Bruker Corporation

Almanac 2010
50 Years of Innovation

think forward

www.bruker.com

Bruker
the performance leader
in life science and
analytical systems.
Right from the beginning, which is now fifty years ago,
Bruker has been driven by a single idea: to provide the best
technological solution for each analytical task.
Today, worldwide more than 4,000 employees are
working on this permanent challenge at over 70 locations
on all continents. Bruker systems cover a broad spectrum
of applications in all fields of research and development
and are used in all industrial production processes for the
purpose of ensuring quality and process reliability.
Bruker continues to build upon its extensive range of
products and solutions, its broad base of installed systems
and a strong reputation amongst its customers. Indeed, as
our customers would expect, Bruker as one of the world's
leading analytical instrumentation companies, continues to
develop state-of-the-art technologies and innovative
solutions for todays analytical questions.

Bruker is the performance leader in

the following technology platforms and
product lines:
Magnetic Resonance
Nuclear Magnetic Resonance (NMR)
Electron Paramagnetic Resonance (EPR)
Magnetic Resonance Imaging (MRI)
Bench-top TD-NMR Process and
GA Systems
Superconducting Magnets
X-Ray and Elemental Analysis
X-RayDiffraction (XRD)
X-Ray Spectrometry (XRF)
X-Ray Crystallography (SCD)
EDS and X-Ray Microanalysis
Optical Emission Spectroscopy (OES)
Combustion Analysis for Metals
Life Sciences Mass Spectrometry
MALDI TOF/TOF Mass Spectrometry
Ion Trap Mass Spectrometry
ESI-(Q)-TOF Mass Spectrometry
ESI/MALDI-FTMS
UHR-TOF MS

Molecular Spectroscopy
FT-Infrared Spectroscopy (FT-IR)
Near Infrared Spectroscopy (NIR)
Raman Spectroscopy
Chemical, Biological, Radiological,
Nuclear and Explosives (CBRNE)
Detection
GC-Mass Spectrometry
Ion Mobility Spectrometry (IMS)
FT IR Stand-off Detection
Biological Classification and
Identification Systems
Explosives Detection Systems
Superconductor Wire Products
and Devices
Low temperature superconductors (LTS)
High-temperature superconductors (HTS)
Hydrostatic Extrusions
Magnets
Synchrotron instrumentation

Bruker. Think forward!

Life
Science

Quality &
Process Control

Materials
Research

Food &
Environment

Pharma &
Biotech

Clinical
Research

ISBN 978-3-929431-24-7

Bruker AXS

Bruker EST

Bruker Daltonics

Bruker AXS GmbH

Oestliche Rheinbrckenstr. 49
76187 Karlsruhe
Germany
Tel: +49 (7 21) 5 95-28 88
Fax: +49 (7 21) 5 95-45 87
info@bruker-axs.de
www.bruker-axs.com

Bruker AXS Inc.

5465 East Cheryl Parkway
Madison, WI 53711
USA
Tel: +1 (8 00) 2 34-XRAY
Tel: +1 (6 08) 2 76-30 00
Fax: +1 (6 08) 2 76- 30 06
info@bruker-axs.com
www.bruker-axs.com

Bruker AXS K.K.

3-9-A, Moriya-cho,
Kanagawa-ku,
Yokohama-shi
Kanagawa 221-0022
Japan
Tel: +81 (45) 4 53-19 60
Fax: +81 (45) 4 40-07 57
info@bruker-axs.jp
www.bruker-axs.com

Bruker BioSpin GmbH

Silberstreifen 4
76287 Rheinstetten
Germany
Tel: +49 (7 21) 51 61-0
Fax: +49 (7 21) 51 71 01
nmr@bruker-biospin.de
epr@bruker-biospin.de
mri@bruker-biospin.de
www.bruker-biospin.com

Bruker BioSpin Corp.

15 Fortune Drive
Billerica, MA 01821-3991
USA
Tel: +1 (9 78) 6 67-95 80
Fax: +1 (9 78) 6 67-09 85
sales@bruker-biospin.com
www.bruker-biospin.com

Bruker EAS GmbH

Ehrichstr. 10
63450 Hanau
Germany
Tel: +49 (6181) 4384-4100
Fax: +49 (6181) 4384-4400
info@advancedsupercon.com
www.advancedsupercon.com

Bruker Daltonik GmbH

Fahrenheitstr. 4
28359 Bremen
Germany
Tel: +49 (4 21) 22 05-0
Fax: +49 (4 21) 22 05-103
CBRN Detection
Tel: +49 (3 41) 24 31-30
sales@bdal.de
www.bdal.de

Bruker Daltonics Inc.

40 Manning Road
Manning Park
Billerica, MA 01821
USA
Tel: +1 (9 78) 6 63-36 60
Fax: +1 (9 78) 6 67-59 93
ms-sales@bdal.com
www.bdal.com

Bruker BioSciences
Pty. Ltd.
Unit 1/28A, Albert St.
Preston, VIC. 3072
Australia
Tel: 1300 BRUKER
Tel: +61 (3) 94 74 70 00
Fax: +61 (3) 94 74 70 70
sales@bruker-daltonics.com.au
www.bdal.com

Bruker Optik GmbH

Rudolf-Plank-Str. 27
76275 Ettlingen
Germany
Tel: +49 (72 43) 5 04-20 00
Fax: +49 (72 43) 5 04-20 50
info@brukeroptics.de
www.brukeroptics.de

Bruker Optics Inc.

19 Fortune Drive,
Manning Park
Billerica, MA 01821-3991
USA
Tel: +1 (9 78) 4 39-98 99
Fax: +1 (9 78) 6 63-91 77
info@brukeroptics.com
www.brukeroptics.com

Bruker Optik
Asia Pacific Ltd.
Unit 509, 5/F, Tower II,
Enterprise Square No. 9,
Sheung Yuet Road
Hong Kong
Tel: +8 52-27 96-61 00
Fax: +8 52-27 96-61 09
asiapacific@brukeroptics.com.hk
www.brukeroptics.com

Australia

Brazil

Germany

India

Japan

Mexico

New Zealand

United States

Bruker BioSpin GmbH

Tel: +49 (7 21) 51 61-0
nmr@bruker-biospin.de
epr@bruker-biospin.de

Bruker India Scientific

Pvt. Ltd.
Tel: +91 (80) 23 61 25 20
cv.manjunath@brukerbiospin.in

Bruker BioSpin K.K.

Tel: +81 (2 98) 52-12 34
info@bruker-biospin.jp

Bruker Mexicana, SA
de CV
Tel: +52 (55) 56 30 57 47
mexico-sales@bruker.com
ventasmexico@bdal.com
info-axs@bruker.com.mx
mexico@brukeroptics.com

Asia-Pacific Area
Headquarters
Tel: +64 (21) 64 08 01
chs@dbal.com
bruker.asiapacific@bdal.com

Russia
and the CIS

Thailand

Bruker do Brasil,
Ltda.
Tel: +55 (11) 55 94-50 30
Tel: +55 (11) 50 52-55 37
info@bruker.com.br

Peoples Republic
of China

Spain

Bruker BioSpin
Pty. Ltd.
Tel: +61 (2) 95 50-64-22
sales@bruker.com.au
Bruker BioSciences
Pty. Ltd.
Tel: 1300 BRUKER
+61 (0)3 9474 7000
sales@bruker-daltonics.com.au
baxs@bruker-axs.com.au

Bruker BioSpin AG
Ltd.
Tel: +86 (10) 68 47-2015
jia.wei@bruker-biospin.cn

Bruker Russia Ltd.

Tel: +7 (4 95) 5 02-90 06
info@bruker.ru

Bruker AXS
Beijing Office
Tel: +86 (10) 68 48-69 46
service@bruker-axs.com.cn

Singapore

Bruker Espaola S.A.

Bruker BioSciences
Espaola SA
Tel: +34 (91) 4 99 40 80
Tel: +34 (91) 6 55 90 13
Tel: +34 (91) 4 49 38 12
bruker@bruker.es

Bruker BioSpin AG
Bruker Southeast Asia
Tel: +66 (2) 6 42-69 00
kkbsea@bruker.co.th
kdcbsea@bruker.co.th
neukbsea@bruker.co.th

Austria
Bruker Austria GmbH
Tel: +43 (1) 8 04-78 81-0
sales@bruker.com.at
office@bruker.at

Belgium
Bruker Belgium
SA/NV
Bruker Daltonics
SPRL/BVBA
Tel: +32 (2) 7 26-76 26
daltonics@bruker.be
bruker@bruker.be

Bruker BioSpin

Bruker AXS do Brasil

Tel: +55 (11) 55 94-50 30

Canada
Bruker BioSpin Ltd.
Bruker Daltonics Ltd.
Bruker Optics Ltd.
Tel: +1 (905) 8 76-46 41
Tel: +1 (604) 5 91-72 99
info@bruker.ca
info@brukeroptics.com
Bruker AXS
Tel: +1 (608) 2 76-30 00
Tel: +1 (800) 2 34-XRAY
info@bruker-axs.com

France
Bruker BioSpin S.A.
Tel: +33 (3) 88 73 68 00
bruker@bruker.fr
Bruker AXS S.A.S.
Tel: +33 (1) 60 95 90 00
secret@bruker-axs.fr
Bruker Daltonique
S.A.
Tel: +33 (3) 88 06 60 40
infomasse@bruker.fr
Bruker Optics S.a.r.l.
Tel: +33 (1) 64 61 81 10
bruker@bruker.fr

Bruker BioSpin MRI

GmbH
Tel: +49 (7 21) 51 61-6500
mri@bruker-biospin.de
Bruker AXS GmbH
Tel: +49 (7 21) 5 95-28 88
info@bruker-axs.de

Bruker AXS
Analytical Instruments
Pvt. Ltd. (New Delhi)
Tel: +91 (11) 24 61 01 23

Bruker Optik GmbH

(Mumbai)
Tel: +91 (22) 67 42 40 23
Bruker Daltonik GmbH,
branchoffice.india
Bremen
@brukeroptics.de
Tel: +49 (4 21) 22 05-0
sales@bdal.de
Bruker Daltonik GmbH,
Leipzig
Tel: +49 (3 41) 24 31-30
sales@bdal.de
Bruker Optik GmbH
Tel: +49 (72 43) 5 04-2000
info@brukeroptics.de
Bruker AXS
Microanalysis GmbH
Tel: +49 (30) 67 09 90-0
info-ma@bruker-axs.de
Bruker Nano
Division of Bruker AXS
Microanalysis GmbH
Tel: +49 (24 07) 56 42-0
info@bruker-nano.de
Bruker-Elemental
GmbH
Tel: +49 (28 24) 97 65 00
info@bruker-elemental.de

Bruker AXS K.K.

Tel: +81 (45) 4 53-19 60
service@bruker-axs.jp
Bruker Daltonics K.K.
Tel: +81 (45) 4 40-04 71
info@bruker.co.jp
Bruker Optics K.K.
Tel: +81 (3) 58 16-21 25
Tel: +81 (6) 63 94-89 89
info@bruker-optics.jp

Israel

Latvia

Bruker Scientific Israel

Ltd.
Tel: +9 72 (8) 9 47-77 05
bsis@bruker.co.il

Bruker Baltic Ltd.

Tel: +371 67 38 39 47
office@bruker-baltic.lv

Italy

Bruker AXS S.A.S.

Tel: +33 (1) 60 95-90 00

Bruker BioSpin S.r.l.

Tel: +39 (02) 70 63 63 70
bruker@bruker.it
Bruker AXS S.r.l.
Tel: +39 (02) 70 63-63 70
axs@bruker.it
Bruker Daltonics S.r.l.
Tel: +39 (0733) 28 31 41
bruker@bdal.it
Bruker Optics Srl
Tel: +39 (02) 70 63 63 70
optics@bruker.it

Maghreb

Malaysia
Bruker Malaysia
SDN Bhd
Bruker Optics
Malaysia
Tel: +60 (3) 56 21 83 03
tak@bruker.com
malay@brukeroptics.com.hk

The Netherlands
Bruker BioSpin B.V.
Tel: +31 (75) 6 28 52 51
biospin@bruker.nl
Bruker AXS B.V.
Tel: +31 (15) 2 15-24 00
info@bruker-axs.nl
Bruker Daltonics B.V.
Tel: +31 (75) 6 28-52 51
daltonics@bruker.nl
Bruker Optics B.V.
Tel: +31 (15) 2 15 24 30
optics@brukeroptics.nl

The Nordic
Countries
Bruker BioSpin
Scandinavia AB
Tel: +46 (8) 6 55 25 10
nmr-support@bruker.se
Bruker AXS
Nordic GmbH
Tel: +46 (8) 6 55 25 60
info@bruker-axs.se
Bruker Daltonics
Scandinavia AB
Tel: +46 (8) 6 55 25 40
ms-sales@bruker.se
Bruker Optics
Scandinavia AB
Tel: +46 (8) 6 55 25 30
optics@bruker.se

Bruker Optics

Bruker Daltonics Inc.

Beijing Representative
Office
Tel: +86 (10) 68 47 40 93-5
hank.wang@bruker.com.cn
Bruker Optics
Hong Kong
Tel: +852 27 96 61 00
Shanghai
Tel: +86 (21) 62 49-90 60
Beijing
Tel: +86 (10) 68 47-20 60
asiapacific@brukeroptics.
com.hk
optics@bruker.com.cn

Poland

Bruker Singapore
Office
Tel: +65 65 00 72 88
sales@bruker.com.sg

South Africa
Bruker South Africa
(Pty) Ltd.
Bruker Daltonics SA
(Pty) Ltd.
Tel: +27 (11) 4 63-60 40
info@bruker.co.za

South Korea
Bruker BioSpin Korea
Co. Ltd.
Tel: +82 (2) 5 93-54 54
nmrsales@bruker.co.kr
Bruker BioSciences
Korea Co. Ltd.
Tel: +82 (2) 596 32 32
info@bdal.co.kr

Bruker Polska
Sp.z.o.o.
Tel: +48 (61) 8 68-90 08
secretariat@bruker.poznan.pl Bruker Optics Korea
Ltd.
Tel: +82 (2) 5 93-61 66
brukeroptics@brukeroptics.
co.kr

Bruker BioSpin
Corporation
(Northeast/U.S. Headquarters)
Tel: +1 (9 78) 6 67-95 80
sales@nmr.bruker-biospin.com
epr@bruker.com
Bruker Optik Thailand mri@bruker-biospin.com
(West Coast)
Tel: +66 (2) 6 32-28 82-5
Switzerland
Tel: +1 (5 10) 6 83-43 00
thai@brukeroptics.com.hk
wcoast@bruker-biospin.com
Bruker BioSpin AG
Tel: +41 (44) 8 25-91 11
United Kingdom (Mid-Atlantic)
Tel: +1 (3 02) 8 36-90 66
sales@bruker-biospin.ch
Bruker BioSpin Ltd.
ma@bruker-biospin.com
Bruker AXS GmbH
Bruker BioSpin MRI Ltd.
(Southeast)
Bruker AXS Ltd.
Tel: +49 (721) 5 95-28 88
Tel: +1 (3 02) 8 36-90 66
Bruker Daltonics Ltd.
info@bruker-axs.de
soeast@bruker-biospin.com
Bruker Optics Ltd.
Bruker Daltonics GmbH
(South)
Tel: +44 (24) 76 85 52 00
Bruker Optics GmbH
Tel: +1 (2 81) 2 92-24 47
sales@bruker.co.uk
Tel: +41 (44) 8 25-91 11
sales@biospin-mri.bruker.co.uk so@bruker-biospin.com
daltonics@bruker.ch
info@bruker-axs.co.uk
Bruker AXS Inc.
optics@bruker.ch
sales@daltonics.bruker.co.uk Madison, WI
sales@optics.bruker.co.uk
Tel: +1 (6 08) 2 76-30 00
Taiwan
Tel: +1 (8 00) 2 34-XRAY
info@bruker-axs.com
Bruker Daltonics Inc.
Tel: +886 (2) 89 82 37 10
Bruker Daltonics Inc.
taiwan_service@bruker.com.tw
Billerica, MA
Tel: +1 (9 78) 6 63-36 60
Bruker Optics
ms-sales@bdal.com
Taiwan Ltd.
Tel: +886 (2) 22 78 73 58
taiwan@brukeroptics.idv.tw

Bruker Daltonics Inc.

Fremont, CA
Tel: +1 (5 10) 6 83-43 00
ms-sales@bdal.com
Bruker Optics Inc.
Tel: +1 (9 78) 4 39-98 99
info@brukeroptics.com

Bruker Optik GmbH,

Leipzig
Tel: +49 (3 41) 2 41 09-10
info@brukeroptics.de
Bruker Optik GmbH,
Bremen
Tel: +49 (4 21) 2 23 19-10
info@brukeroptics.de

Additional information

www.bruker.com/offices

Bruker the group

with analytical excellence,
long time experience and
global presence.

Bruker Corporation
The Bruker Group is a leading provider of high-performance scientific instruments and solutions for molecular and materials research, as well as for industrial and applied analysis. Bruker Corporation (Nasdaq: BRKR), headquartered in
Billerica, Massachusetts, is the publicly traded parent company of Bruker
Scientific Instruments Division (Bruker AXS, Bruker BioSpin, Bruker Daltonics,
Bruker Optics) and Bruker Energy & Supercon Technologies (BEST) Division.

Bruker AXS
Bruker AXS is a leading global developer and manufacturer of analytical
X-ray systems, optical emission spectrometers and combustion analyzers
for elemental analysis, materials research and crystallographic investigations.
Bruker AXS innovative solutions enable a wide range of customers in research
and industry including chemistry, petrochemistry, pharmacy, metals and
steel, semiconductor, cement, minerals and mining, automotive, forensics,
environmental, art and conservation, nanotechnology and life sciences to
make technological advancements and to accelerate their progress.

Bruker BioSpin
Bruker BioSpin is the global market and technology leader in analytical
magnetic resonance instruments including NMR, preclinical MRI and EPR. The
company delivers the world's most comprehensive range of magnetic resonance research tools enabling life science, materials science, analytical chemistry, process control and clinical research. Bruker BioSpin is also the leading
manufacturer of superconducting high and ultra high field magnets for NMR
and MRI.

Bruker Daltonics
Bruker Daltonics is a leading manufacturer of mass spectrometry (MS)
instruments and accessories for life science, pharmaceutical, biochemical and
chemical research as well as for more routine analytical tasks in forensics and
food safety. Technical solutions are based on a comprehensive range of
MALDI-TOF/TOF, ESI-(Q)-TOF, UHR-TOF, ESI-ITMS, ESI/MALDI-FTMS mass
spectrometry systems, as well as automated sample handling systems and
productivity enhancing software designed to answer our customers needs.
Bruker Daltonics is also a global leader in nuclear, biological and chemical detection, with a CBRNE product line based on a broad array of technologies, including mass spectrometry and ion mobility spectrometry.

Bruker Optics
Bruker Optics offers the industry's most comprehensive range of product offerings and solutions based on vibrational spectroscopy. Products include FT-IR
spectrometers; from the world's smallest in size to the highest in resolution,
Near Infrared and Raman spectrometers. Whether its a high-end research system, a life sciences instrument, a routine quality control tool or a process analyzer, Bruker Optics offers a wide variety of innovative analytical solutions.

Bruker EST
Bruker Energy & Supercon Technologies Division is a leading manufacturer and
developer of a broad range of high-performance superconductor wire products
and devices.

Bruker AXS facilities

Bruker BioSpin facilities

Bruker Daltonics facilities

Bruker Optics facilities

Bruker Australia

Bruker Japan

Bruker Germany

Bruker France

Bruker Corporation

Bruker 1960-2010
50 Years of Innovation

think forward
8

www.bruker.com

50 Years of Innovation
The Beginnings
The Bruker group
of companies owes
its existence to
Dr. Gnther Laukien,
who moved to the
Institute for Experimental Physics in
Stuttgart shortly
after finishing his
studies in Physics
in Tubingen in 1952.
From 1952 to 1957,
Prof. Gnther Laukien
he pursed post-doctoral research in NMR Spectroscopy, and in 1958
published a pioneering paper on high-frequency
nuclear magnetic resonance. This paper described
the theoretical aspects that were known at the
time, while also covering the practical aspects of
constructing experimental systems. In 1960, he
was appointed as a Professor for Experimental
Physics in Karlsruhe.
At that time, laboratories in the US were already
building the first high-resolution systems for use
in analytical chemistry. Dr. Laukien recognized the
power in this technique and the need for a system
not yet produced commercially. He set out to fill
this need by establishing his own company.

Bruker Physik-AG was officially incorporated on

September 7, 1960, originally located in the backyard of a Karlsruhe residence. The development of
NMR spectrometers began with the production of
laboratory magnets and power supplies.

In 1962, with competitor systems featuring

significantly higher field strengths, a new spectrometer, the KIS 2, was developed based on
a five-ton magnet that enabled high-resolution
spectroscopy at field strengths up to 90 MHz.
Around twenty KIS 25 MHz and KIS 2 instruments were installed in Switzerland, France,
Belgium and Germany.
When Trb Tuber fell into financial difficulty
midway through the 1960s, Gnther Laukien
founded Spectrospin AG specifically to preserve
its former NMR department.
1963: Bruker NMR pulse spectrometer.

High-Resolution NMR at Trb Tuber;

The Onset of Bruker in Switzerland
Bruker Physik AGs first operational facility in
Hardtstrae, Karlsruhe, Germany.

By 1963, the rapidly-growing Bruker Physik employed a staff of 30 developing both high-resolution
NMR and EPR. With a rapidly expanding market,
Bruker quickly outgrew its space and moved to an
undeveloped parcel in Forchheim, where it was
able to build a facility to better meet its expanding needs.

In Zurich in 1960, Trb Tuber & Company, a manufacturer of complex measuring instruments for
the power station industry, had a small research
department that focused on NMR spectrometers
and electron microscopes.
Their NMR research had benefited directly from
close cooperation with the ETH Swiss Federal
Institute of Technology in Zurich, namely Professors Gnthard, Primas and subsequent Nobel
Prize Laureate, Richard Ernst.
Operating at 25 MHz, and equipped with a permanent magnet, their first KIS spectrometers
were 2 meters tall.

Why the Name Bruker?

Early NMR Spectrometer

In 1960, university professors were not allowed

to commit to commercial
work whilst in a position
of research and teaching.
This meant that Professor Laukien could not
be named as a founding
member; thus co-founder
Dr. Emil Bruker gave the
company its name.

10

Bruker-Spectrospin Cooperation
The establishment of Spectrospin AG set the
scene for close cooperation and a strong synergistic relationship with Bruker. The introduction of
manufacturing agreements saw Bruker specialize
in magnets and power supplies while simultaneously closing down its development of highresolution instruments, leaving Spectrospin AG
to focus on the high-resolution instruments and
equally close down its development of EPR.
An ambitious development project was then
launched to exploit valve-free, solid-state technology. By 1967 successful system demonstrations
of the first fully transistorized instrument immediately led to the delivery of the first HFX 90 to the
Technical University Berlin.
The HFX 90 was the first production spectrometer
in the world to offer three independent channels
for locking, recording and decoupling, working
exclusively with frequency sweep.
Multinuclear NMR

1960: 25 MHz permanent magnet KIS1 NMR system.

Spectra required in 12 hours of acquisition time.
Spectra courtesy: Prof. R. Ernst

1967: HFX 90, the first fully transistorized NMR

system, equipped with three independent channels.

11

50 Years of Innovation
New experiments became possible, while previously impossible or extremely difficult experiments became routine. Pioneering innovations
included spin spectroscopy (homo and hetero),
decoupling, accumulation and completely reproducible scales. To display all the new details made
possible by the system, a new recorder with
60 cm paper width had to be developed.

Fourier Transform (FT)

In 1964, Richard Ernst was the first to develop
a functioning FT process that delivered a significant increase in sensitivity. However, skepticism regarding experiment length and long 13C
relaxation times meant the system was never
commercialized.

1973: NMR spectrometer based on superconducting

magnet technology.

The first demonstrations for American customers took place in 1967. Yale University purchased
two systems, with the first spectrometer being
delivered in 1968 by air cargo.

In 1969, Bruker unveiled the worlds first FT-NMR

spectrometer that enabled broadband proton
decoupling. Developed in Elmsford, the new
spectrometer delivered sensational results. The
new, superior and revolutionary 13C spectra made
a significant impact when presented at the 13C
conference in Anaheim, California.
1971: WH 90, the first FT-only NMR Spectrometer.

Shortly after this installation, Bruker opened its first

US office in Elmsford, New York, and proceeded
to quickly secure a considerable customer base.
At the end of 1970, Spectrospin AG moved to
new, modern premises in Fllanden, near Zurich,
that provided more space and dedicated production facilities. Expansion also saw Bruker extend
its facilities in Forchheim. Consequently, both
companies were well equipped to meet the challenges of the next decade.

12

Throughout the early 1970s sales offices appeared

all over Europe, including the UK and Italy.
In 1969, during the 25th anniversary of the discovery of EPR in Kazan, Bruker undertook its first
activities in, what was then, the USSR.

Other developments were also rapidly progressing at Bruker, including EPR spectrometers, pulse
spectrometers and magnets applied in physics.

1968: First HFX 90 for the United States (Yale Univ.)

being loaded onto a Boeing 707.

This was followed in 1971 with the establishment

of Bruker SA in France. Bruker moved into new
production facilities in Wissembourg and quickly
started producing sub-units.

Another problem with 13C was the lack of decoupling to achieve pure shift spectra with improved
signal-to-noise ratio. Richard Ernst was again the
pioneering figure, being the first to describe noise
decoupling, which solved the problem.
Brukers continuing development of pulse spectrometry saw the first high-power radio frequency
amplifier that could transmit a pulse as well as
decouple. This was followed by a new form of

A new office was also established in Israel,

strengthening relations with the country and with
the Weizman Institute in particular.
In 1972, expansion reached Australia, where
collaboration with local company Selby signified
Brukers arrival.

Driven by its unmatched FT-NMR technology,

Brukers share of the market expanded considerably. In addition, the development of pulse
spectrometry resulted in the construction of the
minispec, a spectrometer dedicated to industrial
applications.
First Industrial NMR Applications

1975:
minispec p20
NMR
spectrometer.

Birth of 13C FT NMR

1975: Mr. Fanf Yi, PRC Vice President and President

of the Chinese Academy visits the Bruker stand
at a trade show in Beijing.

In 1975, Bruker arrived in China. A very successful appearance at the Swiss Industrial Exhibition
in Beijing led to the immediate sale of two WH 90
NMR spectrometers.

The Bruker Group

1969 : One of the first 13C FT Spectra.

Measuring time now reduced to 200 seconds.

During the 1960s, it had become evident that to

be a key player in the analytical instrument market,
a worldwide presence was required with contacts
for customers and researchers at a local level.

broadband decoupling, which was significantly

more effective than Ernsts method, and simpler
to implement. The new technology delivered
unique experimental opportunities that remained
unmatched by Brukers competitors right through
to the 1980s.

The first step had been toward America, a growing hub of NMR research at the time. Despite local
market dominance by US companies, success
was rapid, driven by Brukers unequalled technologies and the widespread approval of the NMR
community.

Japan, South Korea and

Taiwan sales offices
soon followed, and in
1976 Bruker opened its
first facility in Japan.
Bruker was also successful in South America,
with the first instrument
installations taking place
in Venezuela.
1975: Ceremony
for breaking ground in
Tsukuba, Japan.

13

50 Years of Innovation
FT-IR
Bruker began the development of new infrared
spectrometers in the 1970s. Launched in 1974,
the IFS 110 was the beginning of a very successful product line that ultimately led to the foundation of the Bruker Optics division.

Over time Bruker shifted its focus towards preclinical instrumentation, a move which saw the
company develop as market leader in the field,
a position maintained by Bruker BioSpin MRI
today.

Expansion at Karlsruhe

Mass Spectrometry

Unable to expand significantly in Forchheim,

Karlsruhe became the focus for new production
facilities.

Marine Research

In 1982 the company purchased a large factory

complex in Karlsruhe-Rheinhafen that was perfectly suited to the production of magnets for
particle physics research. The site remains the
ideal location for magnet production.

Industrial production of the first mass spectrometers began in the 1940s. In Germany, an early
mass spectrometer was developed in 1948 by
Dr. L. Jenckel, head of Atlas MAT (Mess- und
Analysentechnik) in Bremen.

Bruker Meerestechnik GmbH was founded in

1977, producing small submersibles for the shelf
research and oil exploration sectors, and for
tourism (including the largest tourist submarine
in the world to date). Bruker's increasing on analytical instrumentation led to the later sale of this
division.

A few years later, in 1980, Bruker acquired

this company and renamed it Bruker-Franzen
Analytik, adding robust quadrupole mass spectrometers to the Bruker portfolio. That same year
the first mobile detection system, the MM1,
proved successful in both the civilian and military
markets.

1974: IFS 110, Bruker's first FT-IR spectrometer.

Today, Bruker Optics offers a comprehensive

vibrational spectroscopy product-line that includes
both the worlds smallest benchtop FT-IR spectrometer for routine use, and the worlds highest
resolution FT-IR for advanced research applications.

Mass Spectrometer

1984: Final assembly of the particle spectroscopy

magnet in the Rheinhafen plant.

Magnetic Resonance Imaging

Bruker Medizintechnik GmbH was founded in
1975, offering a product range of mobile defibrillators. By the late 1970s, Bruker was producing
NMR tomographs for clinical and pre-clinical
environments, leading to whole body clinical
scanner instrumentation.
The Onset of Magnetic Resonance Imaging

1983: One of the first whole

body MRI tomographs with air coil
magnet.

14

In 1977 Dr. Franzen Analysentechnik was

founded in Bremen as a spin-off company from
Atlas MAT. Dr. Franzen developed the first tabletop mass spectrometer, based on a quadrupole
mass filter and coupled to a GC.

1978: Bruker submersible Meermaid in action.

Partnership with IBM

The late 1970s was a time of global diversification, and IBMs subsidiary, IBM Instruments,
sought an interest in Brukers wide-ranging product range. IBM invested in Bruker in 1978, and
the partnership witnessed the development of a
large range of instruments for gas chromatography, liquid chromatography and polar graphs, and
optimized IR, NMR and TD-NMR instruments for
routine applications and specific sales initiatives
in the American markets.
The relationship lasted for 10 years, until Bruker
repurchased the IBM holding and integrated a
portion of the developed systems into its own
product range.

In 1991 the Ettlingen site witnessed the opening

of its first building the Bruker NMR Imaging
Development and Application Center an NMR
tomography development, production and demonstration center.
To guarantee the provision of high-quality electronic components for numerous Bruker divisions, Bruker Elektronik GmbH was established
in 1985, equipped with state-of-the-art production and testing equipment.
With an ever-increasing number of biological
applications using magnetic resonance spectroscopy, the company formed the Bruker BioSpin
Group in 2001, bringing together all BioSpin
companies specializing in magnetic resonance,
to ensure market-leading focus and commitment.

1980: MM1 the first mobile detection system.

Thanks to Brukers existing expertise in NMR

and superconducting magnet technology, Bruker
Spectrospin in Switzerland successfully developed a new type of mass spectrometer, with the
first installations of FT-ICR mass spectrometry
systems taking place in 1982.
An innovative collaboration with the Technical
University of Munich in 1983 resulted in a project
to investigate resonant laser mass spectrometry.
The projects success ultimately led to Brukers
introduction of time-of-flight mass spectrometers,
an intrinsic part of the product range to this day.

15

50 Years of Innovation

Mass Spectrometry

With the spectrometers being continuously

enhanced, Bruker mass spectrometry experienced unexpected growth. Mass spectrometry
became a solid base for ground-breaking research
in a broad range of sciences, comprising pharmaceutical, life sciences and clinical research.

In 1997 Bruker-Franzen Analytik GmbH was

renamed Bruker Daltonik GmbH. The name was
chosen to honor John Dalton for his work in formulating the theory of the atomic structure of matter.
The development of two new ionization procedures in the late 1980s, electrospray and MALDI,
enabled the ionization and analysis of biomolecules. This paved the way for the application
of mass spectrometry in molecular biology and
molecular medicine. The development of these
ionization procedures was honored with a Nobel
Prize in 2002.

In 1997 the company witnessed a

change in leadership, brought about by
the death of its founder, Gnther Laukien.
His death was a great loss to the company and the scientific community at
large because his ideas, his motivation,
and his competence as both scientist
and entrepreneur were major driving
forces behind the companys success.
His wife and four sons have continued to
lead the company in accordance with his
vision and beliefs, and the same forwardthinking spirit that drives progress to this
day.

16

Superconducting magnets, an essential component in several Bruker product lines, require

special qualities of wire critical for high-end performance. In order to secure a guaranteed quality
of supply, Bruker acquired the wire manufacturer
Vacuumschmelze, in Hanau in 2003.

In 2006, the Bruker Optics group followed suit,

and finally the magnetic resonance business, the
Bruker BioSpin Group, in 2008.
This unification under one new parent company,
the Bruker Corporation, has created one of the
strongest brands in analytical instrumentation.

Magnets and power supplies for physics research

have been a key constituent for Bruker since its
beginnings in 1960. In 2009, the acquisition of
ACCEL significantly strengthened Brukers position
as a leading developer in the sector. The expanding product range, has resulted in a new division,
Bruker Energy and Supercon Technologies.

1980s: Early FT ICR mass spectrometer.

In 1990, together with scientists from the former

Academy of Science, Bruker founded Bruker
Saxonia in Leipzig. As a subsidiary company of
Bruker-Franzen Analytik, Bruker Saxonia was
dedicated to ion mobility spectrometry.

Superconducting Wire Technologies

1987: Early MS TOF spectrometer.

Bruker Corporation headquarters in Billerica,

Massachusetts, USA.

Moreover, Bruker has recently obtained the

first IVD-CE mark for the MALDI-TOF-based
microbial identification workflow solution, the
MALDI Biotyper. This system is pioneering the
advancement of mass spectrometry in clinical
diagnostics. Global mass spectrometry operations later fell under the umbrella of the Bruker
Daltonics Group.

Bruker Today
In 2008 Bruker Corporation revenues exceeded
the US$ 1 billion mark for the first time, directly
attributable to the company's exceptional customer service, innovation, continuity, and product
quality.

X-ray Technologies
In 1997 Bruker acquired the X-ray spectroscopy
division of Siemens AG, which included prime
manufacturing facilities in Karlsruhe and Madison, Wisconsin. Commercial growth, combined
with additional company acquisitions, quickly
launched Bruker AXS as a leading provider of
X-ray analytical
instrumentation,
significantly extending Brukers
technology portfolio.

D8 ADVANCE,
new generation
of X-ray powder
diffraction
instrument
launched in 1997.

1975: Power supplies for nuclear physics research.

Bruker Corporation
The organizational restructuring of Bruker began
in 2000, as the company adapted to meet the
needs of todays markets and environments. The
Bruker Daltonics group became the first Bruker
company to be listed on the NASDAQ stock
exchange market, followed by the Bruker AXS
group in 2001.
The synergies generated from the improved
integration across development, production and
sales were quickly recognized, leading to the
development of combined systems that would
deliver significant customer benefits. Consequently, in 2003, the Daltonics and AXS groups
were soon merged into a single listed company.

The unique scope of the Bruker product range

remains ground-breaking and influential, evidenced by the many product lines that lead their
respective markets.
Brukers growth in size has further fueled its
highly dynamic nature, driving the introduction of
many key innovations throughout 2009.
Positive and committed progress is assured
through reliance on more than 4000 highly motivated employees, and through continuing excellent customer relations.
Bruker is convinced that these are the ideal
conditions for developing innovative solutions for
tomorrows analytical questions, thereby securing an ever-successful future.

17

Content
NMR
20 AVANCE III / NMR Magnets
22 NMR Probes / CryoProbes
24 TopSpin / Automation
26 Metabolic Profiler / Hyphenation
28 Biomolecular NMR
29 Complete Molecular Confidence
30 JuiceSreener / Immediate Access
32 Ultra-High Field NMR
33 Solid State NMR
34 Small Molecule Analysis
35 Structure Elucidation
36 Analysis of Natural Products
37 Mixture Analysis
38 Power Supplies / RF Transmitters
MRI
42 BioSpec
44 ClinScan
46 PharmaScan
47 USR Magnets
48 BGA Gradient Series
49 MRI CryoProbe
50 ParaVision / Beyond Standard BioSpecs
52 Micro-Imaging
53 IntraGate
EPR
56 ELEXSYS
62 Multi-Resonance Accessories
63 EMXplus
64 EMXmicro
65 e-scan
MS
68 MALDI-TOF and TOF/TOF
70 ION Trap
72 ESI-TOF
74 UHR-TOF and FTMS
76 Ion Sources EASY-nLC and Compass
78 Proteomics Solutions and Chemistry
80 Small Molecules Applications
CBRN
84 Prepared for a World of Changing Threats
85 Answers for Life
86 Stay Prepared - Prepared for the Worst
87 Expect the Unexpected
Vibrational Spectroscopy
90 FT-IR
92 Raman
93 FT-IR & Raman Microscopy
94 FT-NIR
95 Process Analytical Technologies

Bruker BioSpin

Nuclear Magnetic
Resonance

Time Domain NMR

98 the minispec TD-NMR Analyzers
100 HyperQuant

Solutions for Life Sciences

and Analytical Research

X-ray, AFM, OES

105 X-ray Diffraction (XRD)
108 X-ray Fluorescence Analysis (XRF)
112 Optical Emission Spectrometry (OES)
114 Gas Analyzers
116 Microanalysis (EDS)
117 Chemical Crystallography
118 Crystal-Structure Analysis
119 Biological Crystallography
120 Scanning Probe Microscopy
Advanced Superconductors
124 Manufacturing and Applications
126 Low Temperature Superconductors
127 High-Temperature Superconductors
128 Metal Matrix Extrusions

18

think forward

NMR

19

AVANCE III
The AVANCE III is the ultimate
NMR platform for life-sciences and
materials research. Robust, automated
and easy-to-use it is the ideal NMR
analysis system for the pharmaceutical, biotech, and chemical industries,
for metabonomics, materials science,
molecular diagnostics, and much more.
With the enhanced architecture of the
AVANCE III, we introduce the fastest
and most flexible, high-performance
NMR spectrometer on the market.
The AVANCE III is the newest generation
in the very successful AVANCE series,
which has established Bruker BioSpin as
the clear technological and market leader
in NMR and pre-clinical MRI worldwide.
The AVANCE III spectrometer architecture is designed around an advanced
digital concept which provides an
optimized pathway for high-speed RF
generation and data acquisition with
highly modular and scalable transmitters
and multiple receiver channels.

NMR Magnets
The AVANCE III platform provides
25 ns event timing (12.5 ns clock), and
simultaneous phase, frequency and
amplitude switching with capabilities
that exceed the requirements of even
the most demanding solid-state NMR
experiments. The second-generation
digital receiver technology delivers
high dynamic range,
high digital resolution
and large-bandwidth
digital filtering. The
unique digital lock
system provides
the utmost in
field/frequency
stability.

Bruker BioSpin has specialized in the

design and production of magnets and
cryogenic systems for a wide range of
applications, becoming the worlds largest manufacturer of superconducting
magnets for NMR. Bruker BioSpin is
engaged in every aspect of the magnet
business including research and development, production and testing, individual site planning, as well as service
and support.

UltraStabilized
UltraStabilized is our innovative
magnet technology for Ultra-High Field
NMR at 750 MHz to 1000 MHz. This
proprietary technology provides reliable,
stable operation at reduced helium bath
temperature and ambient pressure.

UltraShield UltraStabilized
The US represents the efficient combination of Bruker BioSpins renowned
magnet technologies (UltraStabilized
and UltraShield) for enhanced system
performance and siting flexibility at
Ultra-High Field strength.

UltraShield Plus

AVANCE III Features

Patented Direct Digital
Synthesis
One-chip RF generation
Timing Resolution: 12.5 ns
Minimum event time: 25 ns
Phase resolution: 0.0055
Frequency resolution:
0.005 Hz
Advanced ADC with an
effective resolution of up to
22 bits

The UltraShield Plus magnets represent the latest and most advanced technology ever developed. These actively
shielded magnets provide the smallest
stray field and the greatest immunity to
external field transients, in combination
with the highest performance.

Electromagnetic Disturbance
Suppression (EDS)
Our EDS technology achieves the highest level of shielded performance by
simultaneously reducing both the stray
field and the influence upon magnet
stability of external electromagnetic
field disturbances.

AVANCE III 1000 MHz Console

20

21

NMR Probes

CryoProbes

Solids Probes

CryoProbe technology has delivered

the single largest increase in detection
sensitivity ever achieved in the evolution of NMR equipment. The factor 3-4
jump in sensitivity allows the use of correspondingly smaller sample quantities
that are impractical with conventional
probes, or enables the user to increase
sample throughput up to 16-fold.

Our comprehensive range of the

most advanced solids probes are ideal
for inorganic and biological samples
using experiments such as CP, d.CP,
MQMAS, or REDOR.
Maximal spinning rates are 70 kHz
for the ultra-high speed 1.3-mm MAS
probe for materials science, 30 kHz for
the 3.2-mm triple-resonance Efree MAS
probe for protein research, and 15 kHz
for the 4-mm HR-MAS probe with
Z gradient for metabolomics studies.

X Observe Probes
These probes are optimized for observation of X-nuclei. They are available in
selective or broadbanded versions for
double, triple and quadruple resonance
experiments, including automated tuning
and matching.

H Inverse Probes

The inner coil of these versatile probes,

in multinuclear or selective configuration, is fully optimized for 1H observation
at highest sensitivity with optimal lineshape. The available configurations and
choices of X-nuclei are identical to those
for X Observe Probes.

Product Lines

BBFOplus SmartProbe

Inverse MicroProbes
For highest 1H sensitivity per mole of
substance, e.g. in natural products
applications, Bruker BioSpin offers 1and 1.7-mm 1H/13C/15N fixed-frequency
probes.

BBFO

plus

SmartProbe

TM

Bruker BioSpins new BBFOplus SmartProbeTM delivers highest sensitivity on

both the multinuclear and proton channel. The SmartProbe design exclusively
features a broadband frequency channel
enabling fully automated applications
on protons and the widest range of
X-nuclei. This unique probe technology
enables fluorine applications including
19
F observe with 1H decoupling and vice
versa.

Bruker BioSpin offers the largest range

of CryoProbe configurations from
400 MHz to 1000 MHz, including proton
optimized probes such as our 1.7- and
5-mm inverse triple-resonance probes,
as well as 10-mm dual 13C observe
probes.
The 1.7-mm Micro-CryoProbe offers an
increase in sensitivity per mole of more
than an order of magnitude compared
to a conventional 5-mm probe. For optimal X-nucleus detection we offer the
5-mm Quad CryoProbe in 13C/ 31P/19F/1H
and 15N/13C/ 31P/1H versions. All high-resolution CryoProbes are equipped with
a 2H lock and a Z-gradient. A 1H microimaging CryoProbe is also offered to
enhance the study of sample structure
and properties in the micrometer range.

QCI CryoProbe: Protein Research

BBFO

plus

QCI
CryoProbe

CryoPlatform
Every CryoProbe is interfaced with
a fully automated universal CryoPlatform, which controls the closedcycled cooling system and guarantees
excellent stability during experiments of
any length. Once a CryoProbe is in the
cold state it is just as easy to use as a
conventional probe. The temperature of
the sample, while just millimeters away
from the cold RF coils, is stabilized at
a user-defined value within the usual
accessible range.

Nitrogen Liquifier
The Bruker Smart Nitrogen Liquifier
(BSNL) is an accessory that uses the
extra cooling capacity of the latest generation CryoPlaform to re-condense
the evaporating nitrogen gas from the
magnet dewar. While standard magnets
have a nitrogen refill interval of
23 weeks, the new BSNL greatly
extends this time or even makes refilling
unnecessary.

SmartProbe Applications with X-nuclei

QCI CryoProbe: Small Molecule Applications

Decaborane 11B COSY

Comparison of the 19F, 1H HOESY and HMBC

experiment. While the HOESY spectrum has a
correlation to the proton of the heterocycle, the
HMBC shows a correlation to the NH protons.

22

2D 13C observe TOCSY with 31P & 15N &

1
H decoupling, 4 mg 15N/13C labeled RNA
14-mer, experiment time 40 min.

2D J-RES aliphatic region. Sample: 350 ml unbuffered

male urine in shaped sample tube.

23

TopSpin

Automation

TopSpin is our market leading software package for acquiring, processing

and analyzing NMR data. TopSpin was
designed as a highly intuitive interface for
Windows and Linux users, utilizing the
widespread standards from word processing, graphics, or presentation programs and providing the same convenient
look-and-feel for your NMR applications.

AVANCE NMR systems meet the

most demanding of automation needs
by streamlining every aspect of NMR
analysis, including sample submission,
sample preparation, automatic probe
tuning, data acquisition, processing,
data distribution and archiving. Depending upon the laboratorys needs or
goals, automation may involve highthroughput screening, overnight automation or multi-user open access.

Features
Available for Windows or
Linux PC
New Flow User Interface
consistent with latest PC stand-
ards, the perfect solution for
both beginner and expert
Individual user customization
(fonts, colors, menus, tool-
bars, commands)
Comprehensive on-line documentation for both the
software and its applications
Support tools for regulatory
compliance (audit trailing,
electronic signature)
Flexible licensing for various
usage, including student license

TopSpin User Interface

24

ICON-NMR
Data Evaluation
TopSpin provides a wealth of data processing visualization and administration
features, including:
Comprehensive set of functionalities
for dealing with 1D to 5D data includ-
ing automatic forward/backward or
delayed linear prediction
Inverse Fourier transform processing
of rows, columns, planes and sub-
cubes of nD datasets
Interactive and automatic multi-dimen-
sional peak picking and integration.

One can automatically process series

of data sets, import a variety of NMR
data formats, and administer groups of
data sets to manage projects. The experienced user can write TopSpin extensions in C or Python, including graphic
displays. TopSpin includes, as an option,
a small molecular structure elucidation
suite with automatic spectra analysis,
isomer generation and shift predictionbased structure rating.

This productivity tool excels whenever large numbers of samples are

submitted for standardized experiments, or when many users access
the spectrometer. ICON-NMRTM
supports sample changers and
sample preparation robots. The user
can set up or supervise measurements remotely via a Web browser
from a desktop or pocket PC.

SampleJet
The SampleJet changer for
300-700 MHz NMR systems offers
both high-throughput as well as individual sample capabilities in a single NMR
sample changer. Its versatile design can
accept samples from five 96-position
racks, allowing batch analysis of up to
480 tubes. In addition, the SampleJet
easily accepts single tube samples via
a separate carousel that can hold up to
forty-seven 1-, 1.7-, 3- and 5-mm tubes.

B-ACS 60/120
The Bruker Automatic Sample Changer
(B-ACS) provides dialog-guided steps
which allow the user to easily and effectively perform automatic (continuous)
experiments on most 300-950 MHz
systems. Bruker offers the B-ACSTM in
60- or 120-sample versions for 110-mm
sample tubes with random sample shuffling, optional bar code reader for sample
identification, and individual sample temperature control with an optional sample
heater.

ICON-NMR

25

Metabolic Profiler

Hyphenation

Metabolic profiling and finger printing

is a key process in the pharmaceutical
industry for studying drug efficacy or
toxicology. In clinical research, metabolic
profiling helps to identify biomarker compounds for early disease detection and
monitoring, and enables researchers to
study the effects of drugs in biological
systems in a rapid and robust method.

Integrated Analysis
The Metabolic Profiler is a dedicated,
integrated LC-NMR/MS solution for
metabolic analysis featuring an
AVANCE NMR spectrometer and a
micrOTOF-Q II from Bruker Daltonics.
This system provides a simple, easy
to use and inexpensive base to acquire
the spectroscopic data needed for
basic metabolic profiling. The system
delivers the integration of automated
sample handling, acquisition, collection
and archiving of your data, and enables
the comparative and statistical analysis
needed for your research.

Data Management
SampleTrack is an Oracle based
information system, which utilizes SQL
tools for organizing, searching and
archiving sample information, which can
simplify experimental control of large
sample sets.
Analysis with AMIX

Statistical Analysis
The AMIX program provides a comprehensive range of powerful tools that
enable statistical and spectroscopic
analyses of both your NMR and MS data.
AMIX features Pattern Match - which
can define spectral patterns in multiple
ways and project these to spectra. In
addition, the Multi-Integration features
can be used to identify and quantify
metabolites in complex mixtures.

Reference Compound Spectral

Database
The most complete metabolite NMR
spectral database available which contains over 12,500 spectra of the most
common endogenous metabolites.
By taking into account the effects of
pH, field strength and by using one
as well as two dimensional NMR data,
the database enables the assignment
of metabolites in biofluids, cell extracts
and tissues in a unique and unambiguous way. With the database linked to
AMIX this allows for automatic investigations, such as matching to mixture
spectra. Direct integration into statistical
data evaluation is also possible.

Major tools for small molecule research

and mixture analysis include HPLC, SPE,
NMR and MS. Bruker offers hyphenated
systems to meet various research needs.
While NMR can be used to investigate
the complete mixture, LC-NMR can analyse the individual compounds separated
by the chromatography. Such an LC-NMR
interface could easily be added to the
Metabolic Profiler thereby also enabling
hyphenated LC-(SPE)-NMR(/MS) applications. By combining the structural resolving power of NMR for the separated
compounds with the mass accuracy of
the micrOTOF, we can offer the most
complete system for structural analysis
available today.

LC-(SPE)-NMR
Two different methods for coupling are
possible: Either by coupling the chromatography system directly to the NMR
spectrometer, or by the intermediate collection of the samples. Direct coupling
can be performed as stopflow or on-flow
analysis. For intermediate collection
loop-storage or collection on solid phase
extraction(SPE)-cartridges is possible.
The use of SPE provides an efficient
interface between chromatography and
NMR even enabling the analysis of low
level metabolites.

Hyphenated system including sample

preparation, NMR, LC and MS
LC-SPE-NMR-MS Results

LC-(SPE)-NMR-MS of Apple Juice high resolution mass

spectra from m/z 355.1034 (upper part) of chlorogenic
acid and the comparison with ion trap library (lower part)
1
H NMR spectrum of chlorogenic acid and the comparison
with reference compound commercially available.

AMIX analyzes data and is linked to the Spectral

Database for further comparative analysis.

26

27

Sensitivity Boost for Biomolecular NMR

263 GHz AVANCETM III Solid-State DNP-NMR Spectrometer

DNP-Enhanced CPMAS of 13C-Proline

C

C
C

Features

DNP signal
enhancement = 70

n Turn-key
microwaves on

microwaves off x 5
microwaves off

C Chemical Shift (ppm)

13

15

N Chemical Shift

DNP-Enhanced Experiments

C Chemical Shift

DNP-enhanced NMR
experiments on 15N
Proteorhodopsin (WHYIFreversely labeled) with
10 mM TOTAPOL. 6 mg of
sample in 3.2 mm rotor.
8 kHz MAS at 105 K. 15N13
C NCA correlation experiment to natural abundance
13
C. 15N Proteorhodopsin
(WHYIF-reversed labeled),
6 mg, 10 mM TOTAPOL.
40 hour experiment time.

Microwaves on continuously. Sample courtesy of L. Shi, E. Lake,

L. Brown, V. Ladizhansky, University of Guelph

28

Complete Molecular Confidence (CMC)

is a unique, fully integrated NMR-LC/MSX-ray based solution delivering on-the-fly
molecular formulae determination and
automated structure verification for
small molecules and natural products.
This novel solution can deliver publication
quality results and high-confidence,
analytical support for chemical synthesis,
reference library screening, and
verification.

Complementary Modalities
CMC incorporates Brukers complementary analytical techniques; NMR and
X-ray for structure verification, MS for
molecular formula determination.
Analysis is based on data combined
from all techniques which results in
higher reliability and robustness in highthroughput library screening of small
molecules.

Molecular Profile
CMC yields the Molecular Profile in the form of a
compact report, detailing
metrics for the quality of
the fit of the molecular
formula, as well as any
other sum formula candidates. It delivers a probability for the verification
of the proposed molecular structure,
purity information and approximate
quantity of the sample.

Features

Co

13

Bruker BioSpins 263 GHz AVANCE

DNP-NMR Spectrometer is the worlds
first commercially available solid-state
DNP-NMR system. The 263 GHz
spectrometer enables extended DNP
solid-state NMR experiments, delivering unsurpassed sensitivity for exciting
new applications. Signal enhancements
from a factor of 20 to 80 are possible
on a wide range of samples, with ongoing system optimization delivering
even higher DNP efficiency. The new
high-power gyrotron system, powering
microwaves at 263 GHz, is robust, safe
and easy-to-use, enabling long term
DNP experiments without time limits.
Experiments are performed at a low
temperature of ~100 K using Brukers
innovative low-temperature MAS probe
for sample polarization in-situ, directly at
the NMR field.

Complete Molecular Confidence

solution for DNP-enhanced

solids NMR experiments at high-field
n Polarization enhancement yields up to
a factor of 80 gain in sensitivity for
solid-state NMR
n Unique high-power (25 W) 263 GHz
microwave source
n Easy-to-use software-controlled
high-power gyrotron (9.7 T)
n Optimum beam propagation to the
sample ensured by microwave trans-
mission lines
n New low-temperature MAS probe
technology with built-in waveguide
and cold spinning gas supply
n AVANCE III 400 wide-bore NMR
system

Automated molecular formula

determination and structure pro-
posals by electrospray mass spec-
trometry using SmartFormula3D
Fast and automated structure veri-
fication by Nuclear Magnetic Reso-
nance
Optimum confidence for small mol-
ecule characterization
Unique tool for compound library
screening

Identification of impurities

Enhanced productivity for synthetic

chemists

Quantitation of compounds

Combines Brukers AVANCE III

NMR and micrOTOF-Q II MS
cutting edge technologies

Automated structure determination

using novel X2S Crystal-to-Struc-
ture X-ray system (optional)

29

JuiceScreener
The JuiceScreener, combined with its
SGF Profiling technique, can deliver
huge amounts of information derived
from one single experiment, instead of
multiple individual analysis steps. This
provides higher throughput and reliability than conventional techniques, leading to a significant reduction of cost per
sample. This enables up to 5 times more
sample investigations with no change
in budget, resulting in an improved and
more comprehensive quality control
screening.

Push-Button Routine
SGF Profiling is a fully automated pushbutton routine that needs no interaction
from the operator. From sample bar code
registration, preparation and handling,
to data acquisition and statistical evaluation, all steps are under the control of
SampleTrack, Brukers laboratory information system.

Spectroscopic Database
The screening is based on an extensive
spectroscopic database that includes
thousands of NMR spectra from mainly
authentic juices. Currently the data base
includes about 40 different fruit types
from more than 50 production sites
worldwide. In addition, the database also
provides access to hundreds of small
molecule compounds for further analysis
of unknown ingredients.
Origin Authentification of Orange Juice

Immediate Access to Latest Technologies

Features
Fully automated push-button
NMR solution including evalua-
tion and reporting
Simultaneous absolute quantification
of all relevant organic ingredients for
juice assessment
High-throughput with minimal
sample preparation
Reduced cost per sample
Reliable screening method providing
targeted and non-targeted multi-
marker analyses
Enables the detection of unexpected
fraud
Screening is based on an extensive
NMR spectroscopic database of
more than 3000 reference juices,
obtained from production sites all
over the world
Complex statistical models enable
the analysis of: origin authenticity,
species purity, fruit content, false
labeling, production process control
and sample similarity

Contract Bruker Analytical Services

Everyone can now benefit from Brukers
latest technologies and instrumentation,
and unmatched experience in analytical
applications. We offer supporting services
that include advanced high-resolution
NMR and mass spectrometry applications. Our customers can benefit from
access to the latest developments in the
field through Brukers cooperations with
academic and industrial research labs. Our
experts can also assist you with special
customized projects.

Benefits
n Short

and long term support increases

project handling capacity
n Latest, most advanced Bruker
technologies
n Unique analytical expertise and
knowledge
n Method development and feasibility
studies

Advanced NMR Services

n Structure

verification and elucidation

and purity control
n Quantitative analysis
n Variable temperature experiments
n Screening methods for pharmaceuti-
cal and clinical research
n Food quality control
n Metabonomics studies
n Natural product analysis
n Reaction

Customized Projects
When additional measures are needed,
our technical experts will discuss the
range of special capabilities available to
you. Whether it is a short term project
where specialized equipment is a necessity, method development is required or
feasibility studies are needed, we can
help you with our extensive resources.

Additional Analytical Services

n Mass

Spectrometry & Imaging

(ESR) Spectroscopy
n TD (Time Domain) NMR Spectroscopy
n X-ray Diffraction, Crystallography &
Fluorescence
n FT-IR Spectroscopy & Microscopy
n Raman Spectroscopy & Microscopy
n HPLC
n EPR

30

31

Ultra-High Field NMR

Biological Solid State NMR

TL2 and Efree and 1.3mm MAS product lines

Bruker is proud to be able to deliver

such an outstanding instrument to NMR
researchers who wish to push the frontiers in biochemistry, structural biology
and molecular research areas. The first
Avance 1000 system was installed to
the new Centre de RMN Trs Hauts
Champs in Lyon, France in July 2009.
Worlds first standard-bore, highhomogeneity 1 GHz NMR magnet
Persistent superconducting magnet
UltraStabilized sub-cooling technology
Magnetic field strength of 23.5 Tesla
Proton NMR frequency of 1000 MHz
Standard bore size of 54 mm

Combination of 1 GHz and CryoProbe

Solid-State NMR at 23.5 T: 11B MAS

Sodium-Borosilicate Glass (8 mol% Na 2O / 31 mol% B 2O3 / 61 mol% SiO2)

500 MHz
BO4

BO3

1000 MHz

BO3

BO4

Positive Projection (F2F3 planes)

3D TROSY-HNCA - Fast Acquisition: non-uniform

sampling mode, 10% sparse matrix (10% of regular
sampled data points actually recorded), MDD Processing (Orekhov et al.), experimental time: 80 min.

32

30

20

10
0
/ ppm (11 B)

-10

-20

-30

30

20

10
0
/ ppm (11 B)

-10

Spectra of a sodium borosilicate glass at 11.7 T (500 MHz, a)

and at 23.5 T (1000 MHz, b) and their spectral deconvolution.
The 23.5 T spectrum clearly shows markedly enhanced
resolution. Gaussian line shapes suffice to compose the
spectrum, indicating that in contrast to the 11.7 T spectrum
almost no residual second order broadening is visible.

700 MHz CPMAS Applications

N Chemical shift [ppm]

G51

15

The so-called BioSolids probe product line

is based on one of
two technologies, TL 2
or Efree. For optimum
performance these
probes are configured
as fixed frequency
triple resonance
probes, most often
requested for proton,
carbon and nitrogen.
TL 2 probes yield the
best overall sensitivity
with high 1H sensitivity for inverse detection experiments.

110

V53
V9

R21

G28
F52

120

I30

M25
V44

125

S36

K27

L31

130

K26

K59

K43

L8

E17

W41
L61

T24

E22
Q16
A55

D62

L33

8.0

9.0

Y57

E45

T32
R49

V46 L34

L12

S19

D14

Y15

K39

L10

K60
A11

We41

K18

N35

D40

Q50

Y13

V58
V23

A56

115

10.0

7.0

H Chemical shift [ppm]

15
N -1H inverse detected solid state NMR experiment on SH3.
Data kindly provided by Bernd Reif (V. Chevelkov, K. Rehbein,
A. Diehl and B. Reif, Angew. Chem. Int. Ed. 45: 3878-3881
(2006)

Efree
Efree probes are specifically designed to
minimize RF heating. The two coil configuration provides enhanced sensitivity
for 13C and 15N and the highest tuning
and matching stability for safe, long
term experiments. Minimized RF heating ensures the integrity of your protein,
even while operating at room temperature.

TL2
TL 2 technology is the choice when
high-decoupling fields are needed for
optimum decoupling in J-coupling based
experiments and when sample heating is not an issue. TL 2 probes are best
used for dry and non-salty samples, or
samples that are kept in a frozen state.

1.3-mm MAS
The 1.3-mm probe product line provides
the highest spinning speeds coupled
with high-sensitivity and RF fields.
Where sample heating might become an
issue, convenient low power decoupling
can be employed.

500 MHz CPMAS Applications

23

20
1
JCC

JCC

60

C chemical shift (ppm)

Bruker BioSpin launches a breakthrough

one Gigahertz Ultra-High Field AVANCE
1000 MHz NMR spectrometer. It incorporates the worlds first 23.5 Tesla
standard-bore (54 mm) superconducting
NMR magnet. The high-field strength
and high-field stability, in combination
with the first 5-mm triple-resonance
CryoProbe, enables unique 1 GHz NMR
applications.

JCC

100

1
3
2

13

AVANCE 1000 System with CryoProbe

140

c
180
180

140

100
13

60

20

C chemical shift (ppm)

2D 13C-13C PAR correlation spectra of [U-13C,

15
N]-GB1 obtained at nr= 65 kHz and no (1H)
= 500 MHz with 10 ms PAR mixing. Panel
(c) illustrates some of the representative
long distance contacts that are observed in
an experiment with 10 ms PAR mixing. The
crosspeaks corresponding to the contacts in
panel (c) are circled and marked with numbers in the spectrum.
(Lewandowski et al, J. Phys. Chem. B, 2009,
113 (27), pp 9062-9069)

33

Small Molecule Analysis

Structure Elucidation

TopSpin Structure Verification

TopSpinTM Structure Elucidation

Brukers HSQC structure verification
aid is based on a 1D proton and carbon
prediction. The prediction generates
an error bar for each calculated chemical shift, whose size depends on the
accuracy with which the shift can be
predicted. In an HSQC, when the structure used for the prediction fits the
spectrum, this will result in areas that
contain the cross signals of the acquired
spectrum.
A plot that shows spectrum, structure
and predictions is automatically generated. With this readily accessible information, the spectroscopist can decide
whether or not the structure fits the
spectrum.

a structure-determination algorithm and

structures consistent with the data are
generated. These structures can then
be ranked in accordance to comparison
with chemical shift predictions, thus
narrowing down the possibilities, assisting the researcher in determining their
structure.

The elucidation of molecular structures

from NMR data is a common and often
tedious task. Bruker BioSpin is implementing a set of tools in TopSpin to
facilitate this task. Starting from a chemical formula and common NMR experiments, peaks are automatically selected
and entered into a correlation table.
This information is then interpreted by

Starting Spectra

NH

n
Generated structures are linked to correlation
table
n
Easy evaluation of individual constraints
n
Structures ranked according to chemical shift
prediction

OH

Project Creation

Quantitative NMR - CMCQ

Bruker provides a complete, highly automated workflow for determining NMRbased high-quality concentrations.
Analysis proposals are presented in an
intuitive GUI that automatically generates concentration reports for entire
well-plates.

Intuitive GUI
for manual
control of
automatically
generated
CMCQ results

34

Structure Evaluation

The automatically generated plots provide a quick overview on

the consistency of structure and spectrum leaving the specialist free to focus on evaluation.

In drug discovery, the majority of expensive, false positive screening results

originate from erroneous assumptions
regarding the concentrations of screening compounds. NMR has been proven
superior to other typical methods used
for concentration determination.

Final Structure

n
Enter molecular formula
n
Define data sets to be used

n Additional information such as sample
preparation can be included

Composite Spectrum
n
Display all spectrum
n
Color code
n
Assists interpretation

Correlation Table
n Automatically generated
n Linked to spectra for easy modification
n Manually add additional correlations
n Define peaks as impurity, as folded in F1
n Add additional annotations

Generation Options
n
Control of calculation time
n
Spectral interpretation refinement
n
Required structural elements
n
Excluded structural features

35

Analysis of Natural Products

High-Performance NMR Solutions
highest NMR sensitivity available on the
market. These hardware developments,
in combination with our new software
packages, provide the perfect complement of tools for optimizing your productivity and making new discoveries.

Screening

Recent advances in Brukers NMR technology now deliver the high-performance

solutions necessary to address the complex structural questions confronting natural products researchers. Improvements
in probe design and receivers provide the

Bruker software and hardware assists in

both of these processes by providing the
automation, the instrument stability and
the analysis capabilities needed to complete these tasks on both pure materials
and complex mixtures. Any spectrum
may be added to spectral data bases for
rapid comparisons with new samples
to determine sample similarities and differences. Analysis capabilities enable
the user to find known compounds or
fragments, categorize spectra, and find
unique NMR spectra.

36

AMIX is a unique and powerful software tool which facilitates and automates the comparative analysis of large
sets of spectra for a variety of chemical,
biological and medical applications; e.g.
the analysis of complex mixtures, detection and quantification of metabolites
in body fluids, structure verification in
combinatorial chemistry (AutoDROP TM)
and parallel synthesis, and assessment
of protein-ligand binding assays.
Study of Protein-Ligand Interaction

Peak tracing in set of HSQC spectra enables

the study of protein-ligand interaction.

Statistics

25 g of Jaspamide isolated from sponge

acquired in CDCl3 on a 1-mm MicroProbe
at 700 MHz. 1H TOCSY spectrum acquired
using 32 scans. Total acquisition time 2
hours 15 min. Sample was kindly provided
by Tadeusz Molinski, UCSD.

Sophisticated routines are included for

searching the spectra bases, for displaying results, and for preparing the data
for statistical or correlation analysis.

Data Visualization

Sensitivity

Screening

AMIX MATCH successfully classified the

unknown natural product extract sample to
the proper taxonomy using a user generated
spectral base linked with known taxonomy
data. Spectra and taxonomy data kindly supplied by Cherie Motti, AIMS, Australia.

Mixture Analysis

The available statistical methods include

PCA and co-variance analysis to study
hidden phenomena in ensembles of
spectra, model building and classification to test if new spectra fits a given
set of spectra, and PLS to correlate
ensembles with external information.
Multiple window techniques allow various AMIX tools to be linked and provide
unsurpassed interaction between statistics and spectroscopy.

A powerful front end to AMIX is the

AMIX-Viewer, a multiple-object viewer
which offers unequaled display and
analysis capabilities with direct access
to data from flow-injection NMR and
hyphenated techniques. Thus, 1D, 2D,
and 3D NMR data sets, molecular structures, MS and MSn data, UV absorption
and chromatogram data can be readily
visualized and correlated in an efficient
manner.
AMIX software package

Spectra Bases
AMIX can be used to manage and
manipulate so-called user-expandable
spectra bases, containing 1D and 2D
spectra in an optimally compressed
format which retains the full information
content of the original data.

37

High-Performance Power Supplies

High-Voltage Power Supplies

Bruker Radio Frequency Transmitters

are established in nuclear physics applications all over the world. Our high-voltage power supplies, capable of emitting
power from 100 Watt up to 300 kW
and more, benefit from modern switch
mode design for optimum efficiency
and feature SCR (Thyristor) control to
handle the highest power applications.

Bruker high-voltage power supplies find

their main applications in IOT- and Klystron based RF transmitters in Particle
Physics. Our power supplies provide
high-voltages of up to 50 kV at broad
range, from 1 kW up to several Megawatts. The compact solid-state design
is based either on the latest switch
mode technique or, in the case of highest power applications, based on SCR
(Thyristor) control.

Start-up and operating procedures are

handled automatically ensuring standalone, fail-safe operation, while a solidstate safety system ensures maximum
protection for the transmitter elements
and the user applications.

Choose from single or stacked solidstate amplifiers, whilst IOT amplifiers

deliver optimum peak power conversion
efficiency.

High-Current Power Supplies

Klystron power supply for the MAMI C race track

microtron, Mainz University, Germany.

RF Transmitters

Bruker high-current power supplies are

employed in industry and particle physics research worldwide. Our high-current power supplies, available for pulsed
or DC, monopolar, bipolar or four-quadrant operation, deliver high-currents of
up to 30.000 A. Based on the latest
switch mode technology they ensure
optimum efficiency and enable standalone, fail-safe operation. The option
of linear mode regulation provides maximum stability and minimum noise and
fluctuations from 1% to better than
1 ppm (part per million).

For arc protection our emitter tubes

operate with defined stored energy,
with optional solid-state crowbar circuits to protect the sensitive elements.

For high power applications, our highcurrent power supplies benefit from
SCR (Thyristor) control. We offer singleand multi-channel supplies starting in
the 100 Watt range going up to several
Megawatts.

RF IOT high-power transmitter at ELBE FZD Rossendorf, Dresden, Germany.

38

39

Bruker BioSpin
Content:

MRI Products

42

BioSpec

44

ClinScan

46

PharmaScan

47

USR Magnets

48

BGA-S Gradient Series

49

MRI CryoProbe

50

ParaVision 5.0

51

Beyond Standard BioSpecs

52

Micro-Imaging

53

IntraGate

Magnetic Resonance
Imaging
Solutions for Molecular Imaging
and Preclinical Research

think forward
40

MRI

41

BioSpec
The BioSpec series is designed for
the emerging market of preclinical and
molecular MRI. State-of-the-art MRI
CryoProbe technology together with
ultra-high field USR magnets deliver
high-spatial resolution in vivo enabling
customers to come closer to the molecular and cellular level. Thanks to its innovative modular concept, virtually any small
animal MR imaging application in life
science, biomedical and preclinical
research can be conducted. Whatever
your application is, the BioSpec series
will deliver the optimum solution, will
perfectly equip you for the most demanding tasks and challenges.

Innovative Animal MRI Solutions for Molecular

and Preclinical Imaging

Standard and optional

Product Features
High-end

UltraShield Refrigerated
(USR) magnets from 4.7 up to 11.7 Tesla
A wide range of bore sizes (16 to 40 cm)
for investigations on any kind of animals
Helium zero-boil-off and nitrogen free
magnets for reduced service costs
Scalable AVANCE III architecture with up
to 16 receiver and 6 transmitter channels
Parallel imaging (GRAPPA) for almost all
applications including EPI
Multiple transmit imaging applications
BGA-S gradients with highest
amplitudes, slew rates, shim strengths,
and duty cycles
Motorized animal positioning for
increased throughput

IntraGate
- Self gated steady-state
cardiac imaging (no external triggering
devices)
Phased-array RF coil technology for
maximum sensitivity and minimum scan
times

MRI CryoProbe
delivers an exceptional
increase in sensitivity to 250 %

ParaVision
- Intuitive software package,
for multi-dimensional MRI/MRS data
acquisition,reconstruction, analysis and
visualization

microflex

42

BioSpec benefits from the excellence of

Bruker BioSpin, the global market and
technology leader in analytical magnetic
resonance instruments including NMR,
preclinical MRI and EPR. With an install

base of over 500 MRI systems worldwide and more than 40 local Bruker
offices on all continents, you can rely on
our long term expertise and dedicated
after sales support.

DTI of the Song Control System

(SCS) of Starlings

Cardiac Angiography

DTI is used to quantify seasonal changes

in the SCS. The density of axonal connections changes under hormonal influences.

Visualization of coronary arteries in vivo

(mice) using IntraGate.

Courtesy: De Groof, A. Van der Linden,

RUCA, Antwerp, Belgium.

Mouse Abdomen
T2 RARE abdominal mouse
imaging with excellent contrast.
Courtesy: D. Elverfeldt, B. Kreher,
J. Hennig et al., University Hospital
Freiburg, Germany.

43

ClinScan
With the ClinScan you enter the field
of translational research and molecular
imaging. The ClinScan, a 7 T animal
MRI and MRS scanner is designed to
further facilitate translational research
from mice to men in the field of preclinical and molecular imaging.
ClinScan is Bruker BioSpins solution
for an emerging market of research
MRI systems that allows a direct and
fast transfer of preclinical studies on
animal models to clinical studies on
humans.
By virtue of the strategic alliance with
Siemens Medical Solutions on human
high-field MR systems, ClinScan uses
the clinical user interface syngo MR.
Its operation is identical to that of
Siemens MAGNETOM TIM systems.

Product Description
7 T Bruker USR magnet (Ultra
Shielded Refrigerated, bore size
20 cm or 30 cm)
Bruker gradient and shim coil
(gradient strength of 290 mT/m or
630 mT/m, slew rate of 1160 T/m/s
or 6300 T/m/s)
Bruker RF array coil technology in
combination with numerous animal
handling accessories
Siemens MAGNETOM Avanto
technology with up to 32 receive
channels
Clinical routine user interface syngo
MR to enable efficient workflow
and highly automated state-of-theart MRI and MRS applications on
small animals

Multi Modality Imaging - MRI/PET

Simultaneous in-vivo imaging of a
F-18-FDG labeled mouse heart at 7 T. PET
and MRI acquisition was done in parallel without interference between the two
modalities.

Small Animal MRI Solution for Molecular

Imaging and Translational Research
Clinical User Interface syngo MR

Parallel working and one-click exams

are supported efficiently.
Parallel scanning and reconstruction
are standard. Images can be loaded
and used for graphical slice planning
during reconstruction.
iPAT (integrated Parallel Acquisition
Techniques) further increase the
acquisition speed. iPAT is fully
compatible with the optional phased
array coils.
Dynamic Analysis evaluation and
Mean Curve software allow the
calculation of functions and dynamic
examinations.
IDEA sequence development
environment with research agreement.

ClinScan syngo is the link

for translational molecular
MRI. The syngo user interface
facilitates straightforward
transfer of protocols from
bench top to bedside and
vice-versa.

Cardiac Imaging
True FISP & 2D/3D FLASH segmented
Magnetization prepared TrueFISP
Prospective triggering & retrospective
gating
Retrospectively gated cine imaging
Phase sensitive IR

Cine cardiac imaging

DTI tractography of rat brain

Courtesy: B. Pichler, H. Wehrl,

M. Judenhofer et al., Laboratory for
Preclinical Imaging University Tbingen,
Germany

ClinScan systems are designed for

translational molecular MRI and provide
the clinical routine user interface syngo
MR that facilitates straightforward
transfer of protocols from benchtop to
bedside and vice-versa

44

Rat brain, TSE, GRAPPA iPAT, TR: 2 s, TEeff:

45 ms, Resolution: 78 x 78 m, iPAT factor 1
(left), iPAT factor 2 (right)

45

PharmaScan
Dedicated MR Scanner for Pharmaceutical, Biomedical
and Molecular Imaging Research

Combining High-Field Magnet Performance with Easy

Handling and Siting

The PharmaScan is a high-field, easy-touse and at the same time easy-to-install

and very cost-effective MR-system. It is
designed for MRI applications on small
animals such as mice and rats in the field
of routine pharmaceutical, biomedical
and molecular imaging research. With the
integrated automatic image acquisition
and analysis, fast and reliable results can
be obtained by simple operation of the
system by non-academic personnel, without compromising full flexibility for the
MR expert.

The UltraShielded Refrigerated (USR)

horizontal bore magnet product line
features ultra-high magnetic fields and
variable bore sizes in combination with
easy handling and siting. Field strengths
offered from 4.7 up to 11.7 T deliver
optimum sensitivity for high-resolution
MRI and MRS. The various bore
diameters from 16 to 40 cm ensure
optimal experimental performance on a
wide range of animal MRI applications.
Active shielding based on our well-proven
UltraShield technology provides
minimum stray fields. For ease of operation all USR magnets are nitrogen-free
and include helium refrigeration for zero
boil-off and minimum service intervals.

Mouse Lung Imaging using

Ultra Short TE (UTE) Imaging
Radial scan with ultra short
TE enables the visualization of
detailed lung structures without
using expensive hyperpolarized
helium techniques.

46

USR Magnets

HighResolution
DTI
Coronal map of
the major principle diffusion
direction of a
rat brain. The
diffusion tensor imaging, with 30 diffusion directions, is acquired by the segmented echo planar imaging technique.

Standard and optional Product

Features
H MRI and MRS routine system,
optimized for small rodents (such as
rats, mice, gerbils)
Actively shielded magnets at 4.7 T and
7 T allows easy and cost-efficient siting
16 cm clear bore size with 72 mm free
access for the animal
Parallel imaging (GRAPPA)
High-performance BGA-9 or BGA-9S
(as an option) gradients with highest
amplitude, slew rates, shim strengths,
and duty cycles optimized for small
animal imaging
No Faraday cage required
2
25 m floor space required
Scalable AVANCE III architecture
incorporates up to 4 receivers

AutoPac
- Motorized, positioning
system for routine animal handling and
increased animal throughput

IntraGate
- Self gated steady-state
cardiac imaging requiring no external
trigger devices
Phased-array RF coil technology for
increased sensitivity and reduced scan
times
MRI CryoProbe - Sensitivity increase
up to a factor of 2.5

ParaVision
- Fully intuitive software
package for multi-dimensional MRI/
MRS data acquisition, reconstruction,
analysis and visualization

Features

Ultra-high magnetic fields

Variable bore sizes
Highest field homogeneity
Compact magnet design
Excellent field stability
Optimum external disturbance
suppression
Minimum stray fields
Easy and cost efficient siting
Nitrogen free
Helium refrigeration (zero boil-off1)
Longer service intervals (two years)
Cold delivery and fast installation
Over 100 USR
installations worldwide

High resolution BOLD

activation measured at 11.7 T
USR magnet.
Courtesy: J.Seehafer, M.Hoehn,
MPI for Neurological Research,
Cologne, Germany

USR Magnet Product Line for a wide range of applications

47/40

70/20

70/30

94/20

94/30

117/16

USR

USR

USR

USR

USR

USR

200

300

300

400

400

500

Field Strength (T)

4.7

7.0

7.0

9.4

9.4

11.7

Bore Diameter (cm)

40

20

31

21

31

16

Length (m)

1.49

1.31

1.49

1.49

2.01

1.46

Width (m)

1.65

1.12

1.65

1.65

1.71

1.65

Height (m)

2.37

2.14

2.37

2.37

2.40

2.37

Field Drift (ppm/h)

<0.05

<0.05

<0.05

<0.05

<0.05

<0.05

Weight (kg) 4.700

2.500

5.200

5.500

11.500

7.000

Stray Field (radial x axial) (m x m)

2 x 3

1.5 x 1.5

2 x 3

2.0 x 3.0

2.3 x 3.3

1.7 x 2.8

Service Interval (year)

Zero Boil-off

Yes1

Yes1

Yes1

Yes1

Yes1

Yes1

H Frequency (MHz)

USR systems are available with field strengths ranging from 4.7 to 9.4 T and bore sizes of 16, 20, 30
or 40 cm as shown in the table.
With a valid service contract

47

BGA-S Gradient Series

MRI CryoProbe

Maximum Gradient and Shim Performance in Animal MRI

The Bruker gradient series BGA-STM
delivers unsurpassed performance for
the whole range of animal MRI applications. The unique design provides
highest gradient strengths and slew
rates required for high field animal imaging. The high cooling efficency results
in unmatched duty cycles and as a

New Signal-to-Noise Horizons in Small Animal MRI

consequence of it, modern imaging

sequences with minimum field of view
and a high number of slices for long
experiment times can easily be performed. The integrated shim coils add
up to ultra-strong shim capabilities. The
BGA-S gradients can be operated as
inserts and are easily exchangeable for
maximum flexibility.

Bruker now offers a new series of MRI

CryoProbes for MRI systems. They feature very low temperature, closed cycle
cooled RF-coils and preamplifiers offering
an increase in signal-to-noise ratio (SNR) to
a factor of 2.5 over standard room temperature RF-coils in routine MRI applications.
The use of the MRI CryoProbe in routine
imaging of the mouse brain in vivo at 9.4 T
delivers outstanding image quality. The
increased signal-to-noise ratio enables one
to acquire high-resolution images of the
microscopic structures in the mouse brain
down to the cellular level.

Specifications

BGA-6S

BGA-9S

BGA-12S

BGA-20S

Outer diameter [mm]

113

150

198

303

Inner diameter [mm]

60

90

114

200

Strength* [mT/m] at Imax

1000

740

660

300

Slew rate* [T/m/s] at Umax

11250

6600

4570

1100

Gradient linearity/DSV [% / mm]

5 / 35

5 / 60

4 / 80

3 / 130

Number of RT Shims

Max. cont. gradient all axis

[mT/m each axis]

500

190

210

87

Max. continous gradient one axis

[mT/m]

350

130

167

60

Umax [V]/Imax [A]

300/100

300/200

500/300

500/300

Product Description

* Output values have been measured on MRI system

Product Description
Highest gradient strengths
up to 1000 mT/m
Highest slew rates
Excellent duty cycle
specifications
Very high gradient linearity
Optimal gradient shielding
Maximum shim
performance

Increase in sensitivity to more than 250 %

Flexible design for easy siting
Standardized interface allowing different
MRI CryoProbes to be used with one
cooling system
Efficient design allows minimal distances
between RF-coil and object
Carefully controlled thermal environment
with no cold surfaces in contact with
animal
Cooling down outside the magnet
possible
CryoProbe Spine Imaging

Comparison with Nissle staining

Comparison of micro-structures in the mouse cerebellum with

histological Nissle staining (left). Identification of anatomical
structures like white matter, granular layers, molecular layers and
Purkinje cell layers are possible.
Courtesy: Baltes C. et al., ETH Zurich, Switzerland

T2 spine imaging of mouse

at 46 m in-plane resolution,
total scan time < 7 min.

48

49

ParaVision 5.0

Beyond Standard BioSpecs

Ultimate MR-Acquisition and Processing in Preclinical Research

and Life Science
ParaVision is Brukers software package
for multi-dimensional MRI/MRS data
acquisition, reconstruction, analysis and
visualization for its BioSpec, PharmaScan
and MicroImaging product lines. It offers

an intuitive routine user interface and

cutting-edge techniques for animal MR
imaging and spectroscopy - including a
rich palette of powerful image evaluation
and visualization tools.

Product Description
Intuitive routine workflow
Application-oriented, ready-to-use
protocols
Self-acting, method-specific scanner
adjustments
Automatic instrumentation recognition
Parallel imaging option for all suitable
acquisition techniques with automatic
generation of composed images/
spectra
Half-Fourier (Partial-Fourier) encoding
Real-time display of acquired and
reconstructed data
Data archiving including DICOM export
Development environment with
powerful tools for rapid prototyping
of user-defined experiments and
professional method implementation

New Reconstruction and

Processing Features
Push-button GRAPPA reconstruction
Sum of squares and phase-sensitive
phased-array reconstruction
Phased-array spectroscopy
reconstruction
Partial Fourier reconstruction
EPI reconstruction with efficient ghost
suppression
Navigator techniques to reduce motion
artifacts in EPI and SPIRAL
2D and 3D region growing
Display and analysis of time-course
data with the fitting tool ISA
Frame-selective loading of image
sequences for display, e.g. either
timecourse frames or slices for a
multi-slice movie dataset
3D visualization with surface rendering
Image mask inversion

Vertical BioSpec

Ultra-High Field MRI

The vertical BioSpec has been engineered for MR research investigations of

non-human primates. It enables specifically fMRI studies on monkeys as they
are particularly receptive to behavioral
conditioning while sitting in upright position. The vertical BioSpec are offered
with two different magnet types operating at 4.7 T and 7 T which both have a
high-magnetic field stability and excellent
homogeneity. The actively shielded
gradient coil with integrated shims is
especially designed for a vertically
oriented magnet.

Bruker BioSpin is offering up to 17 T

horizontal MRI BioSpec, enabling highresolution in vivo preclinical MRI on
small animals at a microscopic scale.
The magnet with a bore size of 25 cm
is based on Brukers UltraStabilized
subcooling technology offering excellent
field homogeneity and stability.
A new BGA-STM gradient coil with unsurpassed specifications regarding gradient
field strength, gradient slew rate, and
gradient duty cycle provides best MRI
performance.
These innovations will push the current
limits of animal MR imaging towards
higher spatial and spectral resolution,
enabling new applications in the field
of molecular imaging and preclinical
research.

Anatomical and Functional

Resolution
fMRI-EPI-image with a resolution of
(125 x 125 x 660) m3 in the monkey
visual cortex. Fine details of the visual
cortex (Gen=Gennari Line) including small
cortical vessels are visualized. Each
BOLD-pixel represents as few as approx.
600 neurons.
Courtesy: N. Logothetis, MPI for Biological
Cybernetics, Tbingen, Germany

Designed for research use only.

50

51

Micro-Imaging

IntraGate

CryoProbe for Micro-Imaging

The extension of Bruker BioSpins
cryogenic NMR probe expertise into the
field of MRI microscopy leads to new
and exciting opportunities. Micro-imaging
techniques for small samples with
diameters up to 5 mm benefit from
CryoProbe technology and a factor 4
improvement in sensitivity. The result is
improved image quality, increased spatial
resolution and/or reduced scan times. The
MIC CryoProbes for 1H at 400-600 MHz
offer variable temperature operation over
the range from 0 to 80 C and are used
with a Bruker BioSpin Micro2.5 gradient
system in vertical wide-bore magnets

with bore sizes of 89 mm or larger.

The newly developed dual 1H/13C microimaging CryoProbe is also available.

Research Possibilities

Investigations on plants, insects and

other small animals, embryos, or
histological tissue samples.
Studies of porous and inhomogeneous
objects at intermediate field strengths
with minimum susceptibility distortions
and highest sensitivity.
Studies of fast dynamic processes.
Microliter spectroscopy.

Features:

IntraGateTM is Brukers unique selfgated cardiac MRI technique, delivering

unsurpassed high-quality CINE cardiac
imaging without any external triggering
hardware. With IntraGate, the cardiac
and respiratory cycles are derived from
navigator signals that enable the acquisition and retrospective reconstruction of
cardiac and respiration movies with full
coverage of the R-R interval. In addition,
self-gating with IntraGate guarantees
a steady state condition during acquisition, thus avoiding the flashing effects
common to conventional ECG triggering
and respiratory gating. IntraGate is available for BioSpec , PharmaScan and
Mirco-Imaging systems.

Navigator Signal Processing

Detection of sugar transport. An Angiocanthos plant was fed
with 13C labelled glucose. The C1-13C bound protons (coloured)
overlayed to a proton image of the system cross-section
C1 a-Glucose (93 ppm (13C), 5.42 ppm (1H)), system field
strength 9.4 T, cyclic J cross polarization method in-plane resolution of 13C image: 156 x 156 m2, slice thickness: 5 mm
total scan time 4:00 h.

Courtesy of
M. Wenzler, Max Planck Institut
fr chemische kologie, Jena, Germany

The IntraGate navigator signal records

physiological motion. Cardiac and respiratory traces can be separated from the
navigator signal individually. Using this
information, acquired data are rearranged
according to their corresponding cardiac
and/or respiratory phases. Cardiac motion,
respiratory motion and combined cardiac
and respiratory motion can be visualized
from just one single data set. Temporal
resolution of the CINE movies can be
changed without reacquiring the data.
High-Resolution Cardiac MRI

Excised spinal cord from a rat. Multi direction diffusion

anisotropy experiment along three main axes
(b=1088 s/mm2) at a spatial resolution of 23 x 23 mm2,
slice thickness 250 m, total scan time 22 min.
Sample provided by
C. Faber, T. Weber, Univ. of Wrzburg, Germany

52

8 mm

Cardiac and respiratory movies with

full coverage of the R-R interval, or
respiratory cycle, respectively
Combined cardiac and respiration
movies
Different reconstruction possibilities
of a single data set
Multi-slice data sets can be acquired
in less than 5 minutes
Time course function enables obser-
vation of non-cyclic motion like peri stalsis or uptake of contrast agents
Synchronous multi-slice CINE frames
No triggering devices necessary
Steady-state acquisition
High-temporal and spatial resolution
Predictable scan times in comparison
to conventional triggering
Image quality independent from
cardiac rate

Navigator Signal Time Course

Navigator - Signal (t)

Respiration

Heart

IntraGate CINE of a
mouse heart at the
ultra-high-field of 11.7 T
with (110 x 110) m2 in
plane resolution

53

Bruker Biospin
Content

EPR Products

56

ELEXSYS-II E780

58

ELEXSYS-II E500 CW-EPR

59

ELEXSYS-II E580 FT/CW

60

ELEXSYS-II E540

61

ELEXSYS-II Multi-Frequency

62

Multi-Resonance Accessories

63

EMXplus

64

EMXmicro

65

e-scan

Electron
Paramagnetic
Resonance
Solutions for Life Science
and Analytical Research

think forward
54

EPR

55

ELEXSYS-II Series

ELEXSYS-II E780

Redefining research level EPR

Introduced in 1997 the ELEXSYS has
become the renowned research platform for modern EPR. Over the years
a constant technical evolution has
assured to keep track with new emerging demands of the EPR society. The
second generation of the pulse devices
SpecJet-II and PatternJet-II have been
launched in 2006 and just recently
DICE-II has become available.

9.7 GHz

263 GHz

60 mT

Tempol in polystyrene,
2 mW microwave power,
modulation 10 G / 100 kHz,
5x1015 spins

9380 9390 9400 9410 9420 9410

B0 /mT

Mn2+ in CaO, dispersion (top)

and absorption (bottom) signal,
sample volume 80 l, microwave
power 0.2 mW, modulation
1 G / 100 kHz

The ELEXSYS-II E780 is based on a

unique superconducting magnet with
specifications that match the the needs
of very-high field EPR applications.
Vertical field
89-mm bore
Main field 012 T in < 100 min (21 bit)
Homogeneity 10 ppm in 10 mm dsv
High-resolution sweep coil (19 bit)
High-resolution range 0.2 T

av e

Very High-Field EPR Magnets

ELEXSYS-II: The only commercial

spectrometer series which covers
all EPR techniques
mm -w

Spin echo of the Ecenter

in quartz:
- Single shot
- Non-resonant probe
- Pulse sequence:
0.7-2-0.7 us

Yet another major development step

has now created ELEXSYS-II. The OS9
acquisition server has been replaced
and the SuperX microwave bridge has
been redesigned with improved specifications. The new multi-purpose signal
processing unit (SPU) plays a central
role in the expanded capabilities of the
ELEXSYS-II, replacing the signal channel, fast digitizer, and rapid scan with a
single integrated unit offering unprecedented performance and specifications.

W-Ban

263 GHz Examples

Enables mm-wave very-high field EPR

at 263 GHz
Quasi optical front-end featuring reflection and induction detection
Superconducting EPR magnet incorporating 12 T main coil and 0.2 T sweep
coil
Multiple turn-key operation modes
including CW-, Pulse-EPR, ENDOR and
ELDOR
High-sensitivity single mode resonator
Non-resonant probe for samples up to
5 mm
Variable sample temperature from 4 to
300 K
Safe and robust operation
Runs routine software package Xepr

The ELEXSYS-II E780 is equipped with

a quasi-optical front-end, featuring
reflection and induction detection with
safe and robust operation. The front-end
is interfaced with a single mode resonator for highest sensitivity, and with a
non-resonant probe featuring a larger
diameter for samples up to 5 mm, both
of which allow low temperature measurements down to 4 Kelvin. As with
all other ELEXSYS systems, the E780
is driven by the proprietary Intermediate Frequency (IF) concept for optimum
phase stability and pulse precision, and
runs the Bruker software package Xepr,
for routine and assisted expert workflows.

d
K-Ban
d
Q -Ban
d

Features

A Complete System

X-Ban

Bruker BioSpin has pioneered the worlds

first commercial mm-wave 263 GHz
EPR spectrometer, ELEXSYS-II E780,
representing a first step for Brukers EPR
division into quasi-optical microwave
technology. It incorporates a unique
superconducting magnet that can be
ramped up to 12 T and is combined with
new probe technology for optimum
sensitivity, even on large samples up to
5 mm. Based on the well-proven Bruker
ELEXSYS concept it provides multiple
turn-key operation modes including,
CW-, Pulse-EPR, ENDOR and ELDOR,
thus enabling research groups for the first
time, to routinely use very high frequency
EPR technology.

L-Band

S -Ban
d

The World's First Commercial mm-wave 263 GHz

EPR Spectrometer

CW-EPR

FT-EPR

CW-ENDOR

Pulse-ENDOR

Pulse-ELDOR

Imaging

Saturation recovery

Rapid scan

Transient EPR

ODMR

Quasi optical front-end of ELEXSYS-II E780

56

57

ELEXSYS-II E500 CW-EPR

ELEXSYS-II E580 FT/CW

SuperX: an ELEXSYS feature for the ultimate sensitivity

in CW-EPR
The X-Band ELEXSYS instruments
are equipped with the SuperX feature.
SuperX comprises a selected highpower, ultra-low-noise Dual-Gunn
source, and the super-high-Q cavity.
The combination of these devices
has resulted in an order of magnitude
increase in sensitivity for CW-EPR in
X-band. As one measure for sensitivity
we specify a weak-pitch signal-to-noise
of 3000:1 for the E 500 CW-EPR
spectrometer.

Xepr for experiment design and

data handling
Unprecedented flexibility and ease of
use are the attributes of the Xepr software. Whether you are dealing with a
simple CW experiment or a complicated
multiple-resonance 2D experiment, the
graphical user interface of Xepr ensures
easy instrument control, experiment
definition and execution. .

ER4102 ST

Super X

Cu2+ histidine at 20 K and 20 dB power

Pulsed EPR was initially the pride of

selected laboratories until a real breakthrough was made by Bruker with the
introduction of the ESP380 spectrometer
in 1987. This event marked the beginning
of a new era and set the standard for all
future technical developments in EPR.
The new generation of ELEXSYS-II
FT/CW spectrometers has now been
extended in frequency range ut to
263 GHz. With the recent introduction
of the second generation pulse programmer and transient recorder, PatternJet-II
and SpecJet-II, improvements in digital
resolution and averaging capabilities have
again pushed up the performance level
of the E580.

E 500 Accessories

PatternJet-II

Teslameter
Field-Frequency lock
N and Helium VT systems
2
automated goniometer
DICE-II ENDOR system
microwave frequencies
from L- to W-Band
numerous dedicated probeheads
large selection of magnet
systems

Virtually no experimental limits are

imposed by the PatternJet Series of
pulse programmers. Designed for the
needs of EPR this pulse programmer
features a dynamic range of 109 , i.e. ns
resolution over a time scale of up to one
second. The well established concept of
our first generation PatternJet has been

technically enhanced and carried on to

the second generation PatternJet-II.
A 1 GHz clock, ultra low jitter and
increased memory size are the cornerstones for a further increase in experimental flexibility and precision in data
acquisition.

SpecJet II
With the first generation of SpecJet a
dramatic improvement in pulse-EPR sensitivity could be achieved by high-speed
signal averaging. The SpecJet-II now
further enhances the abilities to capture
fast and short lived transient signals. The
real time display of the averaged echo/
FID can now be toggled between time
and FT mode and greatly facilitate spectrometer handling and signal optimization.
With a sampling rate of up to 1 GHz and a
pulse programmer with 1 GHz clock, the
SpecJet-II is the perfect partner for meeting the evolving needs of pulsed EPR.

ESEEM Application
4-Pulse
ESEEM

E500 Highlights
SuperX microwave units of
world record sensitivity
rapid scan module
stationary and time resolved
experiments
multi purpose signal
processing unit
reference free spin counting

2-Pulse
ESEEM

0
0.01
0.02 0.03 0.04

Field [G]

Standard
super-high-Q cavity for
ELEXSYS Systems

58

0.05

0.06

0.07

Numerous ESEEM sequences are available for increased sensitivity and resolution: 4-pulse (top) vs. the 2-pulse (bottom)
ESEEM spectrum of powder spin label.

59

ELEXSYS-II E540 System

Biomedical research by EPR imaging is a rapidly growing field. Brukers
response to this development is the
E540. Based on the proven ELEXSYS
architecture, this instrument operates
at 1 GHz and provides the seamless
integration of imaging techniques into
EPR spectroscopy. The imaging accessory can also be adapted to an X-band
spectrometer for material science
applications.

Gradient and Magnet System

EPR imaging uses continuous microwave irradiation and stepped field
gradients in 3 dimensions. The 3D gradient coils provide up to 40 G/cm and
are mounted on the pole faces of a
dedicated L-band magnet or an X-band
magnet.
To assure optimum performance,
we have developed a variety of probes
dedicated to specific applications.

E540R23
This probe has an access diameter
of 23 mm, assuring a high-filling factor
(sensitivity) for small animals.

E540R23

E540R36
This probe has an access diameter of
36 mm and is well suited for whole
body mice and rat brain applications.
An electronic matching control compensates effects from animal motion.

E540SC
The surface coil is designed for localized
spectroscopy with or without magnetic
field gradients. An electronic automatching and auto-tuning circuit assures
ease of handling and compensates the
undesired effects of animal movement
during data acquisition.

Imaging Software
The graphical user interface provides a
comprehensive, easy-to-use software
package for all aspects of EPR imaging
in 3 dimensions as well as spectralspatial imaging in 4 dimensions.
The ImageViewer supports further
analysis and visualization of the images,
and the oximetry software package
allows precise determination of tissue
oxygen levels.

ELEXSYS-II Multi-Frequency
Multi-frequency EPR is commonly understood in terms of its relation to CW-EPR
spectroscopy. Brukers commercial
Multi-frequency/Multi-resonance EPR
covers both, CW-EPR and FT-EPR as
well as Pulse-ENDOR and Pulse-ELDOR
at a multitude of microwave frequencies.
Thanks to the ELEXSYS platform design
and the advantageous intermediate frequency (IF) concept, every ELEXSYS
spectrometer can be expanded for stateof-the-art multi-frequency experiments;
now and in the future. All features of
the X-Band CW/FT microwave bridge
are transferred to the new operating
frequency. For each frequency band a
dedicated probe provides a maximum of
sensitivity and ease of use.

SuperQ-FT

High-Frequency/High-Field EPR
and ENDOR at 94 GHz

The Bruker IF Concept not only allows

to up covert to higher frequency but also
to down convert to a lower operating
frequency. This is realized for the first
time with the CW/FT microwave bridge
SuperL-FT. Combined with a local oscillator at 8.5 GHz, all features of the X-Band
CW/FT microwave bridge are transferred
to a frequency range of 0.8 1.4 GHz.

The ELEXSYS family of EPR spectrometers includes two W-band systems, the
E600 and E680. The former is optimized
for CW-EPR experiments at 94 GHz,
while the E680 operates in both CW
and FT-mode.
The variable-temperature W-band
TeraFlex probehead operates from 4 K to
300 K. This resonator is available as an
EPR and EPR/ENDOR version. Samples
can be exchanged at any temperature.

6 T EPR SC
The second generation of W-band super
conducting magnet features a horizontal
field, a main coil with 6 T sweep range,
permanent leads and a 2000 G highresolution sweep coil. Easy and safe
operation is accomplished conveniently
by software only, which allows switching
between the two operation modes just
by a mouse click.

E540SC

60

E540R36

One building block, introduced in 2002, is called

SuperQ-FT, a Pulsed EPR
microwave bridge operating at Q-band (4 GHz).
The SuperQ-FT can be
configured as a standalone unit or as an upgrade
for an X-band E580. The
ER5107D2 resonator is
available as an EPR and
EPR/ENDOR version.

W-band magnet

SuperL-FT

SuperS-FT
The latest addition to our IF multifrequency pulse-EPR suite operates in
S-band (3.4 3.8 GHz) in CW and pulse
mode. The SuperS-FT is available as an
add-on to an X-band E580 spectrometer
for X/S dual band operation.
ESEEM Application

H Q-Band single crystal

HYSCORE

S-Band HYSCORE
of BDPA

61

EMXplus

Multi-Resonance Accessories
E560D-P DICE-II Pulse-ENDOR System

The foundation of EPR

The EMXplus is the next generation of
Brukers successful EMX spectrometer
line, well-known for its premium performance in CW-EPR research. The design
of the EMXplus reflects its dedication to
the heart of the matter: rapid and highquality data.

The DICE unit has been the cornerstone

of pulse-ENDOR applications over many
years. Now the second generation,
DICE-II, has been developed with numerous enhanced specifications. To mention
just one, the frequency range is
1 - 650 MHz covered by two bands.

Flexline
Pulse-ENDOR
Resonator
EN4118X-MD4

Pulsed ENDORinduced EPR

DICE-II supports all known pulse-ENDOR

and related techniques and in addition
opens the way to new applications and
pulse sequences. Multi-frequency pulseENDOR is supported by probeheads
in X-, Q-, W- and mm-wave-band .

Simply power-on the EMXplus and start

your EPR journey. Following self-validation procedures, the EMXplus is ready
to use via Brukers WIN-ACQ software.

The Perfect Duo I

Davies ENDOR spectrum

The Signal Channel and Field Controller work together seamlessly to provide
practically unlimited resolution on both
axes: field and signal intensity.

The Perfect Duo II

E580-400 Pulse-ELDOR unit

The EMXplus Signal Channel now

offers two detection channels in one.
Simultaneous quadrature and 1st & 2nd
harmonic detection schemes are just a
mouse click away.

Electron-Electron Double Resonance

(ELDOR) has become a major tool
in EPR applications over the last few
years. The E580-400 ELDOR unit is
available as an accessory to the
E580 FT/CW-EPR system and transfers
to all other bands generated by the
IF concept.

Accessories & Options

Saturation Recovery ELDOR to

measure molecular dynamics
Xepr graphical user interface for DEER
ELDOR-detected NMR to measure
the ENDOR-equivalent nuclear-
spin spectrum
DEER to measure electron electron spin distances
Hyperfine Selective ENDOR to
correlate the ENDOR and hyper-
fine spectrum

62

The PremiumX microwave package for enhanced sensitivity

The Variable Temperature
Controller can be incorporated
into the EMXplus console
The ER036TM Teslameter
ensures precise g-factor determination in combination with the
integrated microwave counter
The EMX-ENDOR package
allows CW-ENDOR experiments
to be performed on EMXplus
Systems
The full range of microwave
frequencies from L- to Q-Band

Specifications
Typical experiments that can be
performed with the ELDOR unit:

Ultra-high-resolution over large

sweep

Digitally controlled solid-state

microwave oscillator
Frequency range of 800 MHz
Pulse switching unit with 80 dB
isolation
Amplitude control with 30 dB
dynamic range
Fully software controlled

In order to make full use of the

800 MHz frequency range the ELDOR
unit is complemented by the ultra broad
band Flexline resonator series.

The spectra show oxygen in air at ambient

pressure (top) and reduced pressure (middle)
measured at Q-Band. A sweep range of 14 kG
was recorded with 180000 points, resulting
in a resolution of 80 mG, sufficient for the line
width of 300 mG at reduced pressure.

63

EMXmicro

e-scan

The EMXmicro completes the EMX

family and features an electronics cabinet with the footprint of a PC tower.
The instruments micro cabinet can be
combined with all electromagnets and
microwave bridges from L- to Q-Band.

Bruker BioSpins e-scan product line of

table-top EPR (ESR) readers offer dedicated and tailored turn-key systems for
specific Quality Control applications as
well as systems for medical and pharmaceutical R&D applications of Reactive
Oxygen Species (ROS) and Reactive
Nitrogen Species (RNS). All e-scan systems have been designed for and have
proven rock-solid in 24/7 operation with
the best possible price-performance
ratio available today.

A few example applications fields

for e-scan:
Irradiation Dosimetry with Alanine
Dosimeters (ISO/ASTM method)

Food Irradiation Control

(EU standard methods)

Beer Shelf Life: flavour stability

and antioxidant stability (patented
application)

Biomedical EPR research: ROS and

RNS detection and quantification

The standard software of the EMX series

for data acquisition and processing is provided by WinACQ and WinEPR

Dual-mode simultaneous
detection of 1st and 2nd
harmonic EPR spectrum of
a vanadyl sample

Xenon
This new software package is an option
for the EMXmicro/plus series. It features a Linux front end PC with a new
graphical user interface integrating
acquisition and processing in a user
friendly environment. Xenon features
numerous novel tools for data acquisition and processing, e.g. the direct spin
counting method without reference
sample.

e-scan food control inserts

(left) and the cavity template.
(right).

EPR spectrum of an irradiated chicken bone

recorded with the e-scan Food Analyzer.

Xenon user interface

64

65

Bruker Daltonics
Content:

MS Products

68

MALDI-TOF and TOF/TOF

70

ION Trap

72

ESI-TOF

74

UHR-TOF and FTMS

76

Ion sources, EASY-nLC

and Compass

78

Proteomics Solutions and Chemistry

80

Small Molecule Applications

For research use only.

Not for use in diagnostic procedures.

Mass Spectrometry
Solutions for Life Science Research

think forward
66

MASS SPECTROMETRY

67

MALDI-TOF and TOF/TOF

The well-known Bruker Daltonics FLEX
MALDI-TOF-series stands for maximum
performance and reliability. Applicationsspecific solution packages, like MALDI
Molecular Imager or MALDI Biotyper, provide
maximum flexibility and scalability of the
system to answer challenging questions in
expression proteomics, clinical proteomics
and functional genomics.

1160.54

13

= 6.02

Ultra-high Productivity
H/L=0.69
SISLYYTGE K
SISLYYTGEK*
and
Superb Performance
1166.56

1178.57
= 6.02

H/L=0.64

1184.59

EVFEDAAEIR

Sample
preparation

Data acquisition

1447.78
H/L=0.53
= 12.04

1459.82

Data analysis

NLPYKVTQDELK

1561.62
H/L=0.60

autoflex III smartbeam

= 6.02

GFGFVDFNSEEDAK

1567.63

autoflex III smartbeam

microflex

microflex LT/microflex
The microflex instruments are affordable,
easy-to-use and compact benchtop
MALDI-TOF systems with superior
performance. The modular design
supports different and growing user
requirements. Unbeaten 15k resolution
and microScout MALDI targets in
1/4 MTP format distinguish the
microflex from other benchtop
MALDI-TOF systems.

Innovative MALDI-TOF and TOF/TOF MS

technology for reliable and detailed protein
characterization, high-resolution MALDI
imaging and validated biomarker discovery.
The innovative smartbeam-IITM laser
technology in combination with dedicated
high-speed bioinformatics enables LC
MALDI and MALDI imaging applications
with unrivalled speed, improved sensitivity
and excellent resolution. smartbeam-II
outclasses YAG-only laser technology and
provides top-performance with any chosen
matrix with an adjustable laser repetition
rate from 1 200Hz and computercontrolled, adjustable laser focus size from
10 100 m for highest spatial resolution.

1631.86
H/L=0.62
= 12.04

ALELTGLKVFGNEIK

1643.90

Peptide ID (see
Application Note
MT-86)

ultrafleXtreme

1648.66

H/L=0.60

ultrafleXtreme
= 6.02 1654.67

Attain a spectacular level of mass

spectrometry performance: Incredible
sensitivity, resolution and mass accuracy
for high-success expression proteomics,
quantitation and advanced biomarker
2199.98
discovery studies. FirstH/L=0.46
commercially
available 12212.02
kHz smartbeam-IITM laser
= 12.04
technology gives access to superior
performance in any proteomics project.
Our TOF/TOF technology provides
enhanced ion optics for cutting-edge
MS/MS experiments and
second
H/L=0.53
generation PANTM panoramic resolution
2312.10
allows impressive simultaneous mass
= 6.02

FGYVDFESAEDLEK

resolution across a wide mass range

leading to reliable top-down sequencing
capabilities.
The latest innovation in MALDI mass
spectrometry is the TOF/TOF technology
GLSEDTTEETLKESFDGSVR
for ultimate
performance in both 2D gelbased and LC-based proteome analysis.
Our patented LIFT TM technology with up
to 1 kHz data acquisition rate and a highly
automated workflow provide high-quality
MALDI-TOF and TOF/TOF information
from minute sample amounts in just
seconds.
VEGTEPTTAFNLFVGNLNFNK

2318.12

*
68

69

Exceed the Limits of all

Previous Ion Trap Technologies

ION Trap
Brukers novel amaZon ion trap series
opens up new performance levels for
any kind of analytical requirements.

High-Capacity Ion Trap for

highest information content

Equipped with dual ion funnel transfer

for 10x improved sensitivity, novel
technology for highly accelerated data
acquisition as well as a mass resolving
power up to 20,000, this ion trap
reaches unrivalled data quality and
extreme flexibility for a broad variety
of complementary applications like
proteomics, metabolomics, compound
screening and identification as well as
chemical analysis.
The amaZon series is available in two
versions: amaZon ETD for proteomics,
and amaZon X for small molecule
analysis and applied markets.
The amaZon series of ion traps
equipped with the renowned spherical
high-capacity trap, combined with an
ingenious detector design, offers high
performance and superior data quality
for a large range of applications tailored
for highest productivity. Transforming
speed to information, the amaZon series
perfectly answers todays challenges
in molecular characterization.

70

Support of all widely

used Cap- and nanoLC
systems

ProteinScape 2
bioinformatics database
system (see Application
Note MT-84/LCMS-50)

Fully automated screening

for toxins/drugs based on
MS/MS library search.
Push button solution in open
access environment.

amaZon ETD

amaZon X / amaZon ETD

The new amaZon series incorporates key
inventions for unprecedented capabilities:
Spherical ion traps are ideal
tools for ETD & PTR:
1. Simultaneous storage of + and
ions with direct ETD reaction as
soon as anions enter the trap
2. Cations and anions are pushed
towards the center of the trap:
Excellent cross section for ionion-
reactions
3. Perfect combination of resolution
for up to 6+ charge states at high-
scan speed of 4,600 u/sec
4. High m/z range of 3,000 u
5. Easy and fast switching between
ETD and PTR simply by changing
electrical potentials
6. High-mass accuracy (< 0.15 Da) for
fast protein database searches and
successful de novo sequencing.
Features that translate directly to
highly efficient ETD reaction and
superior data acquisition.

First ion trap system with dual ion

funnel transfer for 10x improved
sensitivity over current platforms
Unrivalled scan speed of 52,000 u/sec
at better than unit resolution for fastest
UPLC applications and a maximum
duty cycle in data-dependant MS/MS
and MS n
Ultimate ion trap mass resolving power
up to 20,000 in full scans across the
50-3,000 m/z range at HPLC speed.
Latest ETD/PTR technology for most
efficient, extremely robust and sensi-
tive peptide and protein fragmentation.
The combination of bottom-up CID
or ETD and top-down ETD/PTR
provides new ways for detailed
protein characterization in, e.g. the
unambiguous elucidation of post translational modifications and the
full coverage of the amino acid
sequence including N- and C-termini.

ETD was first commercially available

on Bruker ion traps and is incorporated
in all amaZon ETD systems or available
as a field upgrade for all amaZon X
systems.
Zero Delay Alternating for high speed ion polarity switching without
any sensitivity and time compromise.
Up to 20 Hz MS data acquisition in
both polarities provides for an ideal
combination with fast UPLC separa-
tion. Supported by spectral MS n
libraries, the amaZon is the ultimate
mass spectrometer for MS/MS based
multi-compound screening.

71

Easy Formula Determination

ESI-TOF
Intens.
x10 4
8

High-mass accuracy with

high-dynamic range

64

128

# possible formulae

141

6
109
77

139

69

177
180189

145

51
59

143

93 103
22
2

124
125

2
4

73

26
34
2831

159

147
138146 166
153
156

201
199

113

57
7

227
214

168

155

120
116

48 61

207
218
215

158 172

247

Automated detection of
multiple compounds and
ID of unknowns
(see Technical Note ET-12)

44
130
100
140
174
137
32
249
167
117
248
234
23
60
191200
4043
15
70 747988
162 183
127
18
41
112
193
121
210
119
27 36
1417 25
55
72
231
132
81
80
209221
244
171
37 38424647
235
97105
83
5 8 20
250
21
205
101
54
240
19
243 252
190197 212
255
10
13
161 175
98 123 131
33
213
181
16
45
222
150
108
242
195
179188
106
198
58
39
245
228
136142152160 178
115
114
912
86 91
251 253 254
196
56
122 133 151
78
239
118
89
11 24 29 35
236
206216229
176184
126135144154 173
246
203
186
102
9599
6771 7582 92
50 62

10

11

256

Mass Accuracy
several ppm accuracy
plus Chemical Expertise
additional confidence

12 Time [min]

High-resolution Extracted Ion

Chromatogram (hrEIC)
Detect multiple targets
within one LC-run

numerous

medium

plus SmartFormula
(Mass Accuracy+TIP)
sub-ppm confidence

few
plus SmartFormula3D
(fragments-based TIP)
unambiguous formula ID

Get ultimate confidence in your results.

Bruker Daltonics micrOTOF llTM and
micrOTOF-Q llTM mass spectrometers
feature the very lastest technology
developments to provide maximum
certainty in your research in Small
Molecule Identification, Metabolomics
or Proteomics.
Precious sub-ppm confidence is
available for formula determination in
pharmaceutical impurity analysis,
metabolite identification, pesticide
screening and toxicology & doping
analysis.

single

micrOTOF ll focus
Featuring a mass resolution exceeding
16,500 FWHM and mass accuracy of
better than 2 ppm in combination
with true isotopic pattern analysis,
micrOTOF ll is the perfect choice for
straightforward formula determination of
small molecules, quality control of intact
proteins, and metabolic studies.

Simultaneously, three dimensions of

information promote your analytical
tasks to unrivaled heights of confidence:
1. Measure with unequalled
accurate mass.
2. Validate with sub-ppm confidence
using unequaled True Isotopic
Pattern (TIP) analysis.
3. Benefit from accurate mass and TIP
also in fragments analysis in MS/MS
mode with the micrOTOF-Q ll.

Confident determination of the elemental

composition of a LC-MS peak. Isotopic
pattern information SmartFormula 3D
reduces the number of molecular formula
candidates dramatically.

micrOTOF-Q ll
Precise mass, SmartFormula 3D, MS/MS:
Bruker Daltonics new micrOTOF-Q II
ESI-Qq-TOF mass spectrometer features
the very latest technology developments to
provide maximum certainty in research in
Small Molecule Identification, Metabolomics
or Proteomics. Easy formula determination
of small molecules, metabolic studies,
analysis of complex mixtures, digests and
in-depth evaluation of intact proteins are
key applications. With a superb quadrupole
mass filter and a quadrupole collision cell,
the entire mass range of fragment ions is
available at increased sensitivity for time-offlight mass analysis.

micrOTOF-Q ll

Highest confidence in analytical and

scientific tasks is achieved by the
concurrent availability of marketleading sensitivity, wide dynamic
range mass accuracy and superb
focus resolution power.
micrOTOF ll

72

73

UHR-TOF

FTMS

Both, mass accuracy and

resolution are maintained,
even at an acquisition rate
of 10 spectra/s.

solariX
Intens.
x10 4

358.237959

1.25

0.8 ppm accuracy

1.00

43,000 resolution

0.75
0.50
359.241306

0.25

360.243507

0.00
356

357

358

359

360

361

362 m/z

The latest development from Bruker,

the novel UHR-TOF ultra-high resolution
technology, again proves Bruker
Daltonics leadership in the design of
cutting-edge mass spectrometry.

Maximum information @
maximum speed
maXis is a high-resolution tandem
mass spectrometer offering a nocompromise solution for exceptional
accurate mass, high-resolution and highsensitivity analysis at a speed able to
take full advantage of ultra-high
performance chromatography.
With resolution in excess of 40,000
FWHM and MS and MS/MS mass
accuracy typically between 600 800
ppb at speeds of up to 20 full spectra
per second simultaneously, no other
mass spectrometer is better equipped
to deliver definitive data on complex
samples in proteomics, metabolomics
and small molecule identification
challenges.

maXis

74

Crude oil, APPI positve ion

solariX, the next-generation hybrid

Qq-FTMS, is an easy to use, highperforming system that is equipped to
address the most challenging proteomics
and complex mixture applications.
The broad-band, ultra-high resolving
power (> 1,000,000 @ m/z 400, 7 T) is
essential for tackling complex mixtures,
especially those that are not amenable
to on-line separation techniques
such as; hydrocarbon related analysis
(petroleomics), environmental analysis,
and metabolomics.

325.19510
325.19510

C25H25+
ppm
--0.1
0.1 ppm

325.19845
325.19845

C22H29S+
0.0 ppm

325.19399
325.19399
13C C H S+
1 21 28
0.0
0.0 ppm
ppm
325.19064

325.18253
325.18253
C24H23N+
0.1
0.1 ppm
ppm

C24H23N+
0.1
0.1 ppm
ppm

325.20178
325.20178

325.17805
325.17805
13C C H N+
1 23 23
0.1
0.1 ppm
ppm

For applications that require highperformance LC-MS or LC-MS/MS, the

solariX is ideally suited. New functionality
provides more resolution when it is
needed most and with optional, faster
acquisitions for MS/MS data.

325.175

C19H33S2+
0.1 ppm

325.185

325.195

325.205

325.21617
325.21617

C22H29O2+
0.1 ppm

325.215 m/z

Added top-down versatility is provided

with fully enabled Electron Transfer
Dissociation (ETD). This exciting
new technique, combined with
FTMS performance, is superb for the
comprehensive analysis of proteins
and peptides and their subtle,
posttranslational modifications.
The solariX can be configured with Dual
ESI/MALDI (based on advanced ion
funnel technology) and a range of API
source options (APCI, GC-APCI, APPI).
Low maintenance, refrigerated magnets
are standard with solariX and can be
configured with one of several magnetic
field options (7T, 9.4T, 12T and 15T).

solariX

75

Ion Sources

HPLC for nano-LC-MS/MS Proteomics

The key to performance and

flexibility
In Mass spectrometry, the performance
of the MS system in terms of mass
resolution, mass accuracy and mainly
sensitivity, depends strongly on the
method of ion generation. There is no
single ion source for any application; polar
and non-polar, big and small molecules
require different ionization techniques.
Especially for LC/MS systems there are
numerous ion sources available to meet
any possible application. Bruker Daltonics
offers the biggest variety of ion sources,
all of them with special features and
some of them really unique.

API sources

EASY-nLC: One Click separation

In general atmospheric pressure

ionization (API) is more gentle than
vacuum ionisation techniques like
electron impact (EI). Therefore API is
used for larger molecules like peptides
which would undergo uncontrollable
fragmentation at vacuum ionisation.

It is easy to handle, steady and reliable.

It is a 1D-nanoflow HPLC system tailored
to the requirements of todays proteomics
applications. It is the straightforward
gateway to proteomics discovery and
provides the researcher with:

GC/APCI
The GC/APCI source allows the coupling
of a GC on a Bruker LC-MS (TOF-MS,
UHR-TOF, FTMS). If just a few samples
need to be analysed by a high-resolution
MS there is no need anymore for an
expensive, dedicated GC. Switchhing
from LC to GC and vice versa can be
done within minutes without breaking
the vacuum. This option allows for the
first time the coupling of a GC with a real
high-performance mass spectrometer
for unambigous formula determination
or high-resolution extracted ion
chromatograms.

Simplicity: Easy installation &

operation
Reliability: Robust & steady
Low-Maintenance: Split-free
gradient mixing
A 2D LC-kit is available as an option
Efficiency: minimum peak widths
< 5 sec.
Compact design with small footprint

EASY-nLC

Ease of use and split-free flows

Maximize productivity

The EASY-nLC is a compact, innovative

and affordable nano-HPLC system for
state-of-the-art proteomics laboratories.
Split-free binary gradient mixing down
to the low nanolitre/min range are made
possible by precise direct drive pumps.
Bruker Daltonics CompassTM software
environment fully integrates the EASY-nLC
with Bruker Daltonics mass spectrometry
systems.

Easy-nLC operation is optimized for

Bruker Daltonics mass spectrometry
instrumentation, whether it is connected
online to amaZon X or amaZon ETD ion
traps, micrOTOF ESI-TOF systems, FTMS
sytems or the PROTEINEER fc II MALDI
sample collector for offline measurements
with FLEX series MALDI-TOF/TOF
instruments. Intuitive and simple software
allows the integrated control of the whole
experiment.

micrOTOF II with GC/APCI

source and heated transfer line.
Compass - the common user interface

Types of ion sources and their

fields of application taking the
molecular weight and the polarity
of the analyte into account.

Molecular Weight

100,000

Electrospray

Compass
10,000

1,000

A
P
P
I

LC/APCI
GC/APCI

Low polarity

76

Bruker Daltonics unified software environment

for all life science instruments integrates our
successful modules for instrument control, data
acquisition, processing and interpretation with a
new, global method management. The optional
Compass Security Pack provides all necessary
functions to support work in compliance with
FDA and EU regulations (21CFR part 11/Annex 11).

The database system for proteomics project management

Analyte Polarity

High polarity

ProteinScape is Bruker Daltonics central bioinformatics platform for storage and processing of
MS data. The embedded processing pipeline maximizes the outcome and reliability of your protein
identification. ProteinScape is the bioinformatics backbone of the HUPO Brain Proteomics Project.

77

Integrated Result Driven Workflows

Proteomics Solutions
ProteinScape 2

The Proteomics solution is a comprehensive, integrated platform supporting all

major LC and gel-based strategies that
allow to identify and quantify proteins at
proteomic scale. The ProteinScape
software is the bioinformatics heart,
providing a single software platform for
identification and quantification by gelbased analysis, label-free and labeling
technologies such as SILAC, ICPL or
iTRAQTM, using any of Bruker Daltonics
mass spectrometer platforms. Reporting
tools following the HUPO-PSI guidelines
accelerate the publication process of
proteomics studies dramatically, using
ProteinScape. Both, top-down and
bottom-up strategies are supported
comprising detailed protein characterization tools unique in the market: PTM
discovery with ETD ll on amaZon enables
powerful phosphorylation, glycosylation
and epigenomic work; top-down protein
sequencing provided by the MALDITDS on the ultrafleXtreme with ISD
and T3 -Sequencing is replacing Edmansequencing in the near future for N- plus
C-terminal sequencing of intact proteins
even in case of N-terminal protein
Easy and intuitive data evaluation and commodification.
prehensive data reporting with ProteinScape 2.

Designed for research use only.

The MALDI Biotyper allows fast and

reliable identification and classification
of microorganisms, such as bacteria,
archaea, yeasts or fungi. Single bacterial
colonies can be directly taken from
the agar plate and transferred onto a
MALDI sample target. There is neither
a need for any prior PCR amplification,
nor for the usage of selective growth
media nor for any other preassumptions,
which may influence the outcome of the
analysis. The MALDI Biotyper software
identifies microorganisms by the speciesspecific signal patterns contained in their
respective molecular profiles.

plates and a dedicated software that

controls the acquisition of MALDI-TLC
mass chromatograms and their analysis.
MALDI-TLC provides direct access
to molecular information for various
applications: from quick tests in the
organic synthesis lab to identify side
products to lipidomics and lipid profiling
and all analysis of groups of organic
molecules for which no stale HPLC
procedure is available.

Lipidomics
The direct coupling of thin layer
chromatography with MALDI is enabled
by a new adapter target for Mercks
5*7.5 cm aluminum backed HPTLC

Chemistry
Polymer analysis
MALDI-TOF mass spectrometry and
PolyTools software enable for the rapid
determination of monomer units and end
groups of oligomeric resolved polymer
mass spectra. Characteristic values of the
polymer, like weight average molecular
weight (MW), number average molecular
weight (MN), polydispersity and degree
of polymerization are automatically
calculated from the mass spectra.

MALDI imaging
The MALDI Molecular Imager is
based on solariX and FLEX-series
MALDI-TOF MS with smartbeam-II
laser technology to combine MALDITOF MS technology with histological
tissue imaging. The system enables
high-sensitivity imaging of protein
biomarker candidates in biological
and clinical research based on their
spatial distribution in tissue sections.
The complete imaging solution
provides all tools necessary for
successfull MALDI imaging: the fullyoptical image
automated ImagePrep station, mass
spectrometry, as well as data analysis
and statistical evaluation software.

ID of microorganisms

Spectrometry (FTMS). Quantitative

information of compound classes in
crude oil is indispensable in many
industries. Applying different ionization
techniques such as ESI, APCI and APPI
in negative and positive mode enables
the comprehensive classification of
crude oil.
Crude Oil Classification with FT-MS
30

Petroleomics

18385 Da 6230 Da 7843 Da

MALDI imaging of rat brain. See Application

Note MT-91 for details.

Crude oil is a very complex mixture.

The analysis of the elemental
composition of single compounds of
crude oil is achieved using ultra-high
resolution Fourier Transform Mass

DBE Plot vs. carbon

atoms of compound
class N in positive
ion mode of crude
oil 3/1.

DBE

Protein characterization

Sinopec KD crude oil, ESI positive ion mode - N-compounds

30

25

25

20

20

15

15

10

10

10

20

30

40

50

60

0
70

number of carbon atoms

78

79

Ultimate Confidence

Small Molecules Applications

Identification of unknowns

Analysis of fragments ions reduces possible

formulae to just one candidate

Metabolite detection

The precise mass TOF-MS systems

by Bruker are ideally suited for the
identification of unknown substances in
an LC run. The combination of accurate
mass information and True Isotopic
Pattern allows an unrivalled confidence
in the outcome and a dramatic reduction
in the remaining number of possible
formulae. Common structure elucidation
algorithms are just using the exact mass
and isotopic pattern of the precursor ion
and the exact mass of the fragment ions.
By SmartFormula 3D the isotopic pattern
of the fragment ions is used additionally.
By this possibility the number of possible
hits is in most cases reduced to 1. The
sophisticated algorithm combines the
information of precise mass with
multistep fragmentation, thus dramatically List of sum formulae after reduction by accurate
reducing the number of possible formulae. mass and True Isotopic Pattern.

The major task of metabolite identification is rapid and reliable elucidation of

structural changes. This fact applies
to metabolism of both xenobiotics
and endogenous compounds. Liquid
chromatography hyphenated to
atmospheric pressure ionization mass
spectrometers (LCMS) has become an
integral part of metabolite identification,
and especially ion trap mass spectrometers with their multiple MS capability
have proven excellent tools for this
purpose. Since data acquisition is
performed nowadays in an automated
fashion, data interpretation has emerged
as new bottleneck in the identification
process. The integrated solution
provided by Bruker Daltonik, consisting
of a state-of-the-art MS (either ion
trap, TOF or FTMS) and a sophisticated
software combination of DataAnalysis.

Screening of multiple pesticides

in a single run

OA/QC

List of compounds detected

Deliver an expert analytical result first

time to every walkup lab user, whatever
their knowledge or experience. Compass
OpenAccessTM is the ideal client/server
software system to combine with the
unique chemical formula generation
capabilities of the Bruker Daltonics
micrOTOF llTM, defining a new level of
certainty in chemical information from
open-use LC/MS.

The usefulness of LC/MS/MS for

the unambiguous identification and
quantification of pesticides in complex
matrixes are well known as the ESITOF system can generate highspecificity without limiting the number
of simultaneously observed target
compounds. Further benefits are:
1. Due to mass accuracy apparently
independent of peak intensity, it is
possible to generate extracted ion
traces with a window down to a few
mDa, allowing for extreme selectivity
and simple and fast identification.
2. Due to the conserved correct isotopic
pattern, it is possible to reduce the
number of possible hits within a given
mass interval by at least an order of
magnitude. The derived SmartFormula
strongly helps to find the correct
elemental composition.

and MetaboliteTools provides novel

tools for both metabolite prediction as
well as sophisticated detection and thus
significantly speeds up data interpretation
in this specific application.

Analysis of a complex pesticide mixture

detected with one single run. Resulting search
in TargetAnalysis database based on accurate
mass, isotope pattern and retention time identified more than 250 compounds in a mass range
from m/z 100 to m/z 1000.

Compass OpenAccess allows the

guided use of LC/MS systems, all
under a simple user interface to
select appropriate analytical tasks
with prepared SOPs. It automatically
handles even more advanced analytical
tasks on behalf of the user, such as
automated analysis of isotopic patterns
and evaluation of chemical species using
SmartFormulaTM.

Confirmation of formulae at a glance: Colorbased confirmation is visualized in a well-plate

representation. More details are obtained from
a result table of compounds using Compass
OpenAcess QC.

Designed for research use only.

80

81

Bruker Detection
Content:

CBRN Products

84

Prepared for a World of

Changing Threats

85

Answers for Life

86

Stay Prepared - Prepared for

the Worst

87

Expect the Unexpected

CBRN
Chemical, Biological, Radiological
and Nuclear Detection

think forward
82

CBRNE Detection

83

Answers for Life

Prepared for a World of Changing Threats

The complete product line for
CBRN detection

Bruker Detection confronts the needs

of airport-, emergency responder-,
event- and border-security personnel
not only with military equipment. Special
designed products face these challenges.

CBRN detection technology has always

been the core competence of Bruker
Daltonics. As the first supplier on the
market, we cover the complete range
of chemical, biological and nuclear
detection. Bruker is specialized
in development, engineering and
manufacturing of military hardened and
easy-to-use analytical systems and is
ISO9001 certified.
The product line supports all possible
use cases for the detection of various
threats, and includes handheld point
detectors as well as detection systems
for reconnaissance vehicles, shipboard
or stationary use. Bruker provides
sophisticated CBRN evaluation and
monitoring software.

Safety and Security

Major events such as summits, concerts, parades or sporting events are
part of critical infrastructure and may be
targets of terrorist attacks with CWA
and TIC. Harbor and airport areas as
well as any public buildings are also
most sensitive in terms of any release
of hazardous agents. Stationary and
mobile Bruker detection equipment can
be integrated into monitoring systems
for critical infrastructure.

Quadrupol heart of
the mass spectrometer

84

RAID-AFM
The innovative RAID-AFM is the only
available stationary IMS without a
radioactive source. It can be deployed
for chemical and radiological detection
in vulnerable areas such as airports, sea
ports, sports arenas and other public
facilities.

RAID-AFM
(NC-Version)

Bruker offers a wide product

range including
Mobile-IR

Mobile Mass Spectrometers

Ion Mobility Spectrometers for real
time detection of CWA and TIC
Stand-off detectors based on
passive FTIR
Radiation Meters
Non invasive identification of
CWA in ammunition

System Integration
Our CBRN detectors can be easily
integrated into any kind of CBRN
detection system. The systems are
deployed under various environmental
conditions. Ruggedised design and
sophisticated accessories allow flexible
and extensive applications for the
detection of hazardous compounds by
mounting the systems on vehicles, ships,
helicopters, shelters or by hand-held
use under field conditions. Sophisticated
software supports the integration of
our CBRN detectors. Bruker has over
twenty years of experience in systems
integration.

Mobile-IR

Most chemical substances have their

own infrared signature; just like a
fingerprint. With the new portable FT-IR
spectrometer Mobile-IR, it is easy to
identify unknown chemicals in just a few
seconds, by comparing the fingerprint of
the substance with included data bases.
Unlike other portable instruments, the
Bruker Mobile-IR is designed to be
used under adverse conditions. It is
waterproof to IP67 standards, and offers
a high degree of shock protection.

E2M
The enhanced environmental mass
spectrometer E2M is a mobile, compact
and lightweight GC/MS system for
fast, reliable onsite identification of
organic chemicals from any medium
(soil, water, air). Typical fields of
application are environmental
protection, mobile on-site analysis
and event monitoring. The E2M
fully supports first responders and
homeland security detection and
identification activities.

E 2M

85

Expect the Unexpected

Stay Prepared Prepared for the Worst

The challenge of asymmetric threats in
various environments requires highly
flexible equipment. Bruker Detection
provides a assuring track record of such
equipment, used all over the world.
As technology market leader for more
than 25 years we are ready to Stay
prepared prepared for the worst.

RAID series
A series of chemical monitors, covering
multiple tasks including monitoring of
collective protection facilities and CBRN
filter stations, as well as handheld point
detection for personnel protection
purposes. Based on the well-established
Ion Mobility Spectrometry, all important
CWA and Toxic Industrial Chemicals (TIC)
can be monitored.

Stand-off detector for

atmospheric pollutants
A compact, mobile infrared detector
for real-time remote sensing of
chemical agent clouds. All known CWA
and important Toxic Industrial Chemicals
(TICs) can be automatically identified
and monitored over a distance of several
kilometres either stationary or on
the move. Latest developments have
resulted in linking two ore more RAPIDs
to setup a triangulation system and
allowing tomographic reconstruction of
CWA clouds.

RAPID easily deployable chemical stand-off

capabilty on various platforms.

The RAID-S2 is specially designed for

long term operations. The instrument can
either be operated separately, or several
instruments can be connected
in networks.
The RAID is a compact, easy-to-use
IMS based chemical agent detector for
personal use.

The innovative RAID-XP combines

chemical and radiological detection into
one system.
The RAID-M 100 is distinguished by
its flexible and easy use for portable and
hand-held deployment. It is designed
for fast and sensitiv detection and
identification of CWA and TICs.

Integrated
RAID-S2 sensors

RAPID

RAID-XP

RAID

MM series
The new MM2 sets a milestone in GC/
MS technology with a volume of 43 litres
and a weight of 35 kg. Equipped with
improved Gas Chromatography/ Mass
Spectrometry technique it represents
the new generation of quadrupole mass
spectrometers. The MM2 is optimized
for long-term chemical reconnaissance
in various armoured vehicles, as well as
for mobile chemical agent inspection and
detection missions.

86

MM2

RAID-M 100

87

Bruker Optics
Content:

Vibrational
Spectroscopy

90

FT-IR Spectrometers

92

Raman Spectrometers

93

FT-IR and Raman Microscopy

94

FT-NIR Spectrometers

95

Process Analytical Technologies

Vibrational
Spectroscopy
Advanced Research and QA/QC Solutions
Based on Infrared and Raman Spectroscopy

think forward
88

IR/NIR/RAMAN

89

Most Comprehensive FT-IR Product Line;

from the Smallest in Size to the Highest in Resolution

FT-IR
Bruker Optics has the industrys most
comprehensive FT-IR product-line; from
the worlds smallest FT-IR spectrometer
to the worlds highest resolution.

TENSOR Series
If you need a FT-IR spectrometer that
can rapidly identify, quantify and verify
your routine samples, TENSOR is the
right tool for your laboratory. It combines
the highest performance and outstanding
flexibility with ease of use. A full line of
sample compartment and external FT-IR
accessories enable it to be used for
various challenging applications.

ALPHA
About the size of a lab book, the worlds
smallest FT-IR spectrometer ALPHA will
play a big part in your daily routine.
Plug & play set-up, easy-to-use software,
combined with QuickSnapTM sampling
modules assure powerful and reliable
FT-IR analysis you expect from Bruker.
ALPHA is ideal for academic teaching
and routine industrial applications.

TENSOR 27 FT-IR Spectrometer

VERTEX Series
ALPHA with ATR Sampling Module

Mobile-IR Portable FT-IR

Material Identification Anywhere!
Brukers Mobile-IR is a self-contained,
rugged portable FT-IR spectrometer
that provides benchtop performance,
wider spectral coverage and higher spectral resolution. Its ideal for crime scene
investigation, environmental monitoring and hazardous material identification
applications.

VERTEX 70 FT-IR Spectrometer

The VERTEX Series is built on a fully

upgradeable optics platform that is
designed with the utmost flexibility in
mind. Multiple input and exit ports allows
users to connect various external and
internal accessories and components
to customize the instrument based on
applications. VERTEX spectrometers
share a wide range of features and utilize
patented RockSolidTM and UltraScanTM
interferometer designs. With the vacuum
models, peak sensitivity in the mid-, nearand far IR regions is obtained without the
fear of masking very weak spectral features by air water vapor absorptions.

Mobile-IR

EM27 Open Path FT-IR

Providing laboratory grade performance,
the EM27 open-path FT-IR can easily
be deployed in the field for various environmental air monitoring applications.
Emissions from smoke stacks and waste
disposals, hazardous emissions from
chemical accidents can be observed with
an operating range of up to several kilometers.

90

VERTEX 80v Vacuum FT-IR Spectrometer

IFS 125HR

EM27 Open Path FT-IR

IFS 125 Series

The IFS 125 is built for performance with
each instrument component optimized
to approach the theoretical limit of sensitivity. It offers the highest spectral
resolution available down to 0,001 cm -1,
a resolving power of up to 10 6 and the
wide wavelength range from 5 cm -1 in
the far-IR/THz to 50,000 cm -1 in the UV.
The mobile IFS 125/M is dedicated to
gas phase absorption studies, frequently
applicable to atmospheric research.

91

Raman
The Raman effect is based on the inelastic scattering of monochromatic light with
matter. As the complementary vibrational
technique of IR spectroscopy Raman provides detailed molecular structure information. Due to its nondestructive
characteristic, Raman spectroscopy
is ideally suited for in-situ analysis of
macro and micro samples ranging from
materials research to quality control. The
Raman spectrum reveals valuable information about crystallinity, polymorphism
and phase transitions. Raman spectroscopy combines high-information content,
no sample preparation and the use of
fiber optic probes for remote sampling.

FT-IR & Raman Microscopy

Bruker Optics added FT-Raman
capabilities to its product line shortly
after the technique was first reported
in late 1980s. Since then, continual hardware and software improvements, as
well as the development of various sampling accessories, helped Bruker maintain
the tradition of innovation and excellence in this scientific instrumentation
technique. Today, Bruker offers a variety
of Raman (both dispersive and Fourier
transform) instruments for laboratory and
process applications.

MultiRam

Sample visualization is the important first

step in the analysis of almost any sample.
Infrared and Raman spectroscopy are versatile and powerful analytical techniques
that can be applied to micro-analysis.
Brukers FT-IR and Raman microscopes
are built on state-of-the-art optical

HYPERIONTM Series
Featuring full automation, infrared
chemical imaging, crystal-clear sample
viewing and a wide variety of IR and
visible objectives, the HYPERION
series provide everything needed to
conduct the most demanding microanalysis easily and efficiently. It can be
coupled to TENSOR and VERTEX
Series FT-IR Spectrometers.

HYPERION 2000
coupled to TENSOR 27

The MultiRAM is a stand-alone highperformance Fourier transform Raman

spectrometer. It has a large sample compartment to utilize an extensive range of
pre-aligned sampling accessories that are
designed to accommodate all types of
sample formats; from powders to liquids
in vials.

The HYPERION 3000 represents the

pinnacle of infrared microspectroscopy,
incorporating state-of-the-art Focal Plane
Array detectors for the most demanding
infrared imaging applications. High-resolution chemical images can be collected
in a matter of seconds.

SENTERRATM
Brukers SENTERRATM is an easy to use
Raman microscope that combines many
novel features such as the patented
SureCal permanent calibration, fluorescence rejection and on-demand confocal
depth profiling. With a wide variety of
excitation lasers providing high-spectral
resolution, it is ready to challenge any
microanalysis research applications.

MultiRam Stand-Alone FT-Raman

RAMII FT-Raman Module

Designed as an add-on module, Brukers
RAM II is a dual-channel FT-Raman spectrometer that can be coupled to VERTEX
series multi range FT-IR spectrometers.
It combines fast and easy sample handling and maximum suppression of disturbing fluorescence, expected from
FT-Raman.

SENTERRA Raman Microscope

RamanScopeIII

RAMII coupled to VERTEX 70 FT-IR

92

microscopy platforms that provide optimal sample visualization and also feature
chemical imaging and mapping. Areas
of applications include material science,
forensics, mineralogy, failure analysis,
content uniformity, sample homogeneity
and quality control.

When sample fluorescence is a problem,

FT-Raman microscopy with near infrared
1064 nm excitation is frequently the only
solution. RamanScopeIII can be coupled
to Brukers FT-Raman spectrometers,
and be combined with the SENTERRATM
dispersive Raman microscope as a hybrid
solution.

93

FT-NIR

Process Analytical Technologies

Integrating sphere
provides easy
reflection analysis

Discover the flexibility of

Near Infrared Spectroscopy
Choosing the best possible sampling
method is crucial when solving a specific
analysis task. Near-Infrared Spectroscopy
(NIR) is an ideal technique for both online as well as in the laboratory. It offers
several advantages over traditional methods, including the ability to make measurements remotely over fiber optics,
rapid results, and multiplexing capability.

Today, many companies are not only

striving to manufacture high-quality
products, but also increase production
efficiency by installing the analytical
systems directly into their production
plants. This improves process verifiability
and gives the company the opportunity
to optimize material use.
Sample
compartment
for vials

MATRIX-F FT-NIR Spectrometers

NIR spectroscopy has largely replaced

a number of wet chemical analysis
methods. With the fiber optics and the
integrating sphere sampling techniques,
NIR spectroscopy does not require any
sampling preparation. It is a fast and precise tool for the nondestructive analysis
of liquids, solids and paste-like materials, saving costs by reducing time and
reagent use.

Fiber Optic
probes
for remote
sampling

The award winning MATRIX-F FT-NIR

spectrometers allow the direct
measurement in process reactors and
pipelines, leading to a better
understanding and control of the process.
Its innovative design provides
consistent high-quality results, less
downtime and direct method transfer.
MATRIX-F duplex FT-NIR Spectrometer

MPA Multi Purpose Analyzer

MATRIX-MF FT-IR Spectrometers

Brukers dedicated FT-NIR spectrometer

MPA offers everything you need for the
analysis of liquids, solids, powders and
tablets. Selection of the different
measurement accessories is
completely software controlled
and validated, without the need for
any manual exchange.

Utilizing the information rich mid-IR

region for use in both laboratory and
process environments, the MATRIX-MF
is a process ready spectrometer that is
ideal for real-time monitoring and analysis
of chemical and biological reactions.

MATRIX-MF FT-IR Reaction Monitoring

MPA

MATRIXTM Series

SENTINEL Raman Spectrometer

The award winning MATRIX series

process-ready FT-NIR Spectrometers
incorporate state-of-the-art optics for
outstanding sensitivity and stability.
Available configurations include fiber
optic coupling up-to 6 probes and
integrating sphere.

With patented automatic calibration,

curve slit correction for aberration free
imaging and the low noise CCD, Brukers
SENTINEL Raman spectrometer brings
innovative insight to process monitoring
and control applications.

MATRIX-I

94

Brukers technology base includes

FT-IR, FT-NIR, Dispersive NIR and
Raman Spectroscopy. This allows us
to offer a choice of analytical solutions
based on applications or sampling
points. The robust design of our
spectrometers enable use in tough
conditions in the production plant.

SENTINEL Dispersive Process Raman

95

Bruker Optics
Content:

TD-NMR Products

98

100

the minispec TD-NMR Analyzer

HyperQuant

Time Domain NMR

Time Domain Benchtop NMR Analyzers

think forward
96

TD-NMR

97

the minispec TD-NMR Analyzers

The minispec benchtop product lines
utilize Time-Domain (TD-)NMR
spectroscopy, a method similar to
High-Resolution NMR and Magnetic
Resonance Imaging, MRI. Unique
permanent magnet and radio frequency
(RF) technologies are applied to investigate the sample as a whole, nondestructively and non-invasive.

Dedicated Solutions for

Industrial Quality Control

Turn-key solutions for Quality Control

(QC) are offered with straight-forward
calibrations comprising well-known
international recognized standard
methods according to ISO, ASTM and
AOCS. the minispec series provide also
a sound basis for R&D applications like
MRI contrast agent research, droplet
size determination of emulations and
obesity research

the minispec Plus

software displays
results in seconds

the minispec
turn-key
analysis workflow

Readily available calibration

standards, such as for the
spin finish analysis

No sample preparation,
just insert sample into
the minispec mqone

the minispec mq Series

The award winning mq series covers
a wide range of applications and offer
expansion capabilities for both routine
quality control and R&D.

the minispec mq Series

With the addition of innovative accessories and readily exchangeable probe

assemblies, the mq series is suited
to a full range of time domain NMR
measurements. Typical applications
include pharmaceutical contactless check weighing, contrast agent
analysis, droplet size determination in
emulsions, and others.

the minispec mqone

The mqone takes the minispec mq
series product line further into the
realm of routine industrial applications.
The minispec mqone analyzer is not
just a benchtop system; it is a dedicated
analyzer providing a complete solution
off the shelf. With easy installation,
comprehensive calibration and calibration transfer standards, the mqone is
ready to use in minutes.

the minispec mqone Analyzers

mqone SFC Analyzer
Solid-Fat Content (ISO, AOCS)
mqone Seed Analyzer
Oil and Moisture (ISO, IUPAC,
AOCS)
mqone Hydrogen Analyzer
Hydrogen in Fuels (ASTM)
mqone Spin Finish Analyzer
Finish on Fibre, Oil-Pick-Up (OPU)
mqone Polymer Analyzer
Xylene-soluble in PP
mqone Total Fat Analyzer
Precise Fat Quantitation

the minispec LF Series

Brukers minispec LF Series Whole
Body Composition Analyzers provide
a precise method for measurement of
Lean Tissue, Fat, and Fluid in live mice
and rats. The longitudinal studies are
possible as the animal is carefully handled without the need for anesthesia.
Measurements with the LF Series are
done in minutes without the need for any
sample preparation.
the minispec LF90

the minispec mqone

98

99

HyperQuant
HyperQuantTM is a benchtop time-domain
NMR reader that precisely and quantitatively delivers both the magnetic hyperpolarization and thermal polarization status
of a sample. This proprietary solution
applies a unique permanent 0.94 Tesla
magnet system combined with an innovative MR probe design and novel NMR
pulse sequence capabilities. This unique
combination enables quantification of the
thermal polarization level of 13C-labeled
samples using volumes as low as 1 ml.
The hyperpolarization enhancement
factors can be obtained directly on the
sample of interest, without the need for
a separate calibration reference.

13

C measurement

C TD-NMR signal of the thermally polarized (right) with statistics

on the superior restability (left)

13

100

Effect of Hyperpolarization

Decay of the Hyperpolarized 13C signal

Quantifying
Hyperpolarization
Hyperpolarization
Features
Direct quantification of
magnetic hyperpolarization
and thermal polarization levels
Calibration-free technology
based on direct comparison
of hyperpolarized and ther-
mally polarized state
13
Turn-key
C application
Proven bench-top
TD-NMR design
Unique 0.94 T permanent
magnet system
Only 1 ml of sample volume
required
Tracing of the
13C hyperpolarization decay
Thermal signal determination
with 99% accuracy
Quantifying concentrations of
fully labeled 13C samples
External trigger interface to
HyperSense
Applicable to all hyperpolar-
ization methods including
DNP and Para-Hydrogen

Hyperpolarization promises to be a useful

technique with its potential to boost
contrast in MRI and sensitivity in solidstate NMR. Hyperpolarization provides a
means to increase the nuclear magnetic
polarization by orders of magnitude
(enhancement factors of 100,000) from
the otherwise physical limit of the thermal
Boltzmann polarization. Hyperpolarization
can be obtained by various mechanisms,
both physical and chemical in nature, such
as DNP (dynamic nuclear polarization) and
parahydrogen induced polarization (PHIP).
Typically labeled 13C samples are utilized
because of the preferential MR properties
of the 13C nucleus.

Direct Quantification
HyperQuant delivers a unique direct
quantification of the enhancement
factor, by being able to measure both the
hyperpolarized and the thermally polarized
state of the 13C sample. Thus, it does not
require a separate calibration reference.

Applications
For academic researchers and
manufacturers of hyperpolarization
systems, HyperQuant delivers quantitative
measurements for research studies and
product validation. In the research field
of hyperpolarized agents in MRI or NMR,
HyperQuant provides a precise measure of
the enhancement factor.

The hyperpolarization is
quantified by using a carefully calibrated small flip
angle excitation pulse. The
measurement hardly affects
the polarization state of the
sample. Alternatively,
HyperQuant can also closely
trace the decay rate of the
hyperpolarization.

Thermal Polarization
The thermal polarization
of 13C labeled samples is
enabled by a unique combination of a 0.94 T magnet,
a high Q 13C probe (10 MHz)
and a multipulse NMR
sequence. The plug-andplay concept of the probes
allows for easy exchange
and handling. In addition,
40 MHz 1H probes are also
available.

Pulse Flip Angle

Calibration
Key to the precise determination of the enhancement
factor is the automatic flip
angle calibration to determine and validate both the
90 and 180 pulse length.

101

Bruker AXS
Content:

X-RAY, XRF, SC-XRD, AFM,

MA, OES and CA

105 X-ray Diffraction

108 X-ray Fluorescence Analysis
112 Optical Emission Spectrometry
114 Gas Analyzers
116 Microanalysis
117 Chemical Crystallography
118 Automated Crystal-Structure Analysis
119 Biological Crystallography
120 Scanning Probe Microscopy

Advanced
Analytical Solutions
XRD, XRF, SC-XRD, AFM, MA, OES, CA

think forward
102

X-RAY, AFM, OES

103

Art

Chemistry
Metals
Thin Films
Biology

X-ray Powder Diffraction

Table-top, automated, or scientific workshorse
instrumentation

Powder diffraction at it's best

DAVINCI.DESIGN

We Exceed Your Expectations

Professional Competence

High-Performance

Bruker AXS is a worldwide market leader

in providing advanced X-ray and optical
emission systems and complete solutions for structure and elemental analysis
using X-ray diffraction (XRD), X-ray fluorescence (XRF/OES) and crystallographic
diffraction techniques. Our products fit
the analytical requirements of customers
in materials research, life science, quality control, and process analysis. They
provide essential information about the
molecular structure, material and structural parameters of thin film and bulk
material as well as elemental composition of solids and liquids.

Bruker AXS X-ray systems emphasize

modularity and flexibility, enabling an
entry-level system to be reconfigured
or upgraded to meet changing requirements. We offer the widest available
variety of X-ray sources, optics, sample
environments and detectors, along with
expert advice on configuring the optimal
system. All of our systems and solutions
are easy to operate, robust and compact,
with degrees of automation ranging from
none to one-button operation. Professional training and worldwide service is
in place to support the customer.

X-ray diffraction expands

analytical capabilities down
to the nanometer range. Our
highly accurate, reliable and
fast diffraction solutions are
accompanied by an intuitive and clearly laid-out user
interface, easy handling, and
individual data presentation,
as well as perfect integration and communication
capabilities.

D8 ADVANCE
Applications

SUPER SPEED SOLUTIONS

Bruker AXS breaks all records.
The SUPER SPEED components
ensure breathtaking speed at
high-sensitivity resolution
without sacrificing reliability and
flexibility. The X-ray diffraction
SUPER SPEED SOLUTIONS
enable an unprecedented
throughput in research and
development.

104

TURBO X-RAY SOURCE

VNTEC-1 detector instant
diffraction snapshots
LYNXEYETM rapid powder
diffraction
HI-STAR detector super
sensitive XRD2
VNTEC-2000 detector
ultra size XRD2

A History of Innovation Leadership

Bruker AXS is constantly redefining the
performance and quality standards in
X-ray analysis. Breakthrough innovations
and continual improvements upon established techniques provide our customers with analytical possibilities that were
considered beyond reach only a short
while ago. Examples include our revolutionary detection technologies, multilayer
X-ray optics, and ability to perform XRF
analysis of light or trace elements.

D4 ENDEAVOR

D2 PHASER

Crystalline phase
identifi cation
Crystalline phase
quantification
% crystallinity
Crystallite size
determination
Crystal structure
analysis
Texture and preferred
orientation
Microstrain
Residual stress
Depth profiling
Polymorph screening
High temperature
Low temperature
Humidity
Phase transition
Nanoparticles

The D8 ADVANCE with

DAVINCI.DESIGN facilitates
a pioneering diffractometer
concept, which eliminates the
problems of awkward configuration and adjustments once
and for all. It is extremely easy
to exchange all components
and geometries, thanks to the
multi-level design:
DAVINCI.SNAPLOCK:
alignment- and tool-free
optics change
DAVINCI.MODE: real-time
component recognition,
configuration and conflict
detection
DIFFRAC.DAVINCI:
graphical representation
of the actual goniometer
showing all beam path
components including their
status, enabling immediate
measurements as well as
the creation of measure-
ment methods.

Total Flexibility with

DIFFRAC.Suite
DIFFRAC.Suite is the benchmark program suite for all
routine and research applications in powder diffractometry, generally ackowledged
in literature as the most
innovative, powerful and
intuitive software package.
DIFFRAC.Suite has a
remarkable tradition in introducing most significant
scientific innovations into
the powder diffraction community, and consequently
performed best repeatedly
in international round robins
for phase identification and
ab-initio structure determination.

105

 for Material
Research

with TURBO
XRAY SOURCE

X-ray Diffraction
Quick-Change Artists without Limits

Enter the Universe of Nanostructure Analysis

with GADDS

The capabilities provided by the

D8 DISCOVER, laboratory X-ray
diffraction enters new frontiers in the
nano-world and materials research
so that synchrotron measurement
campaigns become obsolete
in many cases.

with GADDS
HTS for HighThroughput
Screening

SAXS2

The innovative Small Angle X-ray

Scattering System NANOSTAR is the
ideal tool for investigating precipitants
in bulk materials and macromolecules
like protein solutions with a size on
the order of 10 to 1000 ngstrom.

Applications
Small Angle X-ray Scattering (SAXS)
Grazing-incidence SAXS (GI-SAXS)
Wide Angle X-ray Scattering (WAXS)
Nanography
Particle size
Particle size distribution
Particle shape
Orientation distribution
Particle distances
Low temperature
High-temperature
Glazing Incidence Small Angle X-ray
Scattering (GISAXS)

High-Throughput
Applications
Screening a large number
of samples quickly and
completely requires
dedicated instrumentation
and extensive knowledge
of the analytical process.
Extremely large amounts
of data need to be handled,
especially in catalyst development and pharmaceutical
research. Unique applications from Bruker AXS
extract authoritative results
from the most varied of
sample characteristics,
parameters and correlations, e.g.:
Laser/Video system for
precisely focused, auto-
mated alignment
Eulerian cradles
2D Detectors, robotic
wafer handling
Powerful X-ray sources,
innovative detectors
Integrated Analytical
Intelligence with
POLYSNAP software

106

NANOSTAR-U

D8 DISCOVER

Applications

Crystalline phase
identification
Crystalline phase
quantification
% crystallinity
Crystallite size
determination
Crystal structure
analysis
Texture and preferred
orientation
Microstrain and
relaxation
Residual stress
Layer thickness
Layer roughness
Lattice parameter

Chemical composition
Lateral structures
Defects
Depth profiling
Real space mapping
Microdiffraction
Polymorph screening
High-temperature
Low temperature
Humidity
Phase transition
Nanoparticles

D8 FABLINE
The D8 FABLINE is
the only X-ray metrology instrument with
four combined applications:
High-Resolution
X-Ray Diffraction
(HRXRD)
X-ray Reflectivity
(XRR)
Micro X-ray Fluores cence (XRF)
Grazing incidence
Diffraction (GID)

Gbel and Montel Mirror

The highest performance
can only be achieved with
the most modern instruments. With the invention
of the Gbel Mirror,
Bruker AXS raised the
standards for diffraction
and SAXS. Gbel Mirrors
are X-ray optics with
incomparable precision:
The mirrors have length
and width in the centimeter
range, the contour accuracy
is in the micrometer range
and the roughness is in the
nanometer range.
Maximum flux
Perfect beam
homogeneity
Highest spectral purity
Bragg-Brentano, parallel
beam, or focusing
geometries

107

X-ray Fluorescence Analysis

Defining the World of Elements in Seconds

Analytical Performance

X-ray fluorescence spectrometry is the

most effective way to perform multielemental analysis determining concentrations in all forms of samples: solids,
powders and liquids. Based on the
renowned XFlash silicon drift detector

Our wavelength dispersive X-ray fluorescence (WDXRF) systems provide

you with excellent analytical results for
elements from Be to U in your samples.
They feature high accuracy and the
best achievable precision for effective

TouchControlTM
Reliable results and errorfree instrument operation
is the key to success.
This is why Bruker AXS
developed the intuitive
instrument operation with
touch screen. With minimum training, even inexperienced operators can
obtain optimum results.
And your analytical data
are safe due to the unique
TouchControlTM concept.

108

Unrivalled

Easy-to-use intuitive
operation
No mouse or keyboard
needed
Minimal training required
Immediate results on
the touch screen
Compact all-in-one
design

technology Bruker AXS energy dispersive X-ray fluorescence (EDXRF) systems offer highest analytical precision
and stability. The S2PICOFOX allows
the analysis of thin films as well as
the analysis of traces down to 0.1 ppb
using total reflection X-ray fluorescence
(TXRF). The S2 RANGER with TouchControlTM provides you with instant
answers for element concentrations
from Na to U in unknown samples.

process and quality control. They are

reliable and robust for all industrial applications, yet flexible and powerful for all
non-routine applications in research and
development.

S8 TIGER - S8 LION:
Excellence in WDXRF

Get in
touch with
the power

S2 PICOFOX:
True Trace Element
Analysis by TXRF
Applications
Fresh water,
sea water
Sewage, sludge
Pharmaceuticals
Blood, urine
Proteins,
macromolecules
Food, dietary
supplements
Wine, beverages
Nanoparticles
Washcoats
Contaminations
Aerosols
Thin films

S8 TIGER:
TouchControlTM and
SampleCare TM
Applications

S2 RANGER: EDXRF
with TouchControlTM
S8 LION
Applications
Petrochemicals
Minerals and mining
Slags
Cement
Geology
Pharmaceuticals
Metals and alloys
Soil, sediments
and waste

Applications
Cement
Industrial Minerals
Mining

Petrochemicals
Plastics and polymers
Cement
Geology
Metals and alloys
Precious metals
Minerals and mining
Glass and ceramics
Chemicals and catalysts
Pharmaceuticals
Soil, sediments
and waste
Foods

Intuitive easy operation

TouchControlTM
Easiest operation due to
intuitive touchscreen interface tailored for industrial
environments
No operator training
required
Standalone operation in
tough environments (no
PC, mouse or keyboard)
Unmatched data integrity
Online language switch
with free selection:
English, German, French,
Chinese, Russian,
Spanish, Korean

109

Micro-X-ray Fluorescence Analysis

M1 and M4 Tabletop
Micro-XRF Spectrometer Series

XRFElemental Analyzer

-XRF is the method of choice for the

elemental analysis of inhomogeneous
or irregularly shaped samples as well as
small samples or even inclusions.
Brukers M1 and M4 tabletop spectrometers offer maximum versatility for all
applications, whether for routine analysis in quality control or for individual
setups analyzing special samples.

M4 TORNADO
Highlights of
Innovation Leadership
Using policapillary optics
Brukers micro-XRF spectrometers can illuminate
areas down to 30 m in
diameter with maximum
X-ray intensity. The integrated Peltier-cooled
XFlash Silicon Drift Detectors process highest count
rates at optimal energy
resolution. Short measurement times and fast sample
stages lead to extremely
quick results regarding the
elemental composition of a
sample.
Spatially resolved analysis
of arbitrarily shaped sam-
ples, including fine struc-
tures
No cooling media or con-
sumables required
Non-destructive measure-
ment without sample
preparation
Outstanding analytical
flexibility

The Bruker handheld XRF analyzers

provide quick and easy non-destructive
analysis. The S1 TURBOSD and
S1 SORTER enable fast analysis and ID
of most alloys. The TRACER III-V and
III-SD tube based systems include the
Bruker /NASA joint patented vacuum
system and high-resolution detector
allows for laboratory grade results of
elements from Mg to U.

Applications

Applications
Minerals
Metals and alloys
Electronic
components (RoHS)
Particles
Forensics
Layers
Art conservation,
archeology

M1 MISTRAL and M1 ORA

Applications

Analysis of metal alloys for Positive

Material Identification (PMI)
Non-destructive testing with grade ID
and chemistry
Light element capability: Mg, Al, Si, P
Scrap metal recycling
QA/QC in the manufacturing
environment

Jewelry
Metals and alloys
Layers (M1 MISTRAL)

The ARTAX is a unique, portable

micro-XRF spectrometer designed to
meet the requirements for a spectroscopic analysis of immobile and valuable objects on site, i.e. in archeometry
and restoration. It can be used for both
spot measurements and high-resolution
1D and 2D mapping.

Applications
Non-destructive
element analysis in
Art conservation,
archeology and
archeometry
Metals, alloys, sheet
metal
Thin layers

S1 TURBOSD

Highlights of
Innovation Leadership

ARTAX - High Spatial Resolution,

Portable, Non-destructive

ARTAX

110

Handheld XRF Spectrometry

TRACER III-V
Applications
Art conservation, archae-
ology and archeometry
Research and teaching
tool for universities
Research and development
Selected by leading
museums like the Getty
and MOMA

Light element analysis

Mg, Al, Si, P, S and Cl
without vacuum or He
SDD provides rapid ana lysis and ID for alloys
TV SD certification
trusted the world over!
Joint Bruker/NASA
patent, earned NASAs
Space Seal for vacuum
technology
Tube-based XRF for
handheld elemental
analysis no radioactive
materials
PDA based analyzer

111

Optical Emission Spectrometry

High-End Elemental Analysis of Metals
Spark optical emission spectrometers
(S-OES) are the ideal instruments for all
types of metals. From pure metal trace
analysis to high alloyed grades, spark
OES covers the complete range from
sub-ppm to percentage levels. All relevant elements can directly be analyzed
simultaneously.

Spark spectrometer instruments cover

all types of metal applications. Our
range of high-end instruments allows
our customers to elevate their business
into new levels of quality and process
control.
Channel
photomultiplier
(CPM)

Q8 CORONADO
Analysis
automation

Measuring
results

Q4 TASMAN/Q6 COLUMBUS Benchtop metals analyzer

Applications
Process analysis of steels
Process analysis of cast iron
Process analysis of aluminum
Process analysis of copper

Photomultiplier
optic

Highlights of
Innovation Leadership

Pneumatic
sample clamp

Pioneering Channeltron technology

Q8 MAGELLAN and
Q6 COLUMBUS feature
the latest technology in
photomultiplier detectors:
Lowest dark current
Large dynamic range
Highest sensitivity
Improved limits of
detection
Impressive stability and
repeatability

Highlights of
Innovation Leadership

Complete software
package

Q4 TASMAN (CCD)

Metal
samples

Q4 TASMAN (CCD)

Spark stand with

co-axial argon flow

Q8 MAGELLAN
Stationary vacuum
spectrometer
Applications

Applications

The innovative co-axial

argon flow represents the
culmination of our efforts
to further improve performance:
Extended cleaning
intervals
Low argon consumption
Better analytical quality
Reduced operation
costs

Iron and steel and its alloys

Aluminium and its alloys
Copper and its alloys
Nickel and its alloys
Cobalt and its alloys
Magnesium and its alloys
Lead and its alloys
Tin and its alloys
Titanium and its alloys
Zinc and its alloys

Elemental analysis of:

Iron and steel alloys and its traces
Nitrogen in steel
Aluminium alloys and its traces
Copper alloys and its traces
Oxygen in copper
Nickel alloys and its traces
Cobalt alloys and its traces
Magnesium alloys and its traces
Tin alloys and its traces
Lead alloys and its traces
Titanium alloys and its traces

Spectrometer software
QMATRIX is an easy to
use front-end interface:
QMATRIX for the
routine analysis
Regression software for
calibration
SQL for data treatment

Automation control
software QMATION
The Q8 CORONADO is
controlled by the powerful
QMATION software:
Net framework
technology
Graphical user inter-
face for providing
system status

Q6 COLUMBUS (CPM)

112

113

Gas Analyzers - C, S, O, N, H in Solids

Our innovative analysis instruments
allow automatic and fast determination
of Carbon, Sulfur, Oxygen, Nitrogen and
Hydrogen in solids. Our instruments
providehighly accurate measurement
within a short analysis time and are highly
reliable and userfriendly.

The state-of-the-art technology allows not

only the use for quality control but also
in the various fields of material development. The One-4-All analysis software
is clear and simply structured and universal for all instruments.

G4 ICARUS HF

Highlights of
Innovation Leadership

ON/H-Analysis

Highlights of
Innovation Leadership

G4 ICARUS TF
G8 GALILEO

CS-Analysis
G4 ICARUS analyzers are
designed for simultaneous or individual, fast and
accurate determination of
carbon and sulfur in various
metallic and non-metallic
materials.

Applications
CS analyzer with high-frequency furnace

CS analyzer with high-temperature

tube furnace

G4 ICARUS features:
Continuously adjustable
HF furnace power
for optimum sample
combustion
Alternative version with
external high-temperature
tube furnace up to
1550 C
Short analysis time,
nearly maintenance-free
operation
Long term stable,
selective solid-state
NDIR detectors
Automatic base line
compensation/zero
adjustment and Auto-
matic Level Control

O, N, H analyzer

Iron, steel and alloys

Aluminum and alloys
Copper and alloys
Titanium and alloys
Zirconium and alloys
Ores
Ceramics
Minerals

G8 GALILEO features:

G4 PHOENIX

Applications
Iron, steel and alloys
Aluminum and alloys
Titanium and alloys
Zirconium and alloys
Ores, minerals
Coal, coke and ash
Catalysts

G4 PHOENIX DH
tube 30 mm

G4 ICARUS HF
ceramic crucible

Determination of diffusible
hydrogen

Applications
Steel
Aluminum
Weld material
Weld seams

G4 ICARUS TF
ceramic boat

G8 GALILEO delivers fast

and automatic determination of oxygen, nitrogen
and hydrogen in solids by
carrier gas method, melt
and hot extraction.
Different configurations
for simultaneous or single
element determination
are available.
Electrode furnace with
programmable temper-
ature up to 2500C,
contact-free optical
sensor for temperature
measurement
Selective solid-state
NDIR-detector for CO,
long term stable ther-
mal conductivity cell for
N2 /H2
Optional automatic
furnace cleaning
system with dust
removal and optional
automatic crucible
changer
External furnace for
diffusible Hydrogen
with ramping functions
optional

One-4-All
software

114

115

Microanalysis (EDS) and Electron

Backscatter Diffraction (EBSD)

Chemical Crystallography

Accurate, Fast and Easy to Use

Rough surfaces, particles, thin layers,
bulk samples The QUANTAX family
of EDS instruments tackles even your
toughest challenges with unprecedented
speed, accuracy and ease-of-use.
The unique LN2-free XFlash Silicon
Drift Detectors (SDD), together with our

Highlights of
Innovation Leadership

QUANTAX CrystAlign Discover Fast and Easy

to Use EBSD
Revolutionary in-situ
tiltable e - Flash detector
Simultaneous EBSD
and EDS analysis
Live data processing
during acquisition
Fast analysis and
minimum drift

QUANTAX 800

The QUANTAX EDS microanalysis

system works in conjunction with Scanning Electron Microscopes, as well as
Transmission Electron Microscopes
(TEM) with the worldwide first SDD
designed for TEM - the XFlash 5030 T.
In addition QUANTAX also provides the
option of EBSD analysis with the fully
integrated QUANTAX CrystAlign.

Single Crystal X-ray diffraction is the

method of choice for determining the
3-dimensional structure of any kind of
chemical compound. The method provides accurate and precise measurements of molecular dimensions in a way
that no other investigative technique
can begin to approach. The APEX II line
of Chemical Crystallography Solutions
features easy to use, state-of-the-art
software, the fastest, most sensitive
low noise APEX II CCD detector, inte-

grated with the most flexible and precise

sample motion available. A broad selection of dedicated X-ray sources including
sealed tube microfocus tube, rotating
anodes and dual wavelength options
completes the system to give you the
best data possible. The newly released
APEX DUO provides two X-ray sources
and enables the scientist to select Moor Cu-radiation for absolute structure
determination just with a mouse click.

Metals and alloys

Semiconductors
Layers and coatings
Minerals
Glasses
Nano-materials
Plastics and organic
solids
Biological samples
Forensics

Highlights of
Innovation Leadership

APEX DUO

Applications

XFlash 5000 series

for SEM
e-Flash for EBSD

XFlash 5030 T
for TEM

116

state-of-the-art Hybrid Pulse Processor technology, deliver both the highest

available energy resolution and over ten
times the speed of conventional Si(Li)based systems.

Applications

QUANTAX EDS for

Nanoanalysis
With XFlash world
wide leading SDD tech-
nology
For SEM and TEM
High collecting effi-
ciency
Unmatched energy
resolution
Superb light element
performance

Absolute Clarity for your Results

Structural determination of new

molecules and minerals
Comprehensive treatment of absorption
effects by intuitive correction methods
Absolute structure determination on
molybdenum and copper radiation
Integrated treatment of twinned samples
Electron charge density studies by
high-angle diffraction
Structural investigation of high-pressure
phases
Modulated structures
Diffuse scattering

APEX II Detector
The APEX II CCD detector
provides ultimate sensitivity for data collection on
small or weakly diffracting
crystals.
4 K CCD Chip
(16 megapixel)
1:1imaging, no reduction
taper
Highest signal to noise
Superior dynamic range
Anti blooming mode
Optimized for Cu- and
Mo-radiation

117

Automated Crystal-Structure Analysis

Biological Crystallography

Walk-up X-ray Structure Determination for Chemists

High-Class Performance of True Brilliance

Bruker AXS SMART X2S is the first

benchtop X-ray crystallography system
for fully automated 3D chemical structure determination. It is designed for
use by chemists who have no special
training in crystallography.

No other field in crystallography has

developed as rapidly as biological crystallography. This is because single crystal
diffraction is the ideal tool for obtaining
accurate structural models of the molecules of life: such as nucleic acids, proteins, and viruses. The sheer volume and
complexity of structural biology projects
has steadily increased in recent years.
In order to meet the demands of struc-

The SMART X2S takes small molecule

structure determination to the next level
of convenience by automating the previously difficult aspects of X-ray structure
determination, from sample loading
through data collection all the way to
report generation and data archiving. Its
compact design, low maintenance, low
cost of ownership and easy and intuitive
operation through a touch screen graphical interface are truly groundbreaking

tural biologists Bruker AXS has further

improved the performance and ease-ofuse of its solutions. Today we offer systems with highest intensity, sensitivity,
and reliability. Consequently, the investigation of weakly diffracting samples and
small crystals for a complete in-house
data collection or prior to a synchrotron
trip has become a routine.

Highlights of
Innovation Leadership
AUTOSTRUCTURETM
The ground-breaking program suite for fully automatic determination of
3D crystal structures of
organic and inorganic molecules from X-ray data. It
allows solving and refining
structural parameters routinely, providing the crucial tool to make accurate
chemical X-ray structure
determination quick and
easy.
Fast, reliable, intuitive-to-
use, fully-automated
Results verified using
IUCr standard structure
checkers
Cascades through
Patterson, direct- and
dual-space methods to
increase structure
solution success

118

Highlights of
Innovation Leadership

SMART X2S
Applications
Structural information
for routine samples
when you need it
quickly, reliably and
cost effectively
X-ray structure deter-
mination with no or
little background in
crystallography
Unambiguous synthesis
control for working
chemists

X8 PROSPECTOR
Features
Designed for fast protein screening
Intuitive software
Minimal down-time
Lowest cost of ownership
Small footprint
IS microfocus source with three
years of warranty on the tube
Most sensitive 16 Mega pixel CCD
detector

The IS microfocus source

is an outstanding X-ray
source for point-focus
applications combining the
advantage of a traditional
sealed tube and a rotating
anode generator. Running
at only 30W, the tube has
a long lifetime and water
cooling is not required.
Despite this low power
consumption, the beam
produced has a high brilliance and unprecedented
high flux, outperforming
a traditional 300 micron
rotating anode generator.

119

Scanning Probe Microscopy

Analyze Nanometer Size Surface Structures within Minutes
The N8 range of instruments provides
a complete set of solutions for atomic
force and scanning probe microscopy
(SPM). All systems are based on the
unique NANOS SPM head. These
instruments can accurately analyze a
wide variety of different sample characteristics associated with SPM. It is only

a matter of selecting the appropriate

measurement mode and probe. Supported are contact mode, non-contact
mode, intermittent contact mode, scanning tunneling microscopy, magnetic
and electrostatic force microscopy, and
many more.

Highlights of
Innovation Leadership

The N8 RADOS combines a high quality research microscope, a scriber and

the NANOS AFM measuring head on a
single automated platform. After locating a region of interest with the microscope the AFM scan is started at the
press of a button. After completion the
press of another button can be used to
scribe the location on the sample.

The N8 TITANOS provides

sub-nanometer resolution
on a fully-automated, in-line
capable and rigid singleplane setup for the analysis
of samples with a size of
up to 300 mm. The open
architecture accommodates
the NANOS AFM measuring
head, while allowing various other optical measuring
devices or microscopes to
be added to the system.

The NANOS is the only

SPM head that approximates the size and shape
of a standard microscope
objective. It therefore fits
any commercially available
microscope and can be
used to unite optical and
SPM analysis in a single
instrument.

120

N8 RADOS

N8 TITANOS

NANOS

Changing between opti-

cal microscopy and SPM
by a simple turn of the
microscope turret
Unique feedback cycle
for compact SPM head
design, yet providing fast
and accurate results
Contact and oscillation
modes (non-contact,
intermittent contact)
Easy to replace measur-
ing probe, no adjustment
required
Wide variety of measur-
ing modes supported
Can be used to upgrade
existing research grade
microscopes

High-Class Performance of True Brilliance

N8 NEOS
The N8 NEOS combines optical microscopy and scanning probe microscopy in
a single, optimized set-up that reduces
vibration and thermal drift. The combination of the NANOS measuring head
and a powerful optical
microscope allows
unequalled productivity
in performing
high-resolution
surface
inspection.

Highlights of
Innovation Leadership
Alignment-free cantilver
& automated routines
guarantee fastest time
to results

Applications
Semiconductors
Hard Disk/CD/DVD inspection
Material science
Nano-particles and structures
Metrology
Polymers
Catalysts
Life Science

Roughness
values

Magnetic structure
on hard disk

3D surface
representation

No moving part for

beam alignment, tip
saving auto-retract
features
Tip deflection & ampli-
tude automatically cali-
brated in nm not V
Compatible with bright
field, dark field, DIC,
fluorescence micro scopy and even Raman
Unobstructed sample
view, the sample image
is observed, not the
back of the cantilever.

NANOS

121

Bruker EST
Content:

Advanced
Superconductors

124 Manufacturing Site

125 Applications
126 Low Temperature

Superconductors (LTS)
127 High-Temperature

Superconductors (HTS)
128 Metal Matrix Extrusions

Advanced
Superconductors
Authority in Superconductivity

think forward
122

LTS/ HTS

123

Manufacturing Site

Applications

Bruker EAS - low temperature

superconductors

Bruker HTS - high-temperature

superconductors

Bruker EAS, based in Hanau, Germany,

has been a world leading manufacturer
of low temperature superconductor
(LTS) wire for over 40 years, an experience unparalleled in the industry. Its
LTS wire is used for clinical MRI, scientific instruments including NMR, EPR,
and FTMS, as well as for large-scale
research applications in high-energy
physics and fusion projects. We continue to be a partner in major superconductivity projects worldwide, with a
track record of excellence.

Bruker HTS has now become Europes

leading company in the area of high-temperature superconductivity, a key technology of the 21st Century. Our research and
development teams of over 30 people
develop Bismuth (Bi) and Yttrium (Y)based high-temperature superconducting
technologies. Bruker HTS provides
industrial superconductors and application
solutions to a wide range of customers.

Hydrostatic Extrusions Limited hydrostatic extrusion

Developed by Asea, the hydrostatic extrusion process uses a fluid compression
medium under very high-pressure to force
material through a precision made die.

Rotating Machines
High-temperature superconductors (HTS)
now overcome the limitations of these
machines, replacing copper wire with new,
virtually resistance-free superconductors.
HTS technology permits new machine
designs, combining substantial weight and
size reduction together with operational
benefits.

Cables
Providing dependable electricity in todays
megacities, across networks, and over
vast distances has become a critical challenge in our increasingly energy demanding world. HTS play a vital role in building
the power cable of the future. Their unique
ability to carry currents at over ten times
the amount of conventional wires, provide substantially lower losses, and allow
more compact designs makes them ideally
suited to meet the requirements of densely
populated urban environments and critical
high-power links.

Magnets
Superconducting magnets represent by
far the largest market for superconducting
technologies today. Low temperature and
high-temperature superconductors provide
vast benefits to increase performance
and efficiency

Fault Current Limiters

Electric power disruptions cause hundreds
of millions of dollars worth of economic
loss every year to the worlds leading
economies. Worldwide energy demand is
increasing rapidly, requiring new solutions
to dramatically improve the reliability of
our energy supply. Fault Current Limiters
are new devices, using the unique electrical properties of HTS to almost instantaneously protect power grids against short
circuits and thereby prevent costly outages.

124

125

Low Temperature Superconductors (LTS)

Our LTS products are used in a wide range of applications, including clinical MRI
and ultra-high-field NMR as well as energy storage, high-energy physics and fusion
research, addressing the worlds energy needs.

NbTi Superconductors

Nb3Sn Superconductors

NbTi superconductors are high-performance superconductors and the workhorse of the worlds superconductor
industry. Their major market is in clinical MRI, with well over 1,000,000 kilometers of NbTi wire produced to date.
Other large markets include Nuclear
Magnetic Resonance (NMR) Spectroscopy, particle accelerators for highenergy

Nb3Sn superconductors are highperformance superconductors and the

gold standard of the worlds superconductor industry. Their distinguishing
characteristic among LTS conductors
is the extraordinary performance under
ultra-high magnetic fields. They are
indispensable for the high-field magnets
in Nuclear Magnetic Resonance (NMR)
and Mass Spectroscopy (FTMS), which
today routinely exceed 20 Tesla. Large
fusion projects also rely on Nb3Sn for
magnets exceeding field strengths of
14 Tesla, paving the way to a future
with clean and abundant energy.

Customized Superconductors
Our customized products include
superconductors with highly specialized performance characteristics. We
have delivered specially alloyed or
reinforced conductors and conductors with ultra thin filaments to some
of the most demanding customers
world wide. Between 2000 and 2005
we had delivered over 40,000 km of
thin filament NbTi conductors to the
LHC particle accelerator project at
CERN. By 2007 we delivered over
60 km of aluminum clad NbTi cables
with a total of 15,000 kilometers of
NbTi wire to the Euratom Wendelstein fusion project.

126

The portfolio encompasses innovative

Powder-In-Tube Nb3Sn conductors,
which combine extremely high-currents
with unmatched workability and highfield performance.

High-Temperature Superconductors (HTS)

Bruker HTS is a leading manufacturer of HTS materials and devices, based on its broad
conductor technology platform. Bruker HTS products and services enhance the reliability and efficiency of electrical power grids and large energy demanding applications.
Conductors and components made by Bruker HTS are used to build a new generation
of compact high-power devices such as motors, generators, cables and transformers as
well as high-field magnets for medical and research applications.

HTS Tapes

Current Leads

Bruker HTS tape products are able to carry

more than ten times the electricity of a
comparable copper wire. They are designed
with electric power and magnet applications
in mind. Bruker HTS commercially produces
HTS tapes of the highest quality, using
state-of-the-art production technology.
Our products can be optimized to meet a
large range of demanding applications. All
Bruker HTS tapes are available with reliable
electrical insulation.

Todays superconducting applications operate at temperatures

as low as -270 Celsius. Current
leads transfer electric current
from room temperature to these
extremely low temperature operating conditions. Our robust HTS
technology reduces heat leakage
to the cryogenic envelope by an
order of magnitude and is used in
a wide range of applications, from
MRI to large scale and cryogen free
magnets.

Coils
HTS coils are used for a wide range
of applications in magnet and electric power technology. In all of these
applications, the end-user benefits
from reduced operating cost, a more
compact design, and high reliability of
operation.

Roebel Conductors
Roebel conductors are designed for
high total currents. The transposition
adds the advantage of equivalence of
elementary tapes. This is of benefit for
magnets as well as for AC applications
(low loss). The Roebel conductors may
be made by an odd number of transposed tapes, bare or insulated; the
actual transposition scheme is usually
designed to fit the requirements of the
application. This cable has the advantage of high-mechanical flexibility and
high-current at the same time.

127

Metal Matrix Extrusions

Our hydrostatically extruded metal product line includes CuponalTM copper clad
aluminum wire and sections for the aircraft industry and electric power equipment.
We also offer extrusion services for aluminum, superconductors and other alloys.

Cuponal
Cuponal is a bi-metal conductor developed to provide an economic alternative
to solid copper. CUPONAL is produced
by the hydrostatic extrusion process, and
consists of a solid core of electrical grade
aluminum with a pressure bonded outer
layer of high-conductivity copper.
CUPONAL therefore offers economic
and weight saving advantages over solid
copper, while retaining the surface properties of a copper busbar. It is often possible to substitute a copper bar with a
Cuponal bar of equal dimensions. This
yields the maximum cost saving.

Tolling Service
Materials extruded by the hydrostatic
process exhibit very important characteristics of uniform fine grain structure,
high-dimensional accuracy and has
cross-sectional relationships identical to
the input material. This delivers a highquality feedstock material for onward
processing with less waste.
Hydrostatically extruded aluminum, in
particular, requires little or no further
preparation for operations such as impact
extrusion or forging.
Composite materials, e.g. superconductors, where there is a requirement
for exact replication of cross-sectional
parameters, can only be extruded by the
hydrostatic process.

128

Tables and Others Useful Information

NMR
02
Isotopes sorted according to spin and

nucleon numbers
03-5
NMR Frequencies vs. Bruker Field Strengths

sorted by increasing atomic number
AMIX
trademark of Bruker
06-8
NMR Frequencies
vs.ofBruker
AutoDROP
trademark
Bruker Field Strengths
AutoPac
trademark
of Bruker
sorted with
decreasing
Larmor frequency
AVANCE
trademark of Bruker

NMR Properties
of Selected
Isotopes
reg. trademark
of Bruker
BioSpec 09-14
reg. trademark of Bruker
ClinScan
15/16
NMR
Properties
of
Selected
Deuterated
Complete Molecular

Solvents trademark of Bruker
Confidence
CryoProbe
trademark of Bruker
16
MRI Abbreviations
and Acronyms
DICE
trademark of Bruker
ELEXSYS17

trademark
of BrukerProtons
Chemical Shifts
of Residual
EMXmicro

trademark
of Bruker

in
Common
Deuterated
Solvents /
EMXplus
trademark of Bruker
1

H Chemical
Shifts inofOrganic
e-scan
trademark
Bruker Compounds

13
FlexLine 18

trademark
Bruker Compounds /
C Chemical
Shifts inofOrganic
ICON NMR
trademark of Bruker

11
B
Chemical
Shifts
IntraGate
trademark of Bruker
17
JuiceScreener
trademark
O Chemical
Shifts /of Bruker
19

reg. trademark of Linus Torvalds

LINUX
15

N
Chemical
in Organic

reg.Shifts
trademark
of MDL Compounds
MDL
27
29 Information Systems Inc.

20
Al and Si Chemical Shifts
trademark of Bruker
Metabolic Profiler
19
Molecular Sophe

Bruker
F and 31P trademark
Chemical ofShifts
21

reg. trademark of Oracle Corp

Oracle

22
Chemical
Shift
Ranges
Standards for
reg. trademarkand
of Bruker
ParaVision

Selected Nuclei
/ Some
Important Silylated
PatternJet
trademark
of Bruker
trademark
of Bruker
PharmaScan
References

Compoundsreg.
Used
as 1H Shift
PremiumX
trademark of Bruker
22-25
Various NMR
Tablesof Bruker
SampleJet

trademark
SampleTrack
trademark of Bruker
26-32
Abbreviations
and Acronyms
SFG Profiling
trademark
of Bruker Used in

Magnetic Resonance
SpecJet
trademark of Bruker
SuperL-FT
trademark of Bruker
33/34
Symbols fortrademark
NMR and
Related Quantities
SuperQ-FT

of Bruker
1
SuperS-FT

trademark
of
Bruker
35/36 H Chemical Shifts for Common
SuperX-FT
trademark of Bruker

Contaminants
Deuterated
Solvents
reg. in
trademark
of Siemens
Syngo
13
TeraFlex 36/37

trademark
of
Bruker
C Chemical Shifts for Common
TopSpin
trademark of Bruker

Contaminants
in Deuterated Solvents
TriGamma
trademark of Bruker
UltraShield
trademark
of Bruker
38-40 NMR Formulae
UltraStabelized
trademark of Bruker
WIN-ACQ
trademark of Bruker

reg. trademark of Microsoft
WINDOWS41-46
NT
X-ray Diffractometry
Tables
reg. trademark of Microsoft
WINDOWS 2000
Xenon
trademark of Bruker
Xepr
trademark of Bruker
47-52 EPR/ENDOR

53

54

55/56
57/58

58-61
62

IR Spectroscopy
Conversion Table for Transmittance and
Absorbance Units / Near-Infrared Table
Conversion Table for Energy and
Wavelength Units
IR Spectroscopy Tables
IR Window Materials / Absorption of
Commonly Used IR Solvents
Infrared and Raman Tables
Vibrational Spectroscopy

Mass Spectrometry
63-66 Exact Masses of the Isotopes
67/68 Solid Phase Peptides Synthesis
69
Peptide Fragmentation
reg.
of Bruker
Daltonics
apex-ultra
70/71
Molecular Weights
oftrademark
Amino Acid
Residues
reg. trademark of Bruker Daltonik
autoflex III smartbeam
72/73 OpenAccess
Amino Acid Calculator
Tableof Bruker Daltonik
Compass
trademark
esquire6000
trademark of Bruker Daltonik
74
Matrices
GENOLINK
trademark of Bruker Daltonik
HCT
trademark
of Bruker Daltonik
75
Bruker Matrix Selection
Guide
HCTultra ETD
76 System
Molecular
Weights
Discovery

trademark of Bruker Daltonik

HCTultra
trademark of Bruker Daltonik
LIFT
trademark of Bruker Daltonik
77 BioTyper
Conversion
MALDI
Factors
trademark of Bruker Daltonik
MALDI
Molecular Imager
trademark of Bruker Daltonik

Chemical Tables

trademark of Bruker Daltonik
maXis
microflex LT
trademark of Bruker Daltonik
78/79
IUPAC
Periodic
Table
of Elements
micrOTOF
trademark
of Bruker Daltonik
micrOTOF-Q
trademark
of Bruker Daltonik
80/81
Properties
of
Selected
Nondeuterated
Solvents
PAN
trademark of Bruker Daltonik
PROTEINEER
of Bruker
Daltonik
81
Electronegativitiestrademark
according
to Pauling
SmartFormula

trademark of Bruker Daltonik
82-84 III
Important Abbreviations
andof Acronyms
ultraflex
trademark
Bruker Daltonik
WARP-LC
trademark of Bruker Daltonik

84

Concentration Units for Solutions

trademark of in
Bruker
AXS
Abbreviations
Quantum
trademark of Bruker AXS
Chemistry and Molecular
Modeling

87


88




89-91
92/93
94

Physical Tables
Colour, Wave Length, Frequency,
Wave Number and Energy of Light /
Density of Water / Viscosity of Water
Viscosities of Various Liquids /
Self-Diffusion Coefficients D of Various
Liquids at 25C /
Temperature Dependence of the SelfDiffusion Coefficient D of Water (H2O)
SI Unit System (Systme International)
SI Values of US and Imperial Measures
Fundamental Physical Constants
(CODATA 2006)

95/96

International Dialing Codes /

World Time Zones

D8
85/86 Acronyms and
DIFFRAC

129

1
3
3
13
15
19
29
31
57
77
89
103
107
109
111
113
115
117
119
123
125
129
169
171
183
187
195
199
203
205
207
209
211
225
239
251
2
6
14
7
9
11
21
23
33
35
37

2
H
H
He
C
N
F
Si
P
Fe
Se
Y
Rh
Ag
Ag
Cd
Cd
Sn
Sn
Sn
Te
Te
Xe
Tm
Yb
W
Os
Pt
Hg
Tl
Tl
Pb
Po
Rn
Ra
Pu
Cf
H
Li
N
Li
Be
B
Ne
Na
S
Cl
Cl
Isotope

Hydrogen
Tritium *
Helium
Carbon
Nitrogen
Fluorine
Silicon
Phosphorus
Iron
Selenium
Yttrium
Rhodium
Silver
Silver
Cadmium
Cadmium
Tin
Tin
Tin
Tellurium
Tellurium
Xenon
Thulium
Ytterbium
Tungsten
Osmium
Platinum
Mercury
Thallium
Thallium
Lead
Polonium *
Radon *
Radium *
Plutonium *
Californium *
Deuterium
Lithium
Nitrogen
Lithium
Beryllium
Boron
Neon
Sodium
Sulfur
Chlorine
Chlorine
Spin

1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1
1
1
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
39
41
53
61
63
65
69
71
75
79
81
87
131
135
137
139
155
157
159
189
191
193
197
201
227
231
17
25
27
47
55
67
85
91
95
97
99
101
105
121
127
141
145
151
153
161
163
K
K
Cr
Ni
Cu
Cu
Ga
Ga
As
Br
Br
Rb
Xe
Ba
Ba
Ce
Gd
Gd
Tb
Os
Ir
Ir
Au
Hg
Ac
Pa
O
Mg
Al
Ti
Mn
Zn
Rb
Zr
Mo
Mo
Ru
Ru
Pd
Sb
I
Pr
Pm
Eu
Eu
Dy
Dy

Isotope

Potassium
Potassium
Chromium
Nickel
Copper
Copper
Gallium
Gallium
Arsenic
Bromine
Bromine
Rubidium
Xenon
Barium
Barium
Cerium *
Gadolinium
Gadolinium
Terbium
Osmium
Iridium
Iridium
Gold
Mercury
Actinium *
Protactinium *
Oxygen
Magnesium
Alumin(i)um
Titanium
Manganese
Zinc
Rubidium
Zirconium
Molybdenum
Molybdenum
Ruthenium
Ruthenium
Palladium
Antimony
Iodine
Praeseodymium
Promethium *
Europium
Europium
Dysprosium
Dysprosium

Spin

3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
173
185
187
229
237
241
243
10
39
43
45
49
51
59
123
133
139
143
145
147
149
165
167
175
177
181
235
245
249
253
73
83
87
93
99
113
115
179
209
138
212
50
176
Yb
Re
Re
Th
Np
Am
Am
B
Ar
Ca
Sc
Ti
V
Co
Sb
Cs
La
Nd
Nd
Sm
Sm
Ho
Er
Lu
Hf
Ta
U
Cm
Bk
Es
Ge
Kr
Sr
Nb
Tc
In
In
Hf
Bi
La
Fr
V
Lu
Ytterbium
Rhenium
Rhenium
Thorium *
Neptunium *
Americium *
Americium *
Boron
Argon *
Calcium
Scandium
Titanium
Vanadium
Cobalt
Antimony
C(a)esium
Lanthanum
Neodymium
Neodymium
Samarium
Samarium
Holmium
Erbium
Lutetium
Hafnium
Tantalum
Uranium *
Curium *
Berkelium *
Einsteinium *
Germanium
Krypton
Strontium
Niobium
Technetium *
Indium
Indium
Hafnium
Bismuth
Lanthanum
Francium *
Vanadium
Lutetium
1/2
1
1/2
1/2
1
3/2
3/2
3
3/2
1/2
1
1/2
5/2
1/2
3/2
3/2
5/2
5/2
1/2
1/2
3/2
3/2
3/2
3/2
3/2
7/2
7/2
5/2
7/2
6
7/2
3/2
5/2
1/2
7/2
3/2
3/2
3/2
5/2
3/2
3/2
H
H
H
He
Li
Li
Be
B
B
C
N
N
O
F
Ne
Na
Mg
Al
Si
P
S
Cl
Cl
K
K
Ca
Sc
Ti
Ti
V
V
Cr
Mn
Fe
Co
Ni
Cu
Cu
Zn
Ga
Ga

1
2
3
3
6
7
9
10
11
13
14
15
17
19
21
23
25
27
29
31
33
35
37
39
41
43
45
47
49
50
51
53
55
57
59
61
63
65
67
69
71

(%)
99.9885
0.0115

1.34E-04
7.59
92.41
100.0
19.9
80.1
1.07
99.636
0.364
0.038
100.0
0.27
100.0
10.00
100.0
4.685
100.0
0.75
75.76
24.24
93.258
6.730
0.135
100.0
7.44
5.41
0.250
99.750
9.501
100.0
2.119
100.0
1.1399
69.15
30.85
4.102
60.108
39.892

Natural

rel. 13C

5.87E+03
6.52E03
3.48E03
3.79E+00
1.59E+03
8.15E+01
2.32E+01
7.77E+02
1.00E+00
5.90E+00
2.23E02
6.50E02
4.89E+03
3.91E02
5.45E+02
1.58E+00
1.22E+03
2.16E+00
3.91E+02
1.00E01
2.10E+01
3.88E+00
2.79E+00
3.34E02
5.10E02
1.78E+03
9.18E01
1.20E+00
8.18E01
2.25E+03
5.07E01
1.05E+03
4.25E03
1.64E+03
2.40E01
3.82E+02
2.08E+02
6.92E01
2.46E+02
3.35E+02

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

750.130 800.130 850.130 900.130 950.130 1000.130
115.150 122.825 130.500 138.175 145.851 153.526
800.118 853.450 906.782 960.114 1013.446 1066.778
571.441 609.531 647.620 685.710 723.799 761.889
110.390 117.748 125.106 132.464 139.822 147.180
291.529 310.961 330.393 349.825 369.257 388.688
105.407 112.433 119.459 126.485 133.510 140.536
80.591 85.963 91.335 96.707 102.079 107.451
240.672 256.714 272.755 288.797 304.839 320.881
188.620 201.193 213.765 226.338 238.910 251.483
54.207 57.820 61.433 65.046 68.659 72.273
76.039 81.107 86.176 91.244 96.312 101.381
101.691 108.469 115.248 122.026 128.804 135.582
705.827 752.874 799.921 846.968 894.015 941.062
59.217 63.165 67.112 71.059 75.006 78.953
198.424 211.650 224.876 238.101 251.327 264.553
45.920 48.981 52.042 55.103 58.163 61.224
195.460 208.489 221.517 234.546 247.574 260.602
149.030 158.963 168.897 178.831 188.764 198.698
303.659 323.900 344.140 364.380 384.621 404.861
57.580 61.418 65.256 69.094 72.932 76.770
73.497 78.396 83.295 88.194 93.093 97.992
61.179 65.256 69.334 73.412 77.490 81.568
35.004 37.337 39.670 42.003 44.337 46.670
19.213 20.494 21.774 23.055 24.336 25.616
50.484 53.849 57.214 60.579 63.944 67.309
182.220 194.366 206.511 218.657 230.803 242.949
42.289 45.108 47.926 50.745 53.564 56.383
42.300 45.120 47.939 50.759 53.578 56.398
74.790 79.775 84.761 89.746 94.731 99.716
197.306 210.458 223.609 236.761 249.912 263.064
42.401 45.227 48.054 50.880 53.706 56.532
185.951 198.346 210.741 223.135 235.530 247.924
24.288 25.906 27.525 29.144 30.763 32.382
177.984 189.847 201.711 213.575 225.438 237.302
67.032 71.500 75.968 80.436 84.904 89.372
198.901 212.158 225.416 238.674 251.931 265.189
213.065 227.266 241.468 255.670 269.872 284.074
46.934 50.063 53.191 56.319 59.448 62.576
180.041 192.042 204.043 216.043 228.044 240.045
228.765 244.013 259.262 274.510 289.758 305.007

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments
Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
1.00E+00 300.130 400.130 500.130 600.130 700.130
9.65E03 46.072 61.422 76.773 92.124 107.474
1.21E+00 320.131 426.795 533.459 640.123 746.786
4.42E01 228.636 304.815 380.994 457.173 533.352
8.50E03 44.167 58.883 73.600 88.316 103.032
2.94E01 116.642 155.506 194.370 233.233 272.097
1.39E02 42.174 56.226 70.277 84.329 98.381
1.99E02 32.245 42.989 53.732 64.476 75.220
1.65E01 96.294 128.378 160.462 192.546 224.630
1.59E02 75.468 100.613 125.758 150.903 176.048
1.01E03 21.688 28.915 36.141 43.367 50.594
1.04E03 30.423 40.560 50.697 60.834 70.971
2.91E02 40.687 54.243 67.800 81.356 94.913
8.32E01 282.404 376.498 470.592 564.686 658.780
2.46E03 23.693 31.587 39.482 47.376 55.270
9.27E02 79.390 105.842 132.294 158.746 185.198
2.68E03 18.373 24.494 30.616 36.738 42.859
2.07E01 78.204 104.261 130.318 156.375 182.432
7.86E03 59.627 79.495 99.362 119.229 139.096
6.65E02 121.495 161.976 202.457 242.938 283.419
2.27E03 23.038 30.714 38.390 46.066 53.742
4.72E03 29.406 39.204 49.002 58.800 68.598
2.72E03 24.478 32.634 40.789 48.945 57.101
5.10E04 14.005 18.672 23.338 28.004 32.671
8.44E05
7.687 10.249 12.810 15.371 17.932
6.43E03 20.199 26.929 33.659 40.389 47.119
3.02E01 72.907 97.199 121.490 145.782 170.074
2.10E03 16.920 22.557 28.195 33.833 39.470
3.78E03 16.924 22.563 28.203 33.842 39.481
5.57E02 29.924 39.894 49.865 59.835 69.805
3.84E01 78.943 105.246 131.549 157.852 184.155
9.08E04 16.965 22.617 28.270 33.922 39.575
1.79E01 74.400 99.189 123.978 148.768 173.557
3.42E05
9.718 12.955 16.193 19.431 22.669
2.78E01 71.212 94.939 118.666 142.393 166.120
3.59E03 26.820 35.756 44.692 53.628 62.564
9.39E02 79.581 106.096 132.612 159.127 185.643
1.15E01 85.248 113.652 142.055 170.459 198.863
2.87E03 18.779 25.035 31.292 37.549 43.806
6.97E02 72.035 96.037 120.038 144.039 168.041
1.43E01 91.530 122.026 152.523 183.020 213.517

Receptivity

5/2
5/2
5/2
5/2
5/2
5/2
5/2
3
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
9/2
9/2
9/2
9/2
9/2
9/2
9/2
9/2
9/2
5
5
6
7
Nat.
Abund.

Spin

Spin

Isotope

Isotope

NMR Tables
NMR Frequency Tables

Isotopes sorted according to spin and nucleon numbers

NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number

* Unstable isotope with lifetime suitable for NMR.

4
9/2
3/2
1/2
3/2
3/2
9/2
5/2
3/2
9/2
1/2
5/2
9/2
5/2
5/2
9/2
5/2
5/2
1/2
5/2
1/2
1/2
1/2
1/2
9/2
9/2
1/2
1/2
1/2
5/2
7/2
1/2
1/2
5/2
1/2
3/2
7/2
3/2
3/2
5
7/2
5/2

Spin

7/2
7/2
7/2
7/2
5/2
5/2
3/2
3/2
3/2
5/2
5/2
7/2
7/2
1/2
1/2
5/2
7/2
7
7/2
9/2
7/2
1/2
5/2
5/2
1/2
3/2
3/2
3/2
1/2
3/2
1/2
3/2
1/2
1/2
1/2
9/2
1/2
3/2
7/2

Ge
As
Se
Br
Br
Kr
Rb
Rb
Sr
Y
Zr
Nb
Mo
Mo
Tc
Ru
Ru
Rh
Pd
Ag
Ag
Cd
Cd
In
In
Sn
Sn
Sn
Sb
Sb
Te
Te
I
Xe
Xe
Cs
Ba
Ba
La
La
Pr

73
75
77
79
81
83
85
87
87
89
91
93
95
97
99
99
101
103
105
107
109
111
113
113
115
115
117
119
121
123
123
125
127
129
131
133
135
137
138
139
141

Isotope

143
145
147
149
151
153
155
157
159
161
163
165
167
169
171
173
175
176
177
179
181
183
185
187
187
189
191
193
195
197
199
201
203
205
207
209
209
231
235

Nd
Nd
Sm
Sm
Eu
Eu
Gd
Gd
Tb
Dy
Dy
Ho
Er
Tm
Yb
Yb
Lu
Lu
Hf
Hf
Ta
W
Re
Re
Os
Os
Ir
Ir
Pt
Au
Hg
Hg
Tl
Tl
Pb
Bi
Po
Pa
U

Spin

Isotope

12.2
8.3
14.99
13.82
47.81
52.19
14.80
15.65
100.0
18.889
24.896
100.0
22.869
100.0
14.28
16.13
97.41
2.59
18.60
13.62
99.988
14.31
37.40
62.60
1.96
16.15
37.3
62.7
33.832
100.0
16.87
13.18
29.52
70.48
22.1
100.0

100.0
0.7204

(%)

Nat.
Abund.

(%)
7.76
100.0
7.63
50.69
49.31
11.500
72.17
27.83
7.00
100.0
11.22
100.0
15.90
9.56

12.76
17.06
100.0
22.33
51.839
48.161
12.80
12.22
4.29
95.71
0.34
7.68
8.59
57.21
42.79
0.89
7.07
100.0
26.4006
21.2324
100.0
6.592
11.232
0.090
99.910
100.0

Nat.
Abund.

Natural

rel. 13C

2.43E+00
3.87E01
1.34E+00
6.92E01
5.04E+02
4.73E+01
1.26E01
3.00E01
4.08E+02
5.26E01
1.91E+00
1.16E+03
6.77E01
3.32E+00
4.63E+00
1.28E+00
1.79E+02
6.05E+00
1.53E+00
4.38E01
2.20E+02
6.31E02
3.05E+02
5.26E+02
1.43E03
2.32E+00
6.38E02
1.37E01
2.07E+01
1.62E01
5.89E+00
1.16E+00
3.40E+02
8.36E+02
1.18E+01
8.48E+02
4.06E+02
6.53E03

40.86
25.17
31.26
25.77
186.49
82.32
23.03
30.20
180.31
25.78
36.15
158.54
21.63
62.04
131.268
36.52
85.65
60.80
30.45
19.13
89.938
31.253
168.964
170.667
17.120
58.251
13.49
14.66
161.254
13.26
134.354
49.595
428.498
432.704
156.932
120.541
182.64
179.96
13.813

43.59
26.85
33.35
27.49
198.92
87.80
24.56
32.21
192.33
27.50
38.56
169.11
23.08
66.18
140.017
38.96
91.36
64.85
32.48
20.40
95.932
33.337
180.226
182.042
18.262
62.133
14.39
15.63
172.002
14.15
143.310
52.901
457.060
461.546
167.392
128.575
194.81
191.95
14.734

46.31
28.53
35.43
29.21
211.35
93.29
26.10
34.22
204.35
29.22
40.97
179.68
24.52
70.32
148.767
41.39
97.07
68.90
34.51
21.68
101.927
35.420
191.488
193.418
19.403
66.016
15.29
16.61
182.751
15.03
152.265
56.207
485.621
490.388
177.852
136.610
206.99
203.94
15.654

49.04
30.20
37.52
30.93
223.78
98.78
27.63
36.24
216.37
30.94
43.38
190.25
25.96
74.45
157.517
43.83
102.78
72.95
36.53
22.95
107.922
37.503
202.751
204.794
20.544
69.899
16.19
17.59
193.499
15.92
161.221
59.513
514.183
519.230
188.313
144.644
219.16
215.94
16.575

51.76
31.88
39.60
32.64
236.22
104.26
29.17
38.25
228.39
32.66
45.79
200.82
27.40
78.59
166.266
46.26
108.49
77.01
38.56
24.23
113.917
39.586
214.013
216.170
21.685
73.781
17.09
18.56
204.247
16.80
170.176
62.819
542.745
548.071
198.773
152.679
231.34
227.93
17.496

54.48
33.56
41.68
34.36
248.65
109.75
30.70
40.26
240.41
34.38
48.20
211.38
28.85
82.72
175.016
48.69
114.20
81.06
40.59
25.50
119.912
41.669
225.275
227.546
22.826
77.664
17.99
19.54
214.996
17.69
179.132
66.124
571.306
576.913
209.233
160.714
243.51
239.93
18.416

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments
Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
3.39E03 16.35
21.80
27.25
32.69
38.14
7.93E04 10.07
13.43
16.78
20.14
23.49
1.52E03 12.51
16.68
20.84
25.01
29.18
8.52E04 10.31
13.75
17.18
20.62
24.06
1.79E01 74.62
99.48 124.34 149.20 174.06
1.54E02 32.94
43.91
54.88
65.86
76.83
1.45E04
9.21
12.28
15.35
18.42
21.49
3.26E04 12.08
16.11
20.13
24.16
28.19
6.94E02 72.14
96.18 120.22 144.26 168.29
4.74E04 10.32
13.75
17.19
20.63
24.07
1.31E03 14.46
19.28
24.10
28.92
33.74
1.98E01 63.43
84.57 105.71 126.84 147.98
5.04E04
8.66
11.54
14.42
17.31
20.19
5.66E04 24.82
33.10
41.37
49.64
57.91
5.52E03 52.521 70.020 87.519 105.019 122.518
1.35E03 14.61
19.48
24.35
29.22
34.09
3.13E02 34.27
45.69
57.11
68.53
79.94
3.98E02 24.33
32.43
40.53
48.64
56.74
1.40E03 12.18
16.24
20.30
24.36
28.42
5.47E04
7.65
10.20
12.75
15.30
17.85
3.74E02 35.984 47.974 59.964 71.953 83.943
7.50E05 12.505 16.671 20.837 25.004 29.170
1.39E01 67.603 90.128 112.652 135.177 157.701
1.43E01 68.284 91.036 113.788 136.539 159.291
1.24E05
6.850
9.132 11.415 13.697 15.979
2.44E03 23.306 31.072 38.837 46.602 54.368
2.91E05
5.40
7.20
9.00
10.79
12.59
3.73E05
5.86
7.82
9.77
11.73
13.68
1.04E02 64.518 86.015 107.512 129.009 150.505
2.76E05
5.31
7.08
8.84
10.61
12.38
5.94E03 53.756 71.667 89.577 107.488 125.399
1.49E03 19.843 26.455 33.067 39.678 46.290
1.96E01 171.444 228.567 285.690 342.813 399.937
2.02E01 173.127 230.810 288.494 346.178 403.862
9.06E03 62.789 83.710 104.630 125.551 146.471
1.44E01 48.229 64.298 80.367 96.437 112.506
1.44E02 73.08
97.42 121.77 146.12 170.47
6.90E02 72.00
95.99 119.98 143.97 167.96
1.54E04
5.527
7.368
9.209 11.051 12.892

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

26.167 27.911 29.655 31.399 33.144 34.888
128.442 137.003 145.564 154.126 162.687 171.248
143.061 152.597 162.133 171.668 181.204 190.740
187.937 200.464 212.991 225.518 238.045 250.572
202.584 216.087 229.591 243.094 256.597 270.100
28.862 30.786 32.710 34.633 36.557 38.481
72.425 77.252 82.080 86.907 91.735 96.562
245.446 261.806 278.166 294.527 310.887 327.247
32.509 34.676 36.843 39.010 41.177 43.344
36.758 39.208 41.658 44.108 46.558 49.008
69.734 74.382 79.031 83.679 88.327 92.975
183.603 195.841 208.079 220.317 232.555 244.794
48.885 52.144 55.402 58.661 61.919 65.178
49.911 53.238 56.565 59.892 63.219 66.546
168.842 180.096 191.350 202.604 213.858 225.113
34.545 36.847 39.150 41.452 43.755 46.057
38.717 41.298 43.878 46.459 49.040 51.620
23.902 25.496 27.089 28.682 30.275 31.869
34.327 36.615 38.903 41.191 43.479 45.767
30.364 32.388 34.412 36.436 38.460 40.483
34.908 37.234 39.561 41.888 44.215 46.541
159.144 169.751 180.359 190.967 201.575 212.182
166.478 177.574 188.671 199.767 210.864 221.961
164.022 174.954 185.887 196.820 207.753 218.686
164.373 175.330 186.286 197.242 208.198 219.155
245.433 261.793 278.152 294.511 310.871 327.230
267.288 285.104 302.921 320.737 338.553 356.369
279.728 298.374 317.019 335.664 354.309 372.955
179.510 191.476 203.441 215.406 227.372 239.337
97.211 103.691 110.170 116.650 123.129 129.609
196.307 209.392 222.477 235.562 248.647 261.731
236.664 252.439 268.214 283.989 299.764 315.539
150.082 160.086 170.090 180.093 190.097 200.101
208.613 222.518 236.423 250.328 264.233 278.138
61.840 65.962 70.084 74.206 78.328 82.450
98.388 104.946 111.504 118.062 124.620 131.178
74.521 79.489 84.456 89.423 94.390 99.357
83.361 88.918 94.474 100.031 105.587 111.144
98.974 105.572 112.169 118.766 125.363 131.960
105.961 113.023 120.086 127.149 134.212 141.275
229.67 244.97 260.28 275.59 290.90 306.21

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
1.41E03 10.469 13.958 17.446 20.934 24.423
2.54E02 51.390 68.513 85.635 102.758 119.881
7.03E03 57.239 76.311 95.382 114.454 133.525
7.94E02 75.195 100.248 125.302 150.356 175.410
9.95E02 81.055 108.061 135.068 162.074 189.081
1.90E03 11.548 15.395 19.243 23.091 26.938
1.06E02 28.977 38.632 48.287 57.942 67.597
1.77E01 98.204 130.924 163.645 196.365 229.086
2.72E03 13.007 17.341 21.675 26.009 30.342
1.19E04 14.707 19.607 24.507 29.408 34.308
9.49E03 27.901 37.197 46.494 55.790 65.086
4.88E01 73.460 97.936 122.413 146.889 171.365
3.27E03 19.559 26.076 32.593 39.110 45.627
3.49E03 19.970 26.623 33.277 39.931 46.585
3.82E01 67.554 90.063 112.571 135.079 157.588
1.13E03 13.821 18.427 23.032 27.637 32.242
1.57E03 15.491 20.652 25.814 30.975 36.136
3.17E05
9.563 12.750 15.936 19.123 22.309
1.13E03 13.734 18.310 22.886 27.463 32.039
6.74E05 12.149 16.197 20.244 24.292 28.340
1.02E04 13.967 18.620 23.274 27.927 32.581
9.66E03 63.674 84.890 106.105 127.320 148.536
1.11E02 66.608 88.802 110.995 133.188 155.381
3.51E01 65.626 87.491 109.357 131.223 153.089
3.53E01 65.766 87.679 109.592 131.504 153.417
3.56E02 98.199 130.918 163.636 196.355 229.074
4.60E02 106.943 142.575 178.208 213.840 249.472
5.27E02 111.920 149.211 186.502 223.792 261.083
1.63E01 71.823 95.753 119.684 143.615 167.545
4.66E02 38.894 51.854 64.813 77.772 90.731
1.84E02 78.543 104.713 130.883 157.052 183.222
3.22E02 94.690 126.240 157.790 189.340 220.889
9.54E02 60.048 80.056 100.063 120.071 140.078
2.16E02 83.467 111.277 139.087 166.897 194.707
2.82E03 24.742 32.986 41.230 49.474 57.718
4.84E02 39.365 52.482 65.598 78.714 91.830
5.01E03 29.816 39.751 49.685 59.620 69.554
7.00E03 33.353 44.466 55.579 66.692 77.805
9.40E02 39.600 52.794 65.989 79.183 92.377
6.06E02 42.395 56.521 70.647 84.772 98.898
3.35E01 91.89 122.51 153.12 183.74 214.36

Receptivity

Natural

rel. 13C

6.44E01
1.49E+02
3.15E+00
2.37E+02
2.88E+02
1.28E+00
4.50E+01
2.90E+02
1.12E+00
7.00E01
6.26E+00
2.87E+03
3.06E+00
1.96E+00
8.46E01
1.58E+00
1.86E01
1.49E+00
2.05E01
2.90E01
7.27E+00
7.94E+00
8.85E+01
1.99E+03
7.11E01
2.08E+01
2.66E+01
5.48E+02
1.17E+02
9.61E01
1.34E+01
5.60E+02
3.35E+01
3.51E+00
2.84E+02
1.94E+00
4.62E+00
4.97E01
3.56E+02
1.97E+03

Receptivity

NMR Frequency Tables

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number
NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number

6
1/2
1/2
1/2
1/2
1/2
1/2
1/2
3/2
1/2
1/2
3/2
1/2
3/2
1/2
5/2
3/2
3/2
1/2
3/2
3/2
3/2
7/2
1/2
5/2
1/2
3/2
5/2
5/2
9/2
1/2
7/2
3/2
3/2
3/2
5/2
7/2
5/2
5/2
9/2
1/2
9/2

Spin

9/2
1/2
1/2
7/2
1/2
5/2
1/2
1/2
1/2
1/2
3/2
9/2
1
1
7/2
3/2
5/2
5
7/2
7/2
7/2
7/2
3/2
5/2
3
1/2
6
3/2
3/2
5/2
5/2
3/2
1/2
3/2
3/2
7
3/2
3/2
3/2
1
7/2

H
H
F
He
Tl
Tl
P
Li
Sn
Sn
Rb
Sn
B
Te
Pr
Ga
Cu
Xe
Br
Cu
Na
V
Te
Al
C
Br
Eu
Mn
Nb
Po
Sc
Tb
Ga
Pa
Sb
Co
Re
Re
Tc
Cd
In

3
1
19
3
205
203
31
7
119
117
87
115
11
125
141
71
65
129
81
63
23
51
123
27
13
79
151
55
93
209
45
159
69
231
121
59
187
185
99
113
115

Isotope

113
195
111
165
207
127
29
77
199
171
75
209
2
6
139
9
17
138
133
123
181
175
137
153
10
15
50
135
35
85
91
61
169
131
37
176
21
189
33
14
43

In
Pt
Cd
Ho
Pb
I
Si
Se
Hg
Yb
As
Bi
H
Li
La
Be
O
La
Cs
Sb
Ta
Lu
Ba
Eu
B
N
V
Ba
Cl
Rb
Zr
Ni
Tm
Xe
Cl
Lu
Ne
Os
S
N
Ca

Spin

Isotope

4.29
33.832
12.80
100.0
22.1
100.0
4.685
7.63
16.87
14.28
100.0
100.0
0.0115
7.59
99.910
100.0
0.038
0.090
100.0
42.79
99.988
97.41
11.232
52.19
19.9
0.364
0.250
6.592
75.76
72.17
11.22
1.1399
100.0
21.2324
24.24
2.59
0.27
16.15
0.75
99.636
0.135

(%)

Nat.
Abund.

99.9885
100.0
1.34E04
70.48
29.52
100.0
92.41
8.59
7.68
27.83
0.34
80.1
7.07
100.0
39.892
30.85
26.4006
49.31
69.15
100.0
99.750
0.89
100.0
1.07
50.69
47.81
100.0
100.0

100.0
100.0
60.108
100.0
57.21
100.0
62.60
37.40

12.22
95.71

(%)

Nat.
Abund.

Natural

rel. 13C

8.85E+01
2.07E+01
7.27E+00
1.16E+03
1.18E+01
5.60E+02
2.16E+00
3.15E+00
5.89E+00
4.63E+00
1.49E+02
8.48E+02
6.52E03
3.79E+00
3.56E+02
8.15E+01
6.50E02
4.97E01
2.84E+02
1.17E+02
2.20E+02
1.79E+02
4.62E+00
4.73E+01
2.32E+01
2.23E02
8.18E01
1.94E+00
2.10E+01
4.50E+01
6.26E+00
2.40E01
3.32E+00
3.51E+00
3.88E+00
6.05E+00
3.91E02
2.32E+00
1.00E01
5.90E+00
5.10E02

853.450
800.130
752.874
609.531
461.546
457.060
323.900
310.961
298.374
285.104
261.806
261.793
256.714
252.439
244.97
244.013
227.266
222.518
216.087
212.158
211.650
210.458
209.392
208.489
201.193
200.464
198.92
198.346
195.841
194.81
194.366
192.33
192.042
191.95
191.476
189.847
182.042
180.226
180.096
177.574
175.330

906.782
850.130
799.921
647.620
490.388
485.621
344.140
330.393
317.019
302.921
278.166
278.152
272.755
268.214
260.28
259.262
241.468
236.423
229.591
225.416
224.876
223.609
222.477
221.517
213.765
212.991
211.35
210.741
208.079
206.99
206.511
204.35
204.043
203.94
203.441
201.711
193.418
191.488
191.350
188.671
186.286

960.114 1013.446 1066.778

900.130 950.130 1000.130
846.968 894.015 941.062
685.710 723.799 761.889
519.230 548.071 576.913
514.183 542.745 571.306
364.380 384.621 404.861
349.825 369.257 388.688
335.664 354.309 372.955
320.737 338.553 356.369
294.527 310.887 327.247
294.511 310.871 327.230
288.797 304.839 320.881
283.989 299.764 315.539
275.59 290.90 306.21
274.510 289.758 305.007
255.670 269.872 284.074
250.328 264.233 278.138
243.094 256.597 270.100
238.674 251.931 265.189
238.101 251.327 264.553
236.761 249.912 263.064
235.562 248.647 261.731
234.546 247.574 260.602
226.338 238.910 251.483
225.518 238.045 250.572
223.78 236.22 248.65
223.135 235.530 247.924
220.317 232.555 244.794
219.16 231.34 243.51
218.657 230.803 242.949
216.37 228.39 240.41
216.043 228.044 240.045
215.94 227.93 239.93
215.406 227.372 239.337
213.575 225.438 237.302
204.794 216.170 227.546
202.751 214.013 225.275
202.604 213.858 225.113
199.767 210.864 221.961
197.242 208.198 219.155

164.022
161.254
159.144
158.54
156.932
150.082
149.030
143.061
134.354
131.268
128.442
120.541
115.150
110.390
105.961
105.407
101.691
98.974
98.388
97.211
89.938
85.65
83.361
82.32
80.591
76.039
74.790
74.521
73.497
72.425
69.734
67.032
62.04
61.840
61.179
60.80
59.217
58.251
57.580
54.207
50.484

174.954
172.002
169.751
169.11
167.392
160.086
158.963
152.597
143.310
140.017
137.003
128.575
122.825
117.748
113.023
112.433
108.469
105.572
104.946
103.691
95.932
91.36
88.918
87.80
85.963
81.107
79.775
79.489
78.396
77.252
74.382
71.500
66.18
65.962
65.256
64.85
63.165
62.133
61.418
57.820
53.849

185.887
182.751
180.359
179.68
177.852
170.090
168.897
162.133
152.265
148.767
145.564
136.610
130.500
125.106
120.086
119.459
115.248
112.169
111.504
110.170
101.927
97.07
94.474
93.29
91.335
86.176
84.761
84.456
83.295
82.080
79.031
75.968
70.32
70.084
69.334
68.90
67.112
66.016
65.256
61.433
57.214

196.820
193.499
190.967
190.25
188.313
180.093
178.831
171.668
161.221
157.517
154.126
144.644
138.175
132.464
127.149
126.485
122.026
118.766
118.062
116.650
107.922
102.78
100.031
98.78
96.707
91.244
89.746
89.423
88.194
86.907
83.679
80.436
74.45
74.206
73.412
72.95
71.059
69.899
69.094
65.046
60.579

207.753
204.247
201.575
200.82
198.773
190.097
188.764
181.204
170.176
166.266
162.687
152.679
145.851
139.822
134.212
133.510
128.804
125.363
124.620
123.129
113.917
108.49
105.587
104.26
102.079
96.312
94.731
94.390
93.093
91.735
88.327
84.904
78.59
78.328
77.490
77.01
75.006
73.781
72.932
68.659
63.944

218.686
214.996
212.182
211.38
209.233
200.101
198.698
190.740
179.132
175.016
171.248
160.714
153.526
147.180
141.275
140.536
135.582
131.960
131.178
129.609
119.912
114.20
111.144
109.75
107.451
101.381
99.716
99.357
97.992
96.562
92.975
89.372
82.72
82.450
81.568
81.06
78.953
77.664
76.770
72.273
67.309

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments
Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
3.51E01 65.626 87.491 109.357 131.223 153.089
1.04E02 64.518 86.015 107.512 129.009 150.505
9.66E03 63.674 84.890 106.105 127.320 148.536
1.98E01 63.43
84.57 105.71 126.84 147.98
9.06E03 62.789 83.710 104.630 125.551 146.471
9.54E02 60.048 80.056 100.063 120.071 140.078
7.86E03 59.627 79.495 99.362 119.229 139.096
7.03E03 57.239 76.311 95.382 114.454 133.525
5.94E03 53.756 71.667 89.577 107.488 125.399
5.52E03 52.521 70.020 87.519 105.019 122.518
2.54E02 51.390 68.513 85.635 102.758 119.881
1.44E01 48.229 64.298 80.367 96.437 112.506
9.65E03 46.072 61.422 76.773 92.124 107.474
8.50E03 44.167 58.883 73.600 88.316 103.032
6.06E02 42.395 56.521 70.647 84.772 98.898
1.39E02 42.174 56.226 70.277 84.329 98.381
2.91E02 40.687 54.243 67.800 81.356 94.913
9.40E02 39.600 52.794 65.989 79.183 92.377
4.84E02 39.365 52.482 65.598 78.714 91.830
4.66E02 38.894 51.854 64.813 77.772 90.731
3.74E02 35.984 47.974 59.964 71.953 83.943
3.13E02 34.27
45.69
57.11
68.53
79.94
7.00E03 33.353 44.466 55.579 66.692 77.805
1.54E02 32.94
43.91
54.88
65.86
76.83
1.99E02 32.245 42.989 53.732 64.476 75.220
1.04E03 30.423 40.560 50.697 60.834 70.971
5.57E02 29.924 39.894 49.865 59.835 69.805
5.01E03 29.816 39.751 49.685 59.620 69.554
4.72E03 29.406 39.204 49.002 58.800 68.598
1.06E02 28.977 38.632 48.287 57.942 67.597
9.49E03 27.901 37.197 46.494 55.790 65.086
3.59E03 26.820 35.756 44.692 53.628 62.564
5.66E04 24.82
33.10
41.37
49.64
57.91
2.82E03 24.742 32.986 41.230 49.474 57.718
2.72E03 24.478 32.634 40.789 48.945 57.101
3.98E02 24.33
32.43
40.53
48.64
56.74
2.46E03 23.693 31.587 39.482 47.376 55.270
2.44E03 23.306 31.072 38.837 46.602 54.368
2.27E03 23.038 30.714 38.390 46.066 53.742
1.01E03 21.688 28.915 36.141 43.367 50.594
6.43E03 20.199 26.929 33.659 40.389 47.119

800.118
750.130
705.827
571.441
432.704
428.498
303.659
291.529
279.728
267.288
245.446
245.433
240.672
236.664
229.67
228.765
213.065
208.613
202.584
198.901
198.424
197.306
196.307
195.460
188.620
187.937
186.49
185.951
183.603
182.64
182.220
180.31
180.041
179.96
179.510
177.984
170.667
168.964
168.842
166.478
164.373

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
1.21E+00 320.131 426.795 533.459 640.123 746.786
1.00E+00 300.130 400.130 500.130 600.130 700.130
8.32E01 282.404 376.498 470.592 564.686 658.780
4.42E01 228.636 304.815 380.994 457.173 533.352
2.02E01 173.127 230.810 288.494 346.178 403.862
1.96E01 171.444 228.567 285.690 342.813 399.937
6.65E02 121.495 161.976 202.457 242.938 283.419
2.94E01 116.642 155.506 194.370 233.233 272.097
5.27E02 111.920 149.211 186.502 223.792 261.083
4.60E02 106.943 142.575 178.208 213.840 249.472
1.77E01 98.204 130.924 163.645 196.365 229.086
3.56E02 98.199 130.918 163.636 196.355 229.074
1.65E01 96.294 128.378 160.462 192.546 224.630
3.22E02 94.690 126.240 157.790 189.340 220.889
3.35E01 91.89 122.51 153.12 183.74 214.36
1.43E01 91.530 122.026 152.523 183.020 213.517
1.15E01 85.248 113.652 142.055 170.459 198.863
2.16E02 83.467 111.277 139.087 166.897 194.707
9.95E02 81.055 108.061 135.068 162.074 189.081
9.39E02 79.581 106.096 132.612 159.127 185.643
9.27E02 79.390 105.842 132.294 158.746 185.198
3.84E01 78.943 105.246 131.549 157.852 184.155
1.84E02 78.543 104.713 130.883 157.052 183.222
2.07E01 78.204 104.261 130.318 156.375 182.432
1.59E02 75.468 100.613 125.758 150.903 176.048
7.94E02 75.195 100.248 125.302 150.356 175.410
1.79E01 74.62
99.48 124.34 149.20 174.06
1.79E01 74.400 99.189 123.978 148.768 173.557
4.88E01 73.460 97.936 122.413 146.889 171.365
1.44E02 73.08
97.42 121.77 146.12 170.47
3.02E01 72.907 97.199 121.490 145.782 170.074
6.94E02 72.14
96.18 120.22 144.26 168.29
6.97E02 72.035 96.037 120.038 144.039 168.041
6.90E02 72.00
95.99 119.98 143.97 167.96
1.63E01 71.823 95.753 119.684 143.615 167.545
2.78E01 71.212 94.939 118.666 142.393 166.120
1.43E01 68.284 91.036 113.788 136.539 159.291
1.39E01 67.603 90.128 112.652 135.177 157.701
3.82E01 67.554 90.063 112.571 135.079 157.588
1.11E02 66.608 88.802 110.995 133.188 155.381
3.53E01 65.766 87.679 109.592 131.504 153.417

Receptivity

5.87E+03
4.89E+03
3.48E03
8.36E+02
3.40E+02
3.91E+02
1.59E+03
2.66E+01
2.08E+01
2.90E+02
7.11E01
7.77E+02
1.34E+01
1.97E+03
3.35E+02
2.08E+02
3.35E+01
2.88E+02
3.82E+02
5.45E+02
2.25E+03
9.61E01
1.22E+03
1.00E+00
2.37E+02
5.04E+02
1.05E+03
2.87E+03

1.78E+03
4.08E+02
2.46E+02
4.06E+02
5.48E+02
1.64E+03
5.26E+02
3.05E+02

7.94E+00
1.99E+03

Natural
rel. 13C

Receptivity

NMR Frequency Tables

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency
NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency

8
5/2
3/2
5/2
5/2
5/2
3/2
7/2
5/2
7/2
5/2
1/2
5/2
5/2
3/2
1/2
5/2
5/2
9/2
7/2
1/2
7/2
1/2
3/2
9/2
9/2
5/2
7/2
7/2
1/2
1/2
3/2
7/2
3/2
9/2
1/2
3/2
7/2
3/2
3/2

Mo
Hg
Mo
Zn
Mg
Cr
Ti
Ti
Nd
Ru
Y
Yb
Dy
K
Ag
Ru
Pd
Sr
Sm
W
Hf
Ag
Gd
Kr
Ge
Dy
Sm
Nd
Fe
Rh
Gd
Er
K
Hf
Os
Ir
U
Ir
Au

97
201
95
67
25
53
49
47
143
101
89
173
163
39
109
99
105
87
147
183
177
107
157
83
73
161
149
145
57
103
155
167
41
179
187
193
235
191
197

Spin

Isotope

9.56
13.18
15.90
4.102
10.00
9.501
5.41
7.44
12.2
17.06
100.0
16.13
24.896
93.258
48.161
12.76
22.33
7.00
14.99
14.31
18.60
51.839
15.65
11.500
7.76
18.889
13.82
8.3
2.119
100.0
14.80
22.869
6.730
13.62
1.96
62.7
0.7204
37.3
100.0

(%)

Nat.
Abund.
Natural

rel. 13C

1.96E+00
1.16E+00
3.06E+00
6.92E01
1.58E+00
5.07E01
1.20E+00
9.18E01
2.43E+00
1.58E+00
7.00E01
1.28E+00
1.91E+00
2.79E+00
2.90E01
8.46E01
1.49E+00
1.12E+00
1.34E+00
6.31E02
1.53E+00
2.05E01
3.00E01
1.28E+00
6.44E01
5.26E01
6.92E01
3.87E01
4.25E03
1.86E01
1.26E01
6.77E01
3.34E02
4.38E01
1.43E03
1.37E01
6.53E03
6.38E02
1.62E01

NMR Properties of Selected Isotopes

NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency
Z = proton number, A = mass number, Half-Life where appropriate in years (y), days (d),
hours (h), minutes (m); I = spin quantum number; NA = natural abundance (IUPAC 2003);
z = z-component of nuclear magnetic moment in units of the nuclear magneton (N);
Q = electric quadrupole moment in units of fm2 = 1030 m2 (1 fm2 = 0.01 barns);
calc. magnetogyric ratio = z/h- l. Note: for z and Q the experimental uncertainty begins
with the last significant digit.

56.565
56.207
55.402
53.191
52.042
48.054
47.939
47.926
46.31
43.878
41.658
41.39
40.97
39.670
39.561
39.150
38.903
36.843
35.43
35.420
34.51
34.412
34.22
32.710
29.655
29.22
29.21
28.53
27.525
27.089
26.10
24.52
21.774
21.68
19.403
16.61
15.654
15.29
15.03

Z
0
1

53.238
52.901
52.144
50.063
48.981
45.227
45.120
45.108
43.59
41.298
39.208
38.96
38.56
37.337
37.234
36.847
36.615
34.676
33.35
33.337
32.48
32.388
32.21
30.786
27.911
27.50
27.49
26.85
25.906
25.496
24.56
23.08
20.494
20.40
18.262
15.63
14.734
14.39
14.15

2
3

49.911
49.595
48.885
46.934
45.920
42.401
42.300
42.289
40.86
38.717
36.758
36.52
36.15
35.004
34.908
34.545
34.327
32.509
31.26
31.253
30.45
30.364
30.20
28.862
26.167
25.78
25.77
25.17
24.288
23.902
23.03
21.63
19.213
19.13
17.120
14.66
13.813
13.49
13.26

59.892
59.513
58.661
56.319
55.103
50.880
50.759
50.745
49.04
46.459
44.108
43.83
43.38
42.003
41.888
41.452
41.191
39.010
37.52
37.503
36.53
36.436
36.24
34.633
31.399
30.94
30.93
30.20
29.144
28.682
27.63
25.96
23.055
22.95
20.544
17.59
16.575
16.19
15.92

63.219
62.819
61.919
59.448
58.163
53.706
53.578
53.564
51.76
49.040
46.558
46.26
45.79
44.337
44.215
43.755
43.479
41.177
39.60
39.586
38.56
38.460
38.25
36.557
33.144
32.66
32.64
31.88
30.763
30.275
29.17
27.40
24.336
24.23
21.685
18.56
17.496
17.09
16.80

66.546
66.124
65.178
62.576
61.224
56.532
56.398
56.383
54.48
51.620
49.008
48.69
48.20
46.670
46.541
46.057
45.767
43.344
41.68
41.669
40.59
40.483
40.26
38.481
34.888
34.38
34.36
33.56
32.382
31.869
30.70
28.85
25.616
25.50
22.826
19.54
18.416
17.99
17.69

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
3.49E03 19.970 26.623 33.277 39.931 46.585
1.49E03 19.843 26.455 33.067 39.678 46.290
3.27E03 19.559 26.076 32.593 39.110 45.627
2.87E03 18.779 25.035 31.292 37.549 43.806
2.68E03 18.373 24.494 30.616 36.738 42.859
9.08E04 16.965 22.617 28.270 33.922 39.575
3.78E03 16.924 22.563 28.203 33.842 39.481
2.10E03 16.920 22.557 28.195 33.833 39.470
3.39E03 16.35
21.80
27.25
32.69
38.14
1.57E03 15.491 20.652 25.814 30.975 36.136
1.19E04 14.707 19.607 24.507 29.408 34.308
1.35E03 14.61
19.48
24.35
29.22
34.09
1.31E03 14.46
19.28
24.10
28.92
33.74
5.10E04 14.005 18.672 23.338 28.004 32.671
1.02E04 13.967 18.620 23.274 27.927 32.581
1.13E03 13.821 18.427 23.032 27.637 32.242
1.13E03 13.734 18.310 22.886 27.463 32.039
2.72E03 13.007 17.341 21.675 26.009 30.342
1.52E03 12.51
16.68
20.84
25.01
29.18
7.50E05 12.505 16.671 20.837 25.004 29.170
1.40E03 12.18
16.24
20.30
24.36
28.42
6.74E05 12.149 16.197 20.244 24.292 28.340
3.26E04 12.08
16.11
20.13
24.16
28.19
1.90E03 11.548 15.395 19.243 23.091 26.938
1.41E03 10.469 13.958 17.446 20.934 24.423
4.74E04 10.32
13.75
17.19
20.63
24.07
8.52E04 10.31
13.75
17.18
20.62
24.06
7.93E04 10.07
13.43
16.78
20.14
23.49
3.42E05
9.718 12.955 16.193 19.431 22.669
3.17E05
9.563 12.750 15.936 19.123 22.309
1.45E04
9.21
12.28
15.35
18.42
21.49
5.04E04
8.66
11.54
14.42
17.31
20.19
8.44E05
7.687 10.249 12.810 15.371 17.932
5.47E04
7.65
10.20
12.75
15.30
17.85
1.24E05
6.850
9.132 11.415 13.697 15.979
3.73E05
5.86
7.82
9.77
11.73
13.68
1.54E04
5.527
7.368
9.209 11.051 12.892
2.91E05
5.40
7.20
9.00
10.79
12.59
2.76E05
5.31
7.08
8.84
10.61
12.38

Receptivity

NMR Frequency Tables

Isotope
(half-life)

4
5

18
19

20

21
22

24
25

A
1
1
2
3
3
6
7
9
10
11
13
Sym
n
H
H (D)
H (T)
He
Li
Li
Be
B
B
C
Name
Neutron
Hydrogen
Deuterium
Tritium (12.32 y)
Helium
Lithium
Lithium
Beryllium
Boron
Boron
Carbon
I
1/2
1/2
1
1/2
1/2
1
3/2
3/2
3
3/2
1/2
00.000134
07.590000
092.4100000
1000.000000
19.900000
80.100000
1.07000

Rel. Nucl.
Magn. Mom.
(measured)
z / N
-1.913042700
-2.792847340
-0.857438228
-2.978962440
-2.127497720
-0.822047300
-3.256462500
-1.177490000
-1.800644780
-2.688649000
-0.702412000

7
14
15
N
N
Nitrogen
Nitrogen
1
1/2
99.636000
0.36400
-0.403761000
-0.283188840
-2.0440 s
-1.933779800
-2.712618900

8
9
10
11
12
13
13
14
15
17
19
21
23
25
26
27
29
31
O
F
Ne
Na
Mg
Al
Al
Si
P
Oxygen
Fluorine
Neon
Sodium (Natrium)
Magnesium
Alumin(i)um (7.17E5 y)
Alumin(i)um
Silicon
Phosphorus
5/2
1/2
3/2
3/2
5/2
5
5/2
1/2
1/2
0.03800
1000000000.
0.27000
1000000.000
10.000000
-1.893790000
-2.626868000
-0.661797000
-2.217655600
-0.855450000
-2.804000000
-3.641506900
-0.555290000
-1.131600000
-2.558 00
-3.628060000
-25.1623300000
-2.113081000
-7.080851600
-1.638840000
-2.686000000
-6.976278000
-5.319030000
-10.8394000000

16
17

33
35
37
39
39
40
41
41
43
45
47
49
50
51
53
53
55
57
59
59
60
61
63
65
67
69
71
73
75
77
S
Cl
Cl
Ar
K
K
K
Ca
Ca
Sc
Ti
Ti
V
V
Cr
Mn
Mn
Fe
Fe
Co
Co
Ni
Cu
Cu
Zn
Ga
Ga
Ge
As
Se
Sulfur
Chlorine
Chlorine
Argon (269 y)
Potassium (Kalium)
Potassium (1.248E9 y)
Potassium
Calcium (1.02E5 y)
Calcium
Scandium
Titanium
Titanium
Vanadium (1.4E17 y)
Vanadium
Chromium
Manganese (3.74E6 y)
Manganese
Iron, Ferrum
Iron (44.507 d)
Cobalt
Cobalt (1925.2 d)
Nickel
Copper, Cuprum
Copper, Cuprum
Zinc
Gallium
Gallium
Germanium
Arsenic
Selenium
3/2
3/2
3/2
7/2
3/2
4
3/2
7/2
7/2
7/2
5/2
7/2
6
7/2
3/2
7/2
5/2
1/2
3/2
7/2
5
3/2
3/2
3/2
5/2
3/2
3/2
9/2
3/2
1/2
0.75000
75.760000
24.240000

23

26

27

28
29

30
31

32
33
34

Spin
Nat. Abund.
2003
(TICE 2001)
NA (%)

099.9885000
00.011500

1000000000.
4.68500
1000000000.

93.258000
0.01170
6.73000

0.13500
100000000.0
7.44000
5.41000
0.25000
99.750000
9.50100
10000000.00
2.11900

10000000.00

1.13990
69.150000
30.850000
4.10200
60.108000
39.892000
7.76000
100000000.0
7.63000

-0.643821000
-0.821874300
-0.684123600
-1.590000000
-0.391507300
-1.298100000
-0.214892740
-1.594781000
-1.317643000
-4.756487000
-0.788480000
-1.104170000
-3.345689000
-5.148705700
-0.474540000
-5.024000000
-3.468717900
-0.090623000
-0.335800000
-4.627000000
-3.799000000
-0.750020000
-2.227346000
-2.381600000
-0.875204900
-2.016590000
-2.562270000
-0.879467700
-1.439470000
-0.535074300

Quadrupole
Moment
Q [fm2 ]

-0.286

-0.0808
-4.01
-5.2888 s
-8.4590 s
-4.0590 s

-10.15500 s
-10.4000 s0
-19.9400 s0
-270000. s0
-14.6600 s0

-6.7800 s
-8.1650 s
-6.4350 s

-5.8500 s
-7.3000 s
-7.1100 s
-6.700 s0
-4.0800 s
-22.000 s00
-30.2000 s0
-24.7000 s0
-210000. s0
-5.2000 s
-15 0000.0
-33 0000 0

-42 s0000.0
-440000. s0
-16.20000.0
-22.0000 s0
-20.40000 s
-15.0000 s0
-17.1000 s0
-10.7000 s0
-19.60000 s
-31.4000 s0

Magnetogyric
Ratio
(calc., free atom)
[107 rad s-1 T-1]
-18.3247183000
-26.7522208000
-4.106629190
-28.5349865000
-20.3789473000
-3.937127000
-10.3977040000
-3.759660000
-2.874679550
0-8.5847070000
-6.728286000

-2.055685000
-2.624199100
-2.184368800
-2.170000000
-1.250061200
-1.554286000
0-0.6861406200
-2.182306000
-1.803069000
-6.508800000
-1.510540000
-1.510950000
-2.670650000
-7.045513900
-1.515180000
0-6.8750000000
-6.645254530
0-0.8680627000
-1.072200000
-6.332000000
-3.639000000
-2.394770000
-7.111791000
-7.604300000
-1.676688500
-6.438860000
-8.181170000
-0.936030600
-4.596150000
-5.125388000

NMR Properties of Selected Isotopes

NMR Properties of Selected Isotopes

Theor. NMR freq. o calc. from and scaled to 1H = 100.0 MHz; Molar Receptivity RM(H)
relative to equal number of protons is proportional to 3 I (I+1); Receptivity at nat.
abundance RNA(C) relative to 13C; recommended Reference sample (IUPAC 2001);
experimental reson. freq. of ref. sample on the unified scale
(at B0 where TMS (1H) = 100.0 MHz).
Numbers containing E are in exponential format.

A
1
1
2
3
3
6
7
9
10
11
13

Sym
n
H
D
T
He
Li
Li
Be
B
B
C

Theoretical
Molar
NMR Freq. Receptivity
(free atom)
(rel. 1H)
o [MHz]
RM(H)
068.4979
3.21E01
100.0000
1.00E+00
015.3506
9.65E03
106.6640
1.21E+00
076.1767
4.42E01
014.7170
8.50E03
038.8667
2.94E01
014.0536
1.39E02
010.7456
1.99E02
032.0897
1.65E01
025.1504
1.59E02

14
15

N
N

007.2285
010.1398

1.01E03
1.04E03

5.90E+00
2.23E02

17
19
21
23
25
26
27
29
31

O
F
Ne
Na
Mg
Al
Al
Si
P

013.5617
094.0570
007.8987
026.4683
006.1260
010.0399
026.0774
019.8826
040.5178

2.91E02
8.32E01
2.46E03
9.27E02
2.68E03
4.05E02
2.07E01
7.86E03
6.65E02

6.50E02
4.89E+03
3.91E02
5.45E+02
1.58E+00

33
35
37
39
39
40
41
41
43
45
47
49
50
51
53
53
55
57
59
59
60
61
63
65
67
69
71
73
75
77

10

S
Cl
Cl
Ar
K
K
K
Ca
Ca
Sc
Ti
Ti
V
V
Cr
Mn
Mn
Fe
Fe
Co
Co
Ni
Cu
Cu
Zn
Ga
Ga
Ge
As
Se

007.6842
009.8093
008.1652
008.1228
004.6727
005.8099
002.5648
008.1575
006.7399
024.3299
005.6464
005.6479
009.9829
026.3362
005.6638
025.6983
024.8400
003.2448
004.0079
023.6676
013.6026
008.9517
026.5839
028.4250
006.2675
024.0685
030.5813
003.4989
017.1804
019.1587

2.27E03
4.72E03
2.72E03
1.13E02
5.10E04
5.23E03
8.44E05
1.14E02
6.43E03
3.02E01
2.10E03
3.78E03
5.57E02
3.84E01
9.08E04
3.56E01
1.79E01
3.42E05
3.22E04
2.78E01
1.01E01
3.59E03
9.39E02
1.15E01
2.87E03
6.97E02
1.43E01
1.41E03
2.54E02
7.03E03

Receptivity
at Nat. Abund.
(rel. 13C)
RNA(C)

Reference Sample

5.87E+03
6.52E03

1% Me4Si in CDCl3
(CD3)4Si neat
TMS-T1
He gas
9.7 m LiCl in D2O
9.7 m LiCl in D2O
0.43 m BeSO4 in D2O
15% BF3.Et2O in CDCl3
15% BF3.Et2O in CDCl3
1% Me4Si in CDCl3
DSS in D2O
MeNO2 + 10% CDCl3
MeNO2 + 10% CDCl3
liquid NH3
D2O
CCl3F
Neon gas, 1.1 MPa
0.1 M NaCl in D2O
11 M MgCl2 in D2O

3.48E03
3.79E+00
1.59E+03
8.15E+01
2.32E+01
7.77E+02
1.00E+00

Reference

1.00E01
2.10E+01
3.88E+00

1.1 m Al(NO3)3 in D2O

1% Me4Si in CDCl3
H3PO4 external
(MeO)3PO internal
(NH4)2SO4 in D2O (sat.)
0.1 M NaCl in D2O
0.1 M NaCl in D2O

2.79E+00
3.59E03
3.34E02

0.1 M KCl in D2O

0.1 M KCl in D2O
0.1 M KCl in D2O

5.10E02
1.78E+03
9.18E01
1.20E+00
8.18E01
2.25E+03
5.07E01

0.1 M CaCl2 in D2O

0.06 M Sc(NO3)3 in D2O
TiCl4 neat + 10% C6D12
TiCl4 neat + 10% C6D12
VOCl3 + 5% C6D6
VOCl3 + 5% C6D6
K2CrO4 in D2O (sat.)

1.05E+03
4.25E03

0.82 m KMnO4 in D2O

Fe(CO)5 + 20% C6D6

1.64E+03

0.56 m K3[Co(CN)6] in D2O

2.40E01
3.82E+02
2.08E+02
6.92E01
2.46E+02
3.35E+02
6.44E01
1.49E+02
3.15E+00

Ni(CO)4 + 5% C6D6
[Cu(CH3CN)4[ClO4] in CH3CN (sat.) + 5% C6D6
[Cu(CH3CN)4[ClO4] in CH3CN (sat.) + 5% C6D6
Zn(NO3)3 in D2O (sat.)
1.1 m Ga(NO3)3 in D2O
1.1 m Ga(NO3)3 in D2O
Me4Ge + 5% C6D6
0.5 M NaAsF6 in CD3CN
Me2Se + 5% C6D6

1.22E+03
2.16E+00
3.91E+02

Measured.
NMR Freq.
(rel. 1H ref.)
[MHz]

100.000000
15.350609
106.663974
076.178976
014.716086
038.863797
014.051813
010.743658
032.083974
025.145020
025.144953
007.226317
010.136767
010.132767
013.556457
094.094011
007.894296
026.451900
006.121635

026.056859
019.867187
040.480742
040.480864
007.676000
009.797909
008.155725

004.666373
005.802018
002.561305

006.730029
024.291747
005.637534
005.639037
009.970309
026.302948
005.652496

024.789218
003.237778

023.727074

008.936051
026.515473
028.403693
006.256803
024.001354
030.496704
003.488315
017.122614
019.071513

Z
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71

A
79
79
81
83
85
87
87
89
91
93
95
97
99
99
99
101
103
105
107
109
111
113
113
115
115
117
119
121
123
125
123
125
127
129
129
131
133
135
137
137
138
139
139
141
141
143
145
145
147
149
151
153
155
157
159
161
163
163
165
166
167
169
169
171
171
173
175

Sym

Name

Se
Br
Br
Kr
Rb
Rb
Sr
Y
Zr
Nb
Mo
Mo
Mo
Tc
Ru
Ru
Rh
Pd
Ag
Ag
Cd
Cd
In
In
Sn
Sn
Sn
Sb
Sb
Sb
Te
Te
I
I
Xe
Xe
Cs
Ba
Ba
La
La
La
Ce
Ce
Pr
Nd
Nd
Pm
Sm
Sm
Eu
Eu
Gd
Gd
Tb
Dy
Dy
Ho
Ho
Ho
Er
Er
Tm
Tm
Yb
Yb
Lu

Selenium (2.95E5 y)
Bromine
Bromine
Krypton
Rubidium
Rubidium (4.81E10 y)
Strontium
Yttrium
Zirconium
Niobium
Molybdenum
Molybdenum
Molybdenum (65.924 h)
Technetium (2.1E5 y)
Ruthenium
Ruthenium
Rhodium
Palladium
Silver, Argentum
Silver
Cadmium
Cadmium (7.7E15 y)
Indium
Indium (4.41E14 y)
Tin
Tin
Tin (Stannum)
Antimony (Stibium)
Antimony
Antimony (2.7586 y)
Tellurium (9.2E16 y)
Tellurium
Iodine
Iodine (1.57E7 y)
Xenon
Xenon
C(a)esium
Barium
Barium
Lanthanum (6E4 y)
Lanthanum (1.05E11 y)
Lanthanum
Cerium (137.64 d)
Cerium (32.508 d)
Praeseodymium
Neodymium
Neodymium
Promethium (17.7 y)
Samarium (1.06E11 y)
Samarium
Europium
Europium
Gadolinium
Gadolinium
Terbium
Dysprosium
Dysprosium
Holmium (4570 y)
Holmium
Holmium (1200 y)
Erbium
Erbium (9.40 d)
Thulium
Thulium (1.92 y)
Ytterbium
Ytterbium
Lutetium

NA (%)

z / N

7/2
-1.018000000
3/2 50.690000- 2.106400000
3/2 49.310000- 2.270562000
9/2
011.500
-0.9706690
5/2
72.17
-1.3533515
3/2
27.83
-2.7518180
9/2
07.00
-1.0936030
1/2
100.000
-0.1374154
5/2
11.22
-1.3036200
9/2
100000.
-6.1705000
5/2
15.90
-0.9142000
5/2
09.56
-0.9335000
1/2
-0.3750000
9/2
-5.6847000
5/2
12.76
-0.6410000
5/2
17.06
-0.7160000
1/2
100000.
-0.0884000
5/2
22.33
-0.6420000
1/2
051.839
-0.1136797
1/2
048.161
-0.1306900
1/2
12.80
-0.5948861
1/2
12.22
-0.6223009
9/2
04.29
-5.5289000
9/2
95.71
-5.5408000
1/2
00.34
-0.9188300
1/2
07.68
-1.0010400
1/2
08.59
-1.0472800
5/2
57.21
-3.3634000
7/2
42.79
-2.5498000
7/2
-2.6300000
1/2
00.89
-0.7369478
1/2
07.07
-0.8885051
5/2
100
-2.8132700
7/2
-2.6210000
1/2
0026.4006
-0.7779760
3/2
0021.2324
-0.6918620
7/2
100000.
-2.5820250
3/2
006.592
-0.8386270
3/2
011.232
-0.9373400
7/2
-2.6950000
5
000.090
-3.7136460
7/2
099.910
-2.7830455
3/2
-1.0600000
7/2
-1.0900000
5/2
100000.
-4.2754000
7/2
12.20
-1.0650000
7/2
8.3
-0.6560000
5/2
-3.8000000
7/2
14.99
-0.8148000
7/2
13.82
-0.6717000
5/2
47.81
-3.4717000
5/2
52.19
-1.5324000
3/2
14.80
-0.2572000
3/2
15.65
-0.3373000
3/2
100000.
-2.0140000
5/2
018.889
-0.4800000
5/2
024.896
-0.6730000
7/2
-4.2300000
7/2
100000.
-4.1320000
7
-3.6000000
7/2
022.869
-0.5639000
1/2
-0.4850000
1/2
100000.
-0.2310000
1/2
-0.2280000
1/2
14.28
-0.4936700
5/2
16.13
-0.6798900
7/2
97.41
-2.2320000

Q [fm2 ]

[107 rad s-1 T-1]

-800000. s0
-30.5000 s0
-25.4000 s0
-25.9 s000.
-27.6 000.s
-13.3500. s
-33.5 000.s

-1.393000
-6.725619
-7.249779
-1.033097
--2.5927059
-8.786403
-1.163938
-1.316279
-2.497430
-6.567400
-1.751400
-1.788400
-3.590000
-6.050300
-1.228000
-1.372000
-0.846770
-1.230000
-1.088918
-1.251900
-5.698315
-5.960917
-5.884500
-5.897200
-8.801300
-9.588800
-10.0317000
-6.443500
-3.489200
-3.600000
-7.059101
-8.510843
-5.389570
-3.586600
-7.452100
-2.209077
-3.533256
-2.677690
-2.992870
-3.688000
-3.557240
-3.808333
-3.380000
-1.490000
-8.190700
-1.457400
-0.898000
-7.300000
-1.115000
-0.919200
-6.651000
-2.935700
-0.821200
-1.077000
-6.431000
-0.920000
-1.289000
-5.790000
-5.654000
-2.460000
-0.771600
-4.646000
-2.210000
-2.180000
-4.728800
-1.302510
-3.054700

-17.6 000.s
-32 .s000.0
-2.2 00.s
-25.5 000.s
-12.9 000.s
-7.9 00.s
-45.7 000.s
-66 .0000.s

-79.9 s000.
-81 000.

-36
-49

0000.
0000.

-71 0.000.s
-48 s.0000.
-11.4 s000.
-0.343 .s
-16.0 .00
-24.5 000.
-26 0.000.
-45
00.
-20
000.
-5.89 s0.
-63 00.00.
-33 0000.
-21 0.000.s
-25.9 000.s
-7.5 00.s
-90.3 000.
-241 s0.0000.
-127 00000.
-135 0.000.
-143.2
-251 0.0000.s
-265 s.00000.
-360 00000.
-358
00.
-340 s.00000.
-357 00000.

-280
-349

0000.
0000.

11

NMR Properties of Selected Isotopes

A
79
79
81
83
85
87
87
89
91
93
95
97
99
99
99
101
103
105
107
109
111
113
113
115
115
117
119
121
123
125
123
125
127
129
129
131
133
135
137
137
138
139
139
141
141
143
145
145
147
149
151
153
155
157
159
161
163
163
165
166
167
169
169
171
171
173
175

12

Sym
Se
Br
Br
Kr
Rb
Rb
Sr
Y
Zr
Nb
Mo
Mo
Mo
Tc
Ru
Ru
Rh
Pd
Ag
Ag
Cd
Cd
In
In
Sn
Sn
Sn
Sb
Sb
Sb
Te
Te
I
I
Xe
Xe
Cs
Ba
Ba
La
La
La
Ce
Ce
Pr
Nd
Nd
Pm
Sm
Sm
Eu
Eu
Gd
Gd
Tb
Dy
Dy
Ho
Ho
Ho
Er
Er
Tm
Tm
Yb
Yb
Lu

o [MHz]
05.2072
25.1404
27.0997
03.8617
09.6916
32.8436
04.3508
04.9203
09.3354
24.5488
06.5467
06.6849
13.4272
22.6161
04.5903
05.1274
03.1652
04.5975
04.0704
04.6795
21.3003
22.2820
21.9963
22.0436
32.8994
35.8430
37.4986
24.0858
13.0425
13.4527
26.3870
31.8136
20.1462
13.4067
27.8560
08.2575
13.2073
10.0092
11.1874
13.7852
13.2970
14.2356
12.6514
05.5755
30.6168
05.4476
03.3555
27.2124
04.1678
03.4358
24.8614
10.9737
03.0697
04.0258
24.0376
03.4374
04.8195
21.6369
21.1356
09.2072
02.8842
17.3658
08.2711
08.1637
17.6762
04.8688
11.4185

RM(H)
2.97E03
7.94E02
9.95E02
1.90E03
1.06E02
1.77E01
2.72E03
1.19E04
9.49E03
4.88E01
3.27E03
3.49E03
2.42E03
3.82E01
1.13E03
1.57E03
3.17E05
1.13E03
6.74E05
1.02E04
9.66E03
1.11E02
3.51E01
3.53E01
3.56E02
4.60E02
5.27E02
1.63E01
4.66E02
5.11E02
1.84E02
3.22E02
9.54E02
5.06E02
2.16E02
2.82E03
4.84E02
5.01E03
7.00E03
5.50E02
9.40E02
6.06E02
1.01E02
3.64E03
3.35E01
3.39E03
7.93E04
2.35E01
1.52E03
8.52E04
1.79E01
1.54E02
1.45E04
3.26E04
6.94E02
4.74E04
1.31E03
2.13E01
1.98E01
5.83E02
5.04E04
5.24E03
5.66E04
5.44E04
5.52E03
1.35E03
3.13E02

RNA(C)

Reference

2.37E+02
2.88E+02
1.28E+00
4.50E+01
2.90E+02
1.12E+00
7.00E01
6.26E+00
2.87E+03
3.06E+00
1.96E+00

0.01 M NaBr in D2O

0.01 M NaBr in D2O
Kr gas
0.01 M RbCl in D2O
0.01 M RbCl in D2O
0.5 M SrCl2 in D2O
Y(NO3)3 in H2O/D2O
Zr(C5H5)2Cl2 in CH2Cl2 (sat.) + 5% C6D6
K[NbCl6] in CH3CN / CD3CN (sat.)
2 M Na2MoO4 in D2O
2 M Na2MoO4 in D2O

8.46E01
1.58E+00
1.86E01
1.49E+00
2.05E01
2.90E01
7.27E+00
7.94E+00
8.85E+01
1.99E+03
7.11E01
2.08E+01
2.66E+01
5.48E+02
1.17E+02

NH4TcO4 in H2O / D2O

0.3 M K4[Ru(CN)6] in D2O
0.3 M K4[Ru(CN)6] in D2O
Rh(acac)3 in CDCl3 (sat.)
K2PdCl6 in D2O (sat.)
AgNO3 in D2O (sat.)
AgNO3 in D2O (sat.)
Me2Cd neat liq.
Me2Cd neat liq.
0.1 M In(NO3)3 in D2O + 0.5 M DNO3
0.1 M In(NO3)3 in D2O + 0.5 M DNO3
Me4Sn + 5% C6D6
Me4Sn + 5% C6D6
Me4Sn + 5% C6D6
KSbCl6 in CH3CN / CD3CN (sat.)
KSbCl6 in CH3CN / CD3CN (sat.)

9.61E01
1.34E+01
5.60E+02

Me2Te + 5% C6D6
Me2Te + 5% C6D6
0.01 M KI in D2O

3.35E+01
3.51E+00
2.84E+02
1.94E+00
4.62E+00

XeOF4 neat liq.

XeOF4 neat liq.
0.1 M CsNO3 in D2O
0.5 M BaCl2 in D2O
0.5 M BaCl2 in D2O

4.97E01
3.56E+02

LaCl3 in D2O / H2O

0.01 M LaCl3 in D2O

1.97E+03
2.43E+00
3.87E01
1.34E+00
6.92E01
5.04E+02
4.73E+01
1.26E01
3.00E01
4.08E+02
5.26E01
1.91E+00
1.16E+03
(+6 keV excited state)
6.77E01
3.32E+00
4.63E+00
1.28E+00
1.79E+02

0.171 M Yb(-C5Me5)2 (THF)2 in THF

NMR Properties of Selected Isotopes

[MHz]

25.053980
27.006518
03.847600
09.654943
32.720454
04.333822
04.900198
09.296298
24.476170
06.516926
06.653695

22.508326
04.605151
05.161369
03.186447
04.576100
04.047819
04.653533
21.215480
22.193175
21.865755
21.912629
32.718749
35.632259
37.290632
23.930577
12.959217

26.169742
31.549769
20.007486

27.810186
08.243921
13.116142
09.934457
11.112928

13.194300
14.125641






















17.499306

Z
72
73
74
75
76
77
78
79
80
81
82
83
84
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100

Sym

Name

176
177
179
179
180
181
183
185
187
187
189
191
193
195
197
199
201
203
205
205
207
209
209
211
212
225
227
229
231
233
235
238
237
239
241
241
243
243
245
247
247
249
251
252
253
253
257

Lu
Hf
Hf
Ta
Ta
Ta
W
Re
Re
Os
Os
Ir
Ir
Pt
Au
Hg
Hg
Tl
Tl
Pb
Pb
Bi
Po
Rn
Fr
Ra
Ac
Th
Pa
U
U
U
Np
Pu
Pu
Am
Am
Cm
Cm
Cm
Bk
Bk
Cf
Es
Es
Fm
Fm

Lutetium (3.78E10 y)
Hafnium
Hafnium
Tantalum (1.82 y)
Tantalum (1.2E15 y)
Tantalum
Tungsten (Wolfram)
Rhenium
Rhenium (4.35E10 y)
Osmium
Osmium
Iridium
Iridium
Platinum
Gold, Aurum
Mercury, Hydrargyrum
Mercury
Thallium
Thallium
Lead (1.73E7 y)
Lead (Plumbum)
Bismuth
Polonium (102 y)
Radon (14.6 h)
Francium (19.3 m)
Radium (14.9 d)
Actinium (21.77 y)
Thorium (7.34E3 y)
Protactinium (3.25E4 y)
Uranium (1.592E5 y)
Uranium (7.04E8 y)
Uranium (4.468E9 y)
Neptunium (2.14E6 y)
Plutonium (2.410E4 y)
Plutonium (14.4 y)
Americium (432.7 y)
Americium (7.37E3 y)
Curium (29.1 y)
Curium (8.48E3 y)
Curium (1.56E7 y)
Berkelium (1.4E2 y)
Berkelium (320 d)
Californium (9.0E2 y)
Einsteinium (472 d)
Einsteinium (20.47 d)
Fermium (3.0 d)
Fermium (100.5 d)

NA (%)

z / N

Q [fm2 ]

[107 rad s-1 T-1]

7
7/2
9/2
7/2
9
7/2
1/2
5/2
5/2
1/2
3/2
3/2
3/2
1/2
3/2
1/2
3/2
1/2
1/2
5/2
1/2
9/2
1/2
1/2
5
1/2
3/2
5/2
3/2
5/2
7/2
0
5/2
1/2
5/2
5/2
5/2
5/2
7/2
9/2
(3/2)
7/2
1/2
(5)
7/2
(1/2)
(9/2)

02.59
18.60
13.62

-3.16900000
-0.79350000
-0.64100000
-2.28900000
-4.82500000
-2.37050000
-0.11778476
-3.18710000
-3.21970000
-0.06465189
-0.65993300
-0.15070000
-0.16370000
-0.60952000
-0.14815800
-0.50588550
-0.56022600
-1.62225790
-1.63821460
-0.71170000
-0.58219000
-4.11030000
-0.68000000
-0.60100000
-4.62000000
-0.73400000
-1.10000000
-0.46000000
-2.01000000
-0.59000000
-0.38000000

-4970.00
-3370.00.
-3790.00
3370.00
4950.00
317 0.

0-2.168000
0-1.085800
0-0.682000
0-3.132000
0-2.568000
0-3.243800
00-1.1282407
0-6.105700
0-6.168200
0-00.6192897
0-2.107130
0-0.481200
0-0.522700
0-5.838500
0-0.473060
0-4.845793
0-1.788770
-15.539339
-15.692186
0-1.363500
0-5.576700
0-4.374700
0-6.510000
0-5.760000
0-4.430000
0-7.030000
0-3.500000
0-0.880000
0-6.420000
0-1.130000
0-0.520000

0-6.020000
-01.940000
0-1.300000
0-3.030000
0-2.870000
0-0.790000
0-0.680000
0-0.390000

000.012
099.988
14.31
37.40
62.60
01.96
16.15
37.30
62.70
033.832
100000.
16.87
13.18
29.52
70.48
22.10
100000.

100000.
0000.7204
099.274

-3.14000000
-0.20300000
-0.68000000
-1.58000000
-1.50000000
-0.41000000
-0.5000000v
-0.37000000
no data
-2.0000000v
no data
no data
-4.10000000
no data
no data

218
207

0.
0.

85.60
81.60
75.10
54.70
38.60
23
-51.6
-10 0
170000
430000
-172000.
366.3
493.6
1390000..
386.6
560000
314000
286000

0-2.700000
670 0.

-05.610000

This Table (updated Oct. 2009) was assembled and calculated by W.E. Hull using information
from the following sources:
De Laeter et al. Pure Appl Chem 75 (2003) 683-800. (isotope abundances)
Harris RK, et al. Pure Appl Chem 73 (2001) 1795-1818 and 80 (2008) 59-84. (shift references)
Mills I, et al. Quantities, Units and Symbols in Physical Chemistry (IUPAC recommendations
1993, corrections 1995). Blackwell Scientific (1993, 1995).
Pyykk P. Spectroscopic nuclear quadrupole moments. Mol. Phys. 99 (2001) 1617-1629.
13

NMR Properties of Selected Isotopes

A

Sym

176
177
179
179
180
181
183
185
187
187
189
191
193
195
197
199
201
203
205
205
207
209
209
211
212
225
227
229
231
233
235
238
237
239
241
241
243
243
245
247

Lu
Hf
Hf
Ta
Ta
Ta
W
Re
Re
Os
Os
Ir
Ir
Pt
Au
Hg
Hg
Tl
Tl
Pb
Pb
Bi
Po
Rn
Fr
Ra
Ac
Th
Pa
U
U
U
Np
Pu
Pu
Am
Am
Cm
Cm
Cm

249 Bk
253 Es

o [MHz]

[MHz]

RM(H)

RNA(C)

08.1049
04.0588
02.5502
11.7085
09.5979
12.1254
04.2174
22.8233
23.0568
02.3149
07.8765
01.7986
01.9538
21.8243
01.7683
18.1136
06.6864
58.0862
58.6575
05.0966
20.8458
16.3525
24.3479
21.5193
16.5423
26.2814
13.1288
03.2941
23.9899
04.2251
01.9437

3.98E02
1.40E03
5.47E04
3.37E02
1.06E01
3.74E02
7.50E05
1.39E01
1.43E01
1.24E05
2.44E03
2.91E05
3.73E05
1.04E02
2.76E05
5.94E03
1.49E03
1.96E01
2.02E01
1.54E03
9.06E03
1.44E01
1.44E02
9.97E03
1.81E01
1.82E02
1.13E02
4.17E04
6.90E02
8.80E04
1.54E04

6.05E+00
1.53E+00
4.38E01

22.4860
07.2686
04.8696
11.3146
10.7417
02.9361
02.5576
01.4720

1.33E01
3.84E04
1.35E03
1.69E02
1.45E02
2.95E04
3.51E04
1.05E04

11.989600
04.166387
22.524600
22.751600
02.282331
07.765400


21.496784

17.910822
06.611583
57.123200
57.683838

20.920599
16.069288








01.841400

10.2302

2.25E02

20.9719

Reference

NMR Tables

7.48E02
2.20E+02
6.31E02
3.05E+02
5.26E+02
1.43E03
2.32E+00
6.38E02
1.37E01
2.07E+01
1.62E01
5.89E+00
1.16E+00
3.40E+02
8.36E+02

(+77 keV excited state)

KTaCl6 in CH3CN (sat.)
1 M Na2WO4 in D2O
0.1 M KReO4 in D2O
0.1 M KReO4 in D2O
0.98 M OsO4 in CCl4
0.98 M OsO4 in CCl4

1.18E+01
8.48E+02

Me4Pb + 5% C6D6
Bi(NO3)2 sat. in conc. HNO3 + 50% D2O

1.2 M Na2PtCl6 in D2O

Me2Hg neat liq. (toxic!)
Me2Hg neat liq. (toxic!)
Tl(NO3)3
Tl(NO3)3

4.06E+02
6.53E03

UF6 + 10% C6D6

1.94E01

Stone NJ. Table of Nuclear Magnetic Dipole and Electric Quadrupole Moments (2001)
[http://www.nndc.bnl.gov/nndc/stone_moments/nuclear-moments.pdf].
LBNL Isotopes Project Nuclear Data Dissemination Home Page. Table of Nuclear Moments
[http://ie.lbl.gov/toipdf/mometbl.pdf].
NUDAT 2 half-life data: http://www.nndc.bnl.gov/

14

Properties of Selected Deuterated Solvents for NMR

Solvent

Formula

MWave Density

[d420 ]

MP

BP

RI

Dielec.

[C]

[C]

[nD20]

[]

H shift J(HD)
(Mult.)

[ppm] [Hz]

C Shift J(CD) H2O/

(Mult.)

HDO

Shift
[ppm]
[Hz] [ppm]

13

Acetic Acid-d4

C2D4O2

64.08

1.119

15.9

115.5

1.368

6.1

11.65
2.04 (5)

2.2

178.99
20 (7)

20

11.5

Acetone-d6

C3D6O

64.12

0.872

93.8

55.5

1.3554

20.7

2.05 (5)

2.2

29.92 (7)
206.68 (13)

19.4 2.84/
0.9 2.81

Acetonitrile-d3

C2D3N

44.07

0.844

46

80.7

1.3406

37.5

1.94 (5)

2.5

1.39 (7)
118.69

21 2.12

Benzene-d6

C6D6

84.15

0.950

6.8

79.1

1.4986

2.3

7.16

128.39 (3)

24.3 0.4

Chloroform-d1

CDCl3

120.38

1.500

64.1

60.9

1.4445

4.8

7.24

77.23 (3)

32 1.55

Cyclohexane-d12

C6D12O

96.24

0.890

78

1.38

26.43 (5)

19 0.80

Deuterium oxide

D2O

20.03

1.107

3.8

101.4

1.328

78.5

4.81

1,2-Dichloroethane-d4

C2D4Cl2

102.99

1.307

35

83

1.443

3.72 (5)

Dichloromethane-d2

CD2Cl2

86.95

1.362

97

39.5

1.362

5.32 (3)

Diethylether-d10

C4D10O

84.19

0.78

116.3

34.6

Diethylene glycol
dimethyl ether-d14
(diglyme-d14)

C6D14O3

148.26

0.95

68

1,2-Dimethoxyethane-d10 C4D10O2
(glyme-d10)

100.18

0.86

N,N-Dimethylformamide-d7

C3D7NO

80.14

Dimethyl sulfoxide-d6

C2D6OS

1,4-Dioxane-d6
Ethanol-d6

Methanol-d4

43.6 (5)

23.5

54 (5)

27.2 1.52

3.34 (m)
1.07 (m)

65.3 (5)
14.5 (7)

21
19

162

3.49 (br)
3.40 (br)
3.22 (5)

1.5

70.7 (5)
70 (5)
57.7 (7)

21
21
21

58

83

3.40 (m)
3.22 (5)

1.6

71.7 (5)
57.8 (7)

21
21

1.04

60

153

1.428

36.7

8.03
2.92 (5)
2.75 (5)

1.9
1.9

163.15 (3)
34.89 (7)
29.76 (7)

29.4 3.45
21.0
21.1

84.17

1.190

20.2

190

1.4758

46.7

2.50 (5)

1.9

39.51 (7)

21.0 3.3

C4D8O2

96.16

1.129

12

99

1.4198

2.2

3.53 (m)

C2D6O

52.11

0.888

114.5

78

1.358

24.5

5.29
3.56
1.11 (m)

CD4O

36.07

0.89

99

65

1.3256

32.7

4.87
3.31 (5)

Methyl cyclohexane-d14 C7D14

1.1

1.7

66.66 (5)

21.9 2.4

56.96 (5)
17.31 (7)

5.2
22
19

49.15 (7)

4.86
21.4

112.27

0.77

126

101

1.4189

Nitrobenzene-d5

C6D5NO2

128.14

1.253

211

1.5498

8.11 (br)
7.67 (br)
7.50 (br)

148.6
134.8 (3)
129.5 (3)
123.5 (3)

2.42
24.5
25
26

Nitromethane-d3

CD3NO2

64.06

1.19

26

100

1.3795

4.33 (5)

62.8 (7)

22 2.2

2-Propanol-d8

C3D8O

68.15

0.786

89.5

82.4

1.3728

5.12
3.89 (br)
1.10 (br)

62.9 (3)
24.2 (7)

21.5
19

Pyridine-d5

C5D5N

84.13

1.02

41

114

1.5079

8.74
7.58
7.22

150.35 (3)
135.91 (3)
123.87 (3)

27.5 4.97
24.5
25

Tetrachloroethane-d2

C2D2Cl4

169.86

1.7

43

146

1.493

5.91 (5)

74.2 (5)

1.5

Tetrahydrofuran-d8

C4D8O

80.16

0.99

108

64

1.4035

3.58
1.73

67.57 (5)
25.37 (5)

22.2 2.42
20.2

12.4

7.6

15

NMR Tables
Solvent

Formula

NMR Tables

MWave Density

MP

BP

RI

[d420]

[C]

[C]

[nD20]

[]
2.4

Toluene-d8

C7D8

100.19

0.94

85

109

1.4932

2,2,2-Trifluoroacetic
Acid-d1

C2DF3O2

115.03

1.50

15

71

1.30

87.06

1.42

44

77

1.30

2,2,2-Trifluoroethanol-d3 C2D3F3

Dielec.

H shift J(HD)
(Mult.)

[ppm] [Hz]

C Shift J(CD) H2O/

(Mult.)

HDO

Shift
[ppm]
[Hz] [ppm]

7.09 (m)
7.00
6.98 (m)
2.09 (5)

13

137.86
129.24 (3)
128.33 (3)
125.49 (3)
20.4 (7)

0.45
23
24
24
19

11.50

164.2 (4)
116.6 (4)

5.02
3.88 (4x3) 2 (9)

126.3 (4)
61.5 (4x5)

5
22

2.3

Chemical Shifts of Residual Protons in Common Deuterated Solvents

11.5

This Table summarizes the physical properties of deuterated solvents and the chem. shifts (rel. to TMS) and deuterium couplings for the solvent signals
and the approximate shifts for residual water (last column).

MRI Tables
Abbreviations and Acronyms Used in Magnetic Resonance Imaging
Method

Description

Equivalent acronyms

SINGLEPULSE

Basic pulse-and-acquire spectroscopy

FID

NSPECT

Non-localized spectroscopy with NOE and decoupling options

FID

CSI

Chemical shift imaging with optional PRESS localization

PRESS

Localized MRS with double spin echo

STEAM

Localized MRS with stimulated echo (for short TE)

ISIS

Localized MRS with inversion-based voxel definition

OSIRIS

DtiEpi

Diffusion tensor imaging with EPI (SE and STE)

PGSE-EPI

DtiStandard

Diffusion tensor imaging with 2DFT (SE and STE)

PGSE

EPI

Echo-Planar Imaging (GE and SE), single-shot or interleaved,

with navigator-based phase stabilization and automatic ghost correction

FAIR_EPI

Pulsed arterial spin labelling-based perfusion imaging with EPI

FC2D_ANGIO

Time-of-flight angiography flow-compensated

FL2D_ANGIO

Time-of-flight angiography w/o flow-comp. (short TE)

FISP

Fast gradient echo with steady state signal selection (FID, echo or fully
balanced), and optional inversion recovery for T1 mapping.

FLASH, FAST, FISP, PSIF, CE-FAST,

SSFP, GRASS, TrueFISP

FLASH

Gradient echo

FISP, GRASS, FAST

GEFC

Gradient echo with flow compensation

MDEFT

T1-weghted hi-res imaging with inversion-recovery preparation

MGE

Multiple gradient echo

MSME

Multiple spin echo including T2 mapping

RARE

Fast spin echo based on CPMG sequence

RAREVTR

RARE with variable TR for simultaneous T1&T2 mapping

RAREst

Fast spin echo for short TE using slew-rate-optimized gradients

FLOW_MAP

Quantitative flow mapping and PC-angio

UTE

Ultra-short TE radial scan

FieldMap

Quantitative B0 mapping, part of the MAPSHIM tool for localized

high-order shimming

SPIRAL

Fast MRI with spiral k-space scan

IntraGate-FLASH

Cardiac and respiration-cine with retrospective (trigger-free) gating

16

H Chemical Shifts in Organic Compounds

TOF-angio

MPRAGE

FSE, TSE
HASTE

17

NMR Tables
C Chemical Shifts in Organic Compounds*

13

* Relative to internal tetramethylsilane.

NMR Tables
O Chemical Shifts*

17

* Relative to external standard H2O

N Chemical Shifts in Organic Compounds*

15
11

B Chemical Shifts*

Ar-NO

* Relative to external standard BF3OEt2

18

S-NO

* Relative to external liquid ammonia at 25C. Data taken from: G. C. Levy and R. L. Lichter: "Nitrogen-15 Nuclear Magnetic Resonance
Spectroscopy", J. Wiley, 1979.

19

NMR Tables
Al Chemical Shifts*

27

NMR Tables
Some Representative 19F Chemical Shifts Referenced to CFCI3
d / ppm

d / ppm
-271.9

CFBr3

EtF

-213

CF2Br2

CF2H2

-1436

CFH2Ph

CF3R

-60 to -70

CF2Cl2

AsF5

-66

BF3

-131

MeF

* Relative to Al(H2O)3+6.

Si Chemical Shifts*

29

7.4

d / ppm
FCH=CH2

-114

F2C=CH2

-81.3

-207

F2C=CF2

-135

-8

C6F6

-163

[AsF6]

-69.5

[BeF4]

-163

CIF3

116; -4

CIF5

247; 412

IF7

170

MoF6

-278

ReF7

345

SeF6

55

[SbF6]

-109

SbF5

-108

[SiF6]2-

-127

TeF6

-57

WF6

166

XeF2

258

XeF4

438

XeF6

550

Some Representative
31
P Chemical Shifts
Referenced to 85 % H3PO4

(a) Phosphorus (III) compounds

d / ppm
PMe3

-62

PEt3
P(n-Pr)3
P(i-Pr)3
P(n-Bu)3

d / ppm
PMeF2

245

-20

PMeH2

-163.5

-33

PMeCl2

192

-19.4

PMeBr2

184

-32.5

PMe2F

186

P(i-Bu)3

-45.3

PMe2H

-99

P(s-Bu)3

7.9

PMe2Cl

96.5

PMe2Br

90.5

P(t-Bu)3

63

(b) Phosphorus (V) compounds

d / ppm
Me3PO

36.2

Et3PO
[ME4P]+

Me3PS

59.1

48.3

Et3PS

54.5

24.4

[Et4P]+

40.1

[PO4]

6.0

[PS4]

87
-145

* Relative to Si(CH3)4.

20

d / ppm

PF5

-80.3

[PF6]

PCl5

-80

[PCl4]+

86

MePF4

-29.9

[PCl6]

-295

Me3PF2

-158

Me2PF3

8.0

21

NMR Tables

NMR Tables

Chemical Shift Ranges and Standards for Selected Nuclei

Nucleus
H
Li
117
Li
111
B
113
C
115
N
117
O
119
F
123
Na
127
Al
129
Si
131
P

Spin
1/2
1
3/2
3/2
1/2
1/2
5/2
1/2
3/2
5/2
1/2
1/2

111

116

Chemical
Shift Range [ppm]
1112 to -1
1115 to -10
1115 to -10
1100 to -120
1240 to -10
1200 to -500
1400 to -100
1100 to -300
1110 to -60
1200 to -200
1100 to -400
1230 to -200

Standard

Nucleus

SiMe4
1M LiCl in H2O
1M LiCl in H2O
BF3 OEt2
SiMe4
MeNO2
H 2O
CFCl3
1M NaCl in H2O
[Al(H2O)6]3+
SiMe4
H3PO4

H, 1H Coupling Constants in Selected Organic Molecules

Spin

Ca
V
167
Zn
177
Se
93NB
199
Ru
119
Sn
121
Sb
129
Xe
133
Cs
195
Pt
199
Hg

Chemical
Shift Range [ppm]
1140 to -40
1110 to -2000
1100 to -2700
1600 to -1000
1110 to -2000
3000 to -3000
5000 to -3000
1000 to -2700
2000 to -6000
1300 to -300
9000 to -6000
1500 to -3000

7/2
7/2
5/2
1/2
9/2
3/2
1/2
5/2
1/2
7/2
1/2
1/2

43

151

Standard

CaCl2
VOCl3
ZnClO4
SeMe2
K[NbCl6]
RuO3/CCl4
SnMe4
Et4NSbCl6
XeOF4
CsBr
Na2PtCl6
HgMe2

X
C C

X
H

Jcis

11.6

Jtrans

19.1

H3C-CH2-X

2.5

8.90
8.0

Li

19.3

23.9

7.1

Si(C2H5)3

COOH

10.2

17.2

1.7

7.5

CN

11.75

17.92

0.91

C6H5

7.62

C6H5

11.48

18.59

1.08

CN

7.60

CH3

10.02

16.81

2.08

7.45

OCH3

7.0

14.1

-2.0

Br

7.33

Cl

1.3

14.6

-1.4

CH3

7.26

Br

7.1

15.2

-1.8

Cl

7.23

4.65

12.75

-3.2

N(C2H5)2

7.13

OC2H5

6.97

O(C2H5)2

4.7

Some Important Silylated Compounds Used as 1H Shift References

Chemical formula
Abbre-

viation

Name

Mole-
cular
weigth

H1

Boiling or
melting
point (C)

d 1H ppm
rel. TMS

H2

H4

Li

J(1,2)

J(1,3)

J(2,4)

J(3,5)

J(2,5)

J(2,3)

8.97

5.58

8.97

8.97

5.58

-4.34

Cl

7.01

3.58

10.26

10.58

7.14

-6.01

Br

7.13

3.80

10.16

10.45

7.01

-6.12

7.51

4.37

9.89

9.97

6.63

-5.94

Tetramethylsilane

(CH3)4Si

TMS 88.2

BP = 26.3

Hexamethyldisilane

(CH3)3SiSi(CH3)3

HMDS

146.4

BP = 112.3

0.037

NH2

6.63

3.55

9.65

9.89

6.18

-4.29

Hexamethyldisiloxane

(CH3)3SiOSi(CH3)3

HMDSO

162.4

BP = 100

0.055

CN

8.43

5.12

9.18

9.49

7.08

-4.72

Hexamethyldisilazane

(CH3)3SiNHSi(CH3)3

HMDSA

161.4

BP = 125

0.042

COOH

8.04

4.57

9.26

9.66

7.14

-4.00

COCl

7.88

4.43

9.19

9.99

7.59

-4.46

COCH3

7.96

4.55

8.76

9.60

6.94

-3.41

3-(trimethylsilyl)propane sulfonic
acid soduim salt

TSPSA
(CH3)3Si(CH2)3SO3Na

4,4-dimethyl-4-silapentane sodium
sulfonate

3-(trimethylsilyl)propionic acid
sodium salt

3-(trimethylsilyl) 2,2,3,3-tetradeuteropropionic acid sodium salt

MP = 200

0.015

168.2

DSC

(CH3)3Si(CD2)2COONa

TSP-d4

MP > 300

0.000

0.000

Octamethylcyclotetrasiloxane

OCTS
296.8
(CH3)2Si[OSi(CH3)2]3O

BP = 175
MP = 16.8

0.085

1,1,3,3,5,5-hexakis-(trideuteromethyl)-1,3,5-trisilacyclohexane

(CD3)2SiCH2Si(CD3)2

CH2Si(CD3)2CH2

CS-d18

[(CH3)3Si]4C

TTSM

216.6
304.8

BP = 208

NOEa*

0.53

1.24

1.56

1.99

4.93

2.52

15.41

15.80

10.68

1.33

11.86

INEPT

1.06

2.47

3.12

3.98

9.86

5.03

30.82

31.59

21.37

2.67

23.71

11

13

15

Si

29

Fe

57

103

Rh

Ag

109

Sn

119

J(1,5)

J(2,3)

J(2,4)
1.37

Li

6.73

1.54

0.77

0.74

1.42

1.29

CH3

7.64

1.25

0.60

1.87

7.52

1.51a

COOCH3

7.86

1.35

0.63

1.79

7.49

1.31

7.93

1.14

0.47

1.88

7.47

1.75

Br

8.05

1.12

0.46

2.1

7.44

1.78

Cl

8.05

1.13

0.48

2.27

7.51

1.72

NH2

8.02

1.11

0.47

2.53

7.39

1.60

a 4

N(CH3)2

8.40

1.01

0.43

2.76

7.29

1.76

N(CH3)3

8.55

0.92

0.48

3.05

7.46

1.69

NO2

8.36

1.18

0.55

2.40

7.47

1.48

OH

8.17

1.09

0.49

2.71

7.40

1.74

OCH3

8.30

1.03

0.44

2.94

7.36

1.76

8.36

1.07

0.43

2.74

7.47

1.82b

J(1, F) 8.91
4
J(2, F) 5.69
5
J(3, F) 0.22

31

7.54

b 3

J(1,4)

1.37

J(1, CH3) -0.75

J(2, CH3) 0.36
J(3, CH3) -0.62

0.66

Enhancement Factors NOE and INEPT for X {1H} Nuclear Overhauser and
INEPT Experiments

J(1,3)
1.37

0.236

7.54

-0.327

MP = 307

J(1,2)

4 5
MP > 300

19

2 1

172.2

Tetrakis-(trimethylsilyl)-methane

H5

DSS

TSP
(CH3)3Si(CH2)2COONa

4,4-dimethyl-4-silapentane sodium
carboxylate

218.3

H3

183

Substituent Effect S(i,j) for JHH in Monosubstituted Benzenes

a
b

The maximum possible intensity enhancement is equal to 1 + NOE in the extreme narrowing limit.
For 19F or 31P as polarization source (irradiated nucleus) the factors NOE and INEPT are reduced by the factor
0.941 [(19F)/(1H)] and 0.405 [(31P)/(1H)]

22

pos. i,j
1,2
1,3
1,4
1,5
2,3
2,4

F
+0.81
0.34
0.24
+1.21
0.04
+0.39

Cl
+0.61
0.23
0.16
+0.87
+0.03
+0.34

Br
+0.53
0.27
0.20
0.71
0.05
+0.36

I
+0.39
0.25
0.19
+0.51
0.04
+0.37

NO2
+0.77
0.20
0.16
+1.02
0.07
+0.08

OCH3
+0.79
0.32
0.22
+1.33
0.16
+0.38

23

NMR Tables

NMR Tables

Additivity Parameters for 13C Chemical Shifts in Substituted Benzenes

Typical Stray Field Data for NMR Magnet Systems

j = 128.5 + Si(j),

Si(1) refers to the carbon atom bearing the substituent

Substituent

Si(l)

Si()

Si(m)

Si(p)

Substituent

Si(l)

Si()

Si(m)

Si(p)

10.0

110.0

10.0

0.0

32.3

119.9

12.6

10.4

CH3

19.3

110.6

10.0

3.1

OH

126.9

12.7

11.4

17.3

CH2CH3

15.7

10.6

0.1

2.8

OCH3

130.2

14.7

10.9

18.1

CH(CH3)2

20.1

12.0

10.0

2.5

NH2

119.2

12.4

11.3

19.5

C(CH3)3

22.1

13.4

0.4

3.1

N(CH3)2

122.4

15.7

10.8

11.8

Cyclopropyl

15.1

13.3

0.6

3.6

N(C6H5)2

119.3

14.4

10.6

15.9

CH2Cl

19.1

110.0

10.2

0.2

NO2

119.6

15.3

10.8

116.0

CH2Br

19.2

110.1

10.4

0.3

CN

16.0

113.5

10.7

114.3

CF3

12.6

12.2

10.3

3.2

NCO

115.7

13.6

11.2

12.8

CH2OH

13.0

11.4

10.0

1.2

SC(CH3)3

114.5

119.0

0.3

110.0

CH=CH2

17.6

11.8

1.8

3.5

COH

119.0

111.2

11.2

116.0

CCH

6.1

113.8

10.4

0.2

COCH3

119.3

110.2

10.2

114.2

C6H5

13.0

11.1

10.5

1.0

COOH

112.4

111.6

0.1

114.8

35.1

14.3

10.9

4.4

COO

117.6

110.8

10.0

112.8

Cl

16.4

110.2

11.0

2.0

COOCH3

112.1

111.2

10.0

114.4

Br

5.4

13.3

12.2

1.0

COCl

114.6

112.9

10.6

117.0

Nuclear Magnetic Relaxation Rates (1/T1) in s-1 at Infinite Dilution

of Quadrupolar Relaxing Ionic Nuclei in Various Solvents
Ionic
nucleus

H2O

HCONH2

NMF

DMF

DMA

MeOH

EtOH

HCOOH CH3CN (CH3)2CO DMSO

HMPT

Li+

0.027* 0000.2

000.18

00.15

0.15

00.035

000.18

000.14

00.05

000.07

00.17

0.36

Na+

16.20*

00095

00130

0090

083

00041

00095

00050

0020

00030

0140

060

K+

17.80*

00033

Rb+

3860.*

02400

04000

2900

01380

05500

01400

342

4400

133

Cs

0.086* 000.45

000.75

000.5

0.67

000.20

0001.1

000.27

00.95

135

Cl

26.50*

00250

00340

0800

00400

01300

00950

0040

0100

181

Br

1050*

00420

11700

5400

11800

43000

28000

0700

3000

1100

4600*

13200

33000

4700

46000

0>105

70000

1200

4000

7
123
139
187

127
125

Mg

3.850*

143

Ca2+

0.800*

187

Sr2+

1700.*

137

Ba2+

4000*

167

Zn2+

51.80*

127

Al3+

5.700*

145

3+

Sc

6900.*

169

Ga3

139

La3+

<3500.*
=
3680.*

2+

* in D2O

24

Magnet
System
1
H MHz/mm Bore

Axial Distance (m) from

Magnet Center to
5 Gauss (0.5 mT) Line

Radial Distance (m) from

Magnet Center to
5 Gauss (0.5 mT) Line

300/54 UltraShield

0.90

0.60

300/89 UltraShield WB

1.60

1.10

400/54 UltraShield

1.50

1.00

400/54 UltraShield Plus

1.00

0.50

400/89 UltraShield WB

2.00

1.40

500/54 UltraShield

1.90

1.30

500/54 UltraShield

1.90

1.30

500/54 UltraShield Plus

1.20

0.60

500/89 UltraShield WB

2.50

1.80

600/54 UltraShield

2.50

1.80

600/54 UltraShield Plus

1.40

0.70

600/89 UltraShield WB

3.50

2.70

700/54 UltraShield

3.10

1.90

750/89 UltraStabilized WB

7.80

6.20

800/54 UltraStabilized

7.60

6.10

800/54 US2

3.40

2.20

800/54 USPlus

2.50

1.50

850/54 US2

3.40

2.20

850/89 US2 WB

4.60

3.30

900/54 UltraStabilized

9.80

7.80

900/54 US

4.60

3.30

950/54 US2

4.60

3.30

Relevant Properties of Cryogenic Fluids

(Liquid helium and nitrogen are used in supercon magnets)

Cryogen

Normal Latent
Boiling Heat
Point

Amount of Liquid
Liquid
Density
Evaporated
by 1 Watt
(l/hour)
(g/ml)

Gas
Density
at NTP

(K)

(J/g)

4.2

20.9

1.038

0.125

1.79 x 104

1 : 700

384

1157

Liquid
Hydrogen

20.39

443

0.115

0.071

8.99 x 105

1 : 790

590

2900

Liquid
Nitrogen

77.55

198

0.023

0.808

1.25 x 103

1 : 650

1234

Liquid
Oxygen

90.19

212.5

0.015

1.014

1.43 x 103

1 : 797

From BP:
1193

Liquid
Helium

(g/ml)

Liquid
Enthalpy
Enthalpy
to NTP
Change (gas) Change (gas)
Gas Volume B.P. to 77 K
77 to 300 K
Ratio
(J/mole)
(J/mole)

NTP = normal room temperature and atmospheric pressure

Table by courtesy of Dr. M. Holz (Dept. Phys. Chem. University of Karlsruhe, FRG)

25

NMR Tables

NMR Tables

Abbreviations and Acronyms Used in Magnetic Resonance

Abbreviations and Acronyms Used in Magnetic Resonance

2D

Two-Dimensional

3D

Three-Dimensional

ACCORDION 2D technique, simultaneous incrementing of

evolution and mixing times
ADA
Alternated Delay
Acquisition
ADC
Analog-to-Digital Converter, Apparent Diffusion
Constant
ADEQUATE Astonishingly Sensitive
DoublE QUAntum Transfer
Experiment
ADLF
Adiabatic Demagnetization
in the Laboratory Frame
ADRF
A.E.COSY

Adiabatic Demagnetization
in the Rotating Frame

BLEW-n

Burum-Linder-Ernst Windowless homonuc. dipolar

dec. sequence of n pulses

CONOESY

Combined COSY/NOESY

CORMA

Bulk Magnetic
Susceptibility

COmplete Relaxation
Matrix Analysis

CORY-n

Blood Oxygenation LevelDependent contrast (MRI)

CORY modification of
BR-n

COSS

BOSS

BimOdal Slice-Selective
BiPhasic

COrrelated SpectroscopY

DEPTH

BP

COSY

BPP

Bloembergen/Purcell/
Pound (theory)

COSY-45

COSY with 45 mixing

pulse

spin-echo sequence for

spatial localization

DEPTQ

DEPT including quaternary

carbons

BR-n

Burum-Rhim homonuclear
dipolar decoupling
sequence of n pulses

DFT

Discrete Fourier
Transformation

BMS
BOLD

BSP

Bloch-Siegert Phase

BURP

Band-selective Uniform
Response Pure-phase
pulse

Alternative Exclusive
COSY

bTFE

balanced Turbo Field Echo

AFP

Adiabtic Fast Passage

BW

BandWidth

AHT

Average Hamiltonian
Theory

BWR

Bloch-Wangsness-Redfield
theory

AJCP

Adiabatic J Cross
Polarization

CA

AMCP

Amplitude-Modulated
Cross Polarization

ANGIO

MR ANGIOgraphy

APHH-CP

Adiabatic-Passage
Hartmann-Hahn Cross
Polarization

APT

Attached Proton Test

AQ

AcQuisition

ARP

Adiabatic Rapid Passage

ASIS

Aromatic Solvent-Induced
Shift

ASL

Arterial Spin Labeling

ASTM

American Society for

Testing and Materials

BASE

BAsis imaging with

SElective-inversion
preparation

BB
BDR
bEPI
bFFE
BIRD
BIRD/2
BLEW

26

Contrast Agent
CAMELSPIN Cross-relaxation Appropriate for Minimolecules
Emulated by Locked SPINs
CBCA(CO)
Cb (i-1) and Ca (i-1), N(i),
NH
HN(i) 3D correl.
CBCANH
Cb (i,i-1) and Ca (i,i-1), N(i),
HN(i) 3D correl.
CCPPA
Coupled Cluster
Polarization Propagator
Approximation
CE
Contrast-Enhanced
CEST

half BIRD, bilinear /2

pulse
A windowless multiplepulse decoupling sequence

DEFT

Driven Equilibrium Fourier

Transform

DREAM

DEPT

Distortionless Enhancement by Polarization

Transfer

Depth Resolved
Spectrosocpy

FATE

FAst Turbo Echo

FC

DSC

Dynamic Susceptibility
Contrast

DSE

Dual Spin Echo

DTI

Diffusion Tensor Imaging

Double Tilted Rotating
Coordinate Frame

Carr-Purcell-Meiboom-Gill
Sequence

DTSE

Double Turbo Spin Echo

DIPSI

DUMBO

Combined Rotation And

Multiple Pulse
Spectroscopy

Composite-pulse
Decoupling In the Presence
of Scalar Interactions

DISCO

DIfferences and Sums

within COSY

Decoupling Using MindBoggling Optimization

a numerically optimized
phase-modulated homonuc.
dipolar dec. sequence

CSA

Chemical Shift Anisotropy

DNP

CSCM

Chemical Shift Correlation

Map

DOC

CSI

Chemical Shift Imaging

Double COnstant-Time
sequence

CT

Constant Time

DOPT

CW

Continuous Wave

Dipolar Order Polarization

Transfer

CYCLCROP

Cyclic Cross Polarization

Fourier-Acquired STeady
State

Data-Shift Acquisition

CPMG

Contiguous Slice

Fast Advanced Spin Echo

FAST

DSA

Discreet Isolation from

Gradient-Governed
Elimination of Resonances

CS

FASE

FAST B0 Field MAPping for

shimming

DIGGER

Cross-correlated Relaxationenhanced INEPT

Flow-sensitive Alternating
Inversion Recovery

FASTMAP

Cross Polarization MagicAngle Spinning

CRINEPT

FAIR

Diffusion-Reduced water
signals in spectroscopY of
moleCules moving sLowEr
thAN water

CPMAS

Correlated Spectroscopy
Revamped by Asymmetric
Z-gradient Echo Detection

FASE Acq. with Double

Echo

DRYCLEAN

DTRCF

CRAZED

Flip Angle

FADE

DRIVen Equilibrium

Digital Imaging and COmmunications in Medicine

CRAMPS

FA

DRIVE

DICOM

Flow Compensation
FC2D_ANGIO Flow-Compensated timeof-flight 2D ANGIOgraphy
FE
Field Echo, Frequency
Encoding
FFE
Fast Field Echo
FFLG

Flip-Flop Lee-Goldburg
decoupling

FFT

Fast Fourier Transform

FGRE

Fast Gradient-Recalled
Echo

FID

Free Induction Decay

FIDS

FItting of Doublets and

Singlets

FieldMap

B0 Field Mapping for

localized shimming

DLB

Differential Line
Broadening

DWI

Diffusion-Weighted
Imaging

DNMR

Dynamic NMR

E-BURP

Excitation BURP pulse

D.NOESY

Direct cross-relaxation
NOESY

EC

Eddy Currents

E.COSY

FIRFT

Exclusive COrrelation
SpectroscopY

Fast Inversion-Recovery
Fourier Transform

FISP

Fast Imaging with Steadystate Precession

Dynamic Nuclear
Polarization

ECO-WURST WURST decoupling with

Elimination of Cycling
Oscillations
EFG
Electric Field Gradient
EM

Exponential Multiplication

FL2D_ANGIO FLow-sensitive
2D ANGIOgraphy
FLAIR

FLuid Attenuation
Inversion-Recovery

DOR

Double-Orientation
Rotation

EMF

ElectroMagnetic Field
ElectroMotive Force

FLASH

Cyclically Ordered Phase

Sequence

DOSY

Diffusion-Ordered
SpectroscopY

Fast Low-Angle SHot

imaging

ENDOR

Electron-Nuclear DOuble
Resonance

FLOCK

Cyclic POlarization
Transfer

DOUBTFUL

Double Quantum
Transition for Finding
Unresolved Lines

Long-range HETCOR using

3 BIRD pulses

ENMR

Electrophoretic NMR

FLOPSY

EPI

Echo-Planar Imaging

EPR

Electron Paramagnetic
Resonance

rf pulse with linear freq.

modulation

CYCLPOT

Chemically Induced Dynamic Electron Polarization

DAC

Digital-to-Analog Converter

DAISY

Direct Assignment Interconnection SpectroscopY

DANTE

Delay Alternating with

Nutation for Tailored
Excitation

DPFGSE

Double Pulsed Field

Gradient Spin Echo

DQ

Double Quantum

EPS

Echo-Planar Spectroscopy

Double Quantum
Coherence

ES, ESP

Echo Spacing

E-SHORT

Enhanced SHORT
repetition MRI

ESR

Electron Spin Resonace

DQC

CINE

movie-like MRI

CISS

Constructive Interference
Steady State

DAS

Dynamic Angle Spinning

DQF

Double Quantum Filter

CNR

Contrast-to-Noise Ratio

DCNMR

DQF-COSY

COLOC

COrrelated Spectroscopy
via LOng-Range Coupling

NMR in Presence of an
Electric Direct Current

Double Quantum Filtered

COSY

DD

Dipole-Dipole

DQSY

Double-Quantum COSY

DE

Dual Echo,
Driven Equilibrium

DQ/ZQ

Double Quantum/Zero
Quantum Spectroscopy

COLOC with Suppression

of one-bond correlations

Double-quantum Relay
Enhancement by Adiabatic
Mixing

Composite-Pulse
Decoupling

CPD

CHIRP

COLOC-S

DRESS

Dipolar Recovery At the

Magic Angle

DIrect Connectivity
Experiment

Cross Polarization, Circular

Polarization

CYCLOPS

Chemically Induced Dynamic Nuclear Polarization

DRAMA

DICE

CP

CHEmical Shift Selective

Imaging Sequence

CIDNP

BIlinear Rotation
Decoupling

COSY with F1 DECoupling

COSY for Long-Range
couplings

CHESS

Broadband Dipolar
Recoupling
balanced Fast-Field Echo

COSYDEC
COSYLR

Carbon-Hydrogen
COrrelation SpectroscopY

CIDEP

Double-quantum Echo
Correlated Spectroscopy

COrrelation with Shift

Scaling

CH-COSY

BroadBand,
as in decoupling

blipped EPI

Chemical Exchange
Saturation Transfer

DECSY

Flip-Flop Spectroscopy
FLOW_MAP Quantitative
Flow MAPping and
PC-angiography
FMP
Fast MultiPlanar
fMRI

functional MRI

FOCSY

FOldover-Corrected
SpectrospcopY

FONAR

Field-focusing MRI

Exclusive TACSY
EXORCYCLE 4-step phase cycle for spin
echoes

FOV

Field Of View

FPT

Finite Perturbation Theory

FR

Frequency Encoding

EXSY

FS

Fat Saturation, Fast Scan

E.TACSY

EXchange SpectroscopY

27

NMR Tables

NMR Tables

Abbreviations and Acronyms Used in Magnetic Resonance

Abbreviations and Acronyms Used in Magnetic Resonance

FSE

Fast Spin Echo

FSLG

Frequency-Switched LeeGoldburg a homonuc.

dipolar dec. scheme

FSPGR

Fast SPoiled GRadient

Echo

HCANNH
(H)CC(CO)
NH

Ha(i ), Ca(i ), N(i ), HN(i )

3D correl.

HORROR

Ca,b,...(i ), N(i +1), HN(i +1)

3D correl.

HQQC

GES

Gradient-Echo
Spectroscopy

HCCH-COSY Ha(i ), Ca(i ), Hb(i )

3D correl.
HCCHtotal correlation of sideTOCSY
chain H and C
HDQC
Heteronuclear DoubleQuantum Correlation
HEED
Hahn spin-Echo ExtendeD
sequence
HET2DJ
HETeronuclear
2D J-correlated
HETCOR
HETeronuclear CORrelation
Spectroscopy
HETLOC
HETeronuclear LOng-range
Couplings
HEHAHA
HEteronuclear HArtmann
HAhn

GFE

Gradient Field Echo

HMBC

GRASE

GRAdient and Spin Echo

Heteronuclear MultipleBond Correlation

GRASP

GRadient-Accelerated
SPectroscopy

HMQ

Heteronuclear MultipleQuantum

FT

Fourier Transform

FUCOUP

FUlly Coupled
Spectroscopy

FWHM
GARP

Full (line) Width at Half

Maximum
Globaly Optimized Alternating Phase Rectangular
Pulses

GE

Gradient Echo

GEFC

Gradient Echo with Flow

Compensation

gem-COSY

geminal-filtered COSY

GRASS

Gradient-Recalled Acquisition in the Steady State

GRE

Gradient-Recalled Echo

GRECCO

GRadient-Enhanced
Carbon COupling

GROESY
GROPE

Gradient-Enhanced
Selective 1D ROESY
Generalized compensation
for Resonance Offset and
Pulse length Errors

GS

Gradient Spectroscopy

gs- ...

gradient-selected ... (e.g.

gs-COSY)

H,X-COSY

H,X shift correlation

(X-detected)

HASTE
HBHA
(CBCA CO)
NH
HCACO

Half-Fourier Acquisition
Single-shot Turbo spin
Echo
Hb(i -1) and Ha(i -1), N(i ),
HN(i ) 3D correl.
Ha(i ), Ca(i ), C'O(i )
3D correl.

HCACON

Ha(i ), Ca(i ), C'O(i ), N(i +1)

4D correl.

HCA(CO)N

Ha(i ), Ca(i ), N(i +1)

3D correl.

HCA(CO)
NNH

28

Ha(i ), Ca(i ), N(i +1),

HN(i +1) 4D correl.

HMQC
HMSC
HNCA
HNCA-J

double-quantum HOmonucleaR ROtary Resonance

ISIS

MGE

Multiple Gradient Echo

MSOFT

MINIP

MINinmum Intensity
Projection

MultiSlice Off-resonance
FaT Suppression

Heteronuclear QuadrupleQuantum Correlation

IST

MSP

Multiple Sensitive Point

MIP

Maximum Intensity
Projection

MSPGSE

HR

High Resolution

IVIM

Multiple-Stepped PGSE

MT

HRPA

Higher Random Phase

Approximation

MLEV

Magnetization Transfer

M. Levitts CPD sequence

MTC

JCP

J Cross-Polarization

MLM

Maximum Likelihood
Method

Magnetization Transfer
Contrast

HS

HomoSpoil

J-mod

J modulation

HSL

Heteronuclear Spin Lock

JR

Jump-and-Return
sequence (90y - -90-y)

MTSA

MOTSA

Multiple Overlapping Thin

Slab(Slice) Acquisition

Multiple Thin-Slab
Acquisition

HSQC

Heteronuclear SingleQuantum Coherence

J-res

J-resolved 2D

MUSIC

MP

MUltiplicity-Selective Inphase Coherence transfer

Heteronuclear TripleQuantum Correlation

LAS

Laboratory Axis System

Multiple Pulse, MultiPlanar,

Magnetization-Prepared

MVS

Indirect Connectivity
Experiment

LB

Line Broadening (via EM)

NEDOR

ICE

LG

MP-GR

Nuclear Electronic DOuble

Resonance

Improved DEpth Selective

single surface coil
Spectroscopy

LIS

Lanthanide Induced Shift

MultiPlanar Gradient-Recalled Acq. in Steady State

NERO

IDESS

Lorentz-Gauss window
function

Multiple-Pulse Decoupling
with Phase and Frequency
Switching with n offsets

Multiple Volume
Spectroscopy

Inversion BURP pulse

Low-Angle SE

MPFn

I-BURP

LASE

LORG

MPR

Nonlinear Excitation with

Rejection on Resonance

Local ORiGin

MultiPlanar Reconstruction

NEWS

LOcalized SpectroscopY

NEX

Number of EXcitations

LP

Linear Polarization, Linear

Prediction

Magnetization-Prepared
RApid Gradient Echo
(MP-GRE)

Narrow-gap non-Excitation
for Water Suppression

LOSY

MP-RAGE

NMR

Nuclear Magnetic
Resonance

LPSVD

NOE

Nuclear Overhauser Effect

NOE-DIFF

NOE-DIFFerence
spectroscopy

NOESY

NOE-based 2D shift
correlation

NOVEL

Nuclear Orientation Via

Electron spin Locking

NPW

No Phase Wrap

NQCC

Nuclear Quadrupole
Coupling Constant

NQR

Nuclear Quadrupole
Resonance

NQS

Non-Quaternary
Suppression

HTQC

IDR

Inverted Direct Response

IEPI

Interleaved EPI

IFT

Inverse FT

IGLO

Individual Gauge for

different Localized Orbitals

Heteronuclear Multipleand Single-bond

Correlation

INADEQUATE

Incredible Natural Abudance DoublE QUAnatum

Transfer Experiment

INAPT

HN(i ), N(i ), Ca(i ) and

Ca(i -1) 3D shift correlation

INEPT with selective 1H

excitation

INDOR

3D HNCA to measure
J (HN,Ha)

INternuclear DOuble
Resonance

INEPT

Heteronuclear MultipleQuantum Coherence

HN(CA)NNH HN(i ), N(i ), N(i +1) and

N(i -1) 3D correl.
HN(CA)CO HN(i ), N(i ), C'O(i ), and
C'O(i -1) 3D shift correlation
H(N)CACO HN(i ), Ca(i ), C'O(i )
3D shift correlation
HNCAHA
HN(i ), N(i ), Ca(i ), Ha(i )
4D shift correlation
HNCO
HN(i ), N(i ), C'O(i -1)
3D shift correlation
HN(CO)CA HN(i ), N(i ), Ca(i -1)
3D shift correlation
H(N)COCA HN(i +1), C'O(i ), Ca(i )
3D shift correlation
HN(CO)
HN(i +1), N(i +1), Ca(i ),
CAHA
Ha(i ) 4D shift correlation
HOESY
Heteronuclear Overhauser
Effect SpectroscopY
HOHAHA
HOmonuclear HArtmannHAhn Spectroscopy

Insensitive Nuclei
Enhanced by Polarization
Transfer

Image-Selected In-vivo
Spectroscopy (single-voxel)
Irreducible Spherical
Tensor
IntraVoxel Incoherent
Motion

MQ

Multiple-Quantum

Linear Prediction using

Singular Value
Decomposition

MQC

Multiple-Quantum
Coherence

LSR

MQF

Lanthanide Shift Reagent

Multiple-Quantum Filter

LUT

MQHPT

LookUp Table

MAGROFI

Magnetization Grid
Rotating-Frame Imaging
Multiple Analysis by
Reduction of Cross peaks
and Ordering of Patterns in
an Overdetermined Library
Organization

Multiple-Quantum
Heteronuclear Polarization
Transfer

MQS

Multiple-Quantum
Spectroscopy

MR

Magnetic Resonance

MRA

MR Angiography

MREV-n

Mansfield-Rhim-EllemanVaughan homonuc. dipolar

dec. cycle of n pulses

MRV

MR Venography

MRI

Magnetic Resonance
Imaging

NSPECT

Non-localized
SPECTroscopy

OBTUSE

Offset Binomial Tailored

for Uniform Spectral
Excitation

MARCO
POLO

MARDIGRAS

Matrix Analysis of Relaxation for DIstance GeometRy

of an Aqueous Structure

INEPT+

INEPT with refocusing period for in-phase multiplets

INEPT-R

INEPT Refocused for 1Hdec. spectra

MARF

Magic Angle in the

Rotating Frame

INSIPID

INadequate Sensitivity
Improvement by Proton
Indirect Detection

MAS

Magic-Angle Spinning

MRS

MASS

MRSI

IntraGateFLASH

Cardiac and respiration

cine MRI with retrospective (trigger-free) gating

Magic-Angle Sample
Spinning

Magnetic Resonance
Spectroscopy

MAST

Motion Artifact
Suppression Technique

Magnetic Resonance
Spectroscopic Imaging

OCS

MRT

Optimized Cosine-Sine
pulse

INVERSE

Modified Driven
Equilibrium FT method

ODMR

H, X correlation via 1H
detection

MDEFT

Magnetic Resonance
Tomography

MS

MultiSlice

Optically Detected
Magnetic Resonance

MultiEcho

mSENSE

modified SENSE

Overcontiguous Slices

In-Phase Anti-Phase
(in 2D)

ME

OS

IPAP

MS-EPI

MultiShot EPI

OSIRIS

MSHOT-n

Magic Sandwich HighOrder Truncation homonuc. dipolar decoupling

sequence with n TREV-4
sandwiches

Outer-Volume-Suppressed
Image-Related In vivo
Spectroscopy a modification of ISIS

PACE

Prospective Acquisition
CorrEction

PAR

Phase-Alternated Rotation
of magnetization

MEDUSA

Technique for the

Determination of Dynamic
Structures

IR

Inversion-Recovery

IRMA

Iterative Relaxation Matrix

Analysis

MEM

Maximum Entropy Method

In-phaSE CRoss peaks

(method)

MEMP

MultiEcho MultiPlanar

MESS

MultiEcho Single Shot

MFISP

Mirrored FISP (PSIF)

ISECR

MSME

MultiSlice MultiEcho
(T2 mapping)

29

NMR Tables

NMR Tables

Abbreviations and Acronyms Used in Magnetic Resonance

Abbreviations and Acronyms Used in Magnetic Resonance

PARACEST

PARAmagnetic Chemical
Exchange Saturation
Transfer

PRFT

Partially Relaxed Fourier

Transform

PROPELLER Periodically Rotated Overlapping ParallEL Lines with

Enhanced Reconstruction
PS
Partial Saturation

RELAY

Relayed Correlation
Spectroscopy

SDDS

Reverse Editing of Protons

According to multiplicitY

REREDOR

Rotor-Encoded REDOR

REST

REgional Saturation
Technique

REPAY

PAS

Principal Axis System

PC

Phase Contrast

PCA

Phase Contrast Angiography

PS-COSY

Phase-Sensitive COSY

P.COSY

Purged COSY

PSD

Phase-Sensitive Detection

RF

Radio Frequency

PD

Proton Density

PSIF

RF-Driven Recoupling

Proton-Detected Local
Field

mirrored FISP
(SE acquisition)

RFDR

PDLF

PT

RF-FAST

Polarization Transfer

RF-spoiled FAST

PE

Phase Encoding

PW

RFOV

Pulse Width

Rectangular FOV

P.E.COSY

Primitive E.COSY, Purged

Exclusive COSY

PWI

RICE

Perfusion-Weighted
Imaging

Rapid Imaging using Composite Echo

Proton-Electron Double
Resonance Imaging

PEDRI

Quality Factor (of RF

coil/circuit) Quantitative
... (e.g. QMRI, QCSI)

RIDE

RIng Down Elimination

RINEPT

Reverse INEPT

RISE

Rapid Imaging using Spin

Echo

RMSD

Root-Mean-Square
Deviation

Spin Decoupling
Difference Spectroscopy

SINGLE
PULSE

SINGLE PULSE-acquire
spectroscopy

SR

Saturation-Recovery

SDEPT

Selective DEPT

SIS

Substituent-Induced Shift

SRP

Self-Refocusing Pulse

SE

Spin Echo

SJR

Slice Selection (gradient),

Single Slice

SECSY

Spin-Echo Correlated
SpectroscopY

Second-order Jump and

Return

SS

SKEWSY

SSB

Shifted Sine-Bell window

function

SEDOR

Spin-Echo DOuble
Resonance

Skewed Exchange
SpectroscopY

SL

Spin-Lock pulse

SSFP

Steady-State Free
Precession

SEDRA

Simple Excitation for

Dephasing of Rotational
echo Amplitudes

SLF

Separated Local Field

SSFSE

Single-Shot FSE

SLITDRESS

SLIce inTerleaved Depth

REsolved Surface coil
Spectroscopy

SSI

Solid State Imaging

SSMP

Single-Slice Multiple-Phase

ssNMR

solid-state NMR

SSTSE/T2

Single-Shot TSE with T2

weighting

ST

Saturation Transfer, Slice

Thickness

STAGE

Small Tip Angle GE

STE

STimulated Echo

STEAM

STimulated Echo Acquisition Mode for imaging

STEP

STE Progressive Imaging

STERF

Steady-State TEchnique
with Refocused FID

STIR

Short T1 InversionRecovery

STREAM

Suppressed Tissue with

REfreshment Angiography
Method

STUD

Sech/Tanh Universal
Decoupling an adiabatic
decoupling scheme

SEDUCE

SElective Decoupling
Using Crafted Excitation

SEFT

Spin-Echo Fourier
Transform Spectroscopy
(with J modulation)

SELCOSY

SELective COSY

SELTICS

Sideband ELimination by
Temporary Interruption of
the Chemical Shift

PELF

Proton-Encoded Local Field

PENDANT

Polarization Enhancement
During Attached Nucleus
Testing

QF

Preservation of Equivalent
Pathways

Q Flow

Flow Quantification

ROAST

SELINCOR

QPD

Quadrature Phase
Detection

Resonant Offset Averaging

in the STeady State

RODI

QUick Echo Split Imaging

Technique

ROtatin-grame relaxation
Dispersion Imaging

ROE

QUantitative Imaging of
Perfusion using a Single
Subtraction

Rotating-frame Overhauser
Effect

SELINQUATE SELective INADEQUATE

SELRESOLV SELective RESolution of
C,H Coupling
SEMS
Spin-Echo MultiSlice

ROESY

ROE-based 2D shift
correlation

ROI

Region Of Interest

ROPE

PEP
PFG

Pulsed Field Gradient

Quadrupole moment/Field
gradient (interaction or
relaxation mechanism)

PFGSE

Pulsed Field Gradient Spin

Echo

QUEST

PGSE

Pulsed Gradient Spin Echo

QUIPSS

PISEMA

Polarization Inversion with

Spin Exchange at the
Magic Angle

RAM

Rapid Acquisition Matrix

RARE

Rapid Acquisition
Relaxation Enhanced

RAREst

PITANSEMA Polarization Inversion Time

Averaged Nutation Spin
Exchange at the Magic
Angle
PJR
Power-adapted Jump and
Return
PMFG

Pulsed Magnetic Field

Gradient

PMLG

Phase-Modulated
Lee-Goldburg dipolar
decoupling

PMRFI

Phase-Modulated RotatingFrame Imaging

POF
POMMIE
POST
PRE
Presat
PRESS

30

Product Operator
Formalism
Phase Oscillations to
MaxiMIze Editing
Permutationally OffsetSTabilized
Proton Relaxation
Enhancement

RAREVTR

SEMUT

Subspectral Editing
Using a
MUltiple-Quantum Trap

Respiratory Ordered PE

SENSE

SENSitivity Encoding

ROTO

ROESY-TOCSY Relay

sEPI

spiral EPI

RARE with short tE using

slew-rate-optimized
gradients

RPA

Random Phase
Approximation

SEPT

Selective INEPT

SERF

SElective ReFocussing

RR

Rotational Resonance

RARE with Variable TR

(simultaneous T1 & T2
mapping)

SESAM

RSSARGE

RF-Spoiled SARGE

SEmi-Selective Acquisition
Modulated (Decoupling)

RT

Respiratory Trigger

SFAM

RUFIS

Rotating UltraFast Imaging

Sequence

Simultaneous Freq. and

Ampl. Modulation

SFORD

SA

Shielding Anisotropy

Single Frequency OffResonance Decoupling

SAR

Specific Absorption Rate

(RF)

SGSE

SARGE

Spoiled steady-state
Acquisition with Rewinded
Gradient Echo

SAT

SATuration

SI

Spectroscopic Imaging

SB

Sine-Bell window function

SIAM

SC

Scalar Coupling

S.COSY

COSY with shift Scaling

in F1

Simultaneous acq. of
In-phase and Antiphase
Multiplets

RASE

Rapid Acquisition Spin

Echo

RBW

Receiver BandWidth

RCF

Rotating Coordinate Frame

RCT

Relayed Coherence
Transfer

RE

Rapid Excitation (MRI)

REAPDOR

Rotational Echo Adiabatic

Passage DOuble
Resonance

RE-BURP

Presaturation (usually of
solvent)

RECSY

Point-RESolved
Spectroscopy

REDOR

SElective INverse
CORrelation

Refocused Band-selective
Uniform Response Pure
phase
Multistep RElayed
Coherence Spectroscopy
Rotational Echo DOuble
Resonance

SCT

SCan Time

SCUBA

Stimulate Cross peaks

Under Bleached Alphas

SD

Spin Dipolar

SLOPT

Spin-LOcking Polarization
Transfer

SMART

Shimadzu Motion Artifact

Reduction Technique

SMASH

Short Minimum Angle

SHot, SiMultaneous
Acquisition of Spatial
Harmonics

SNR or S/N Signal-to-Noise Ratio

SOPPA
Second-Order Polarization
Propagator Approach
SORS/STC Slice-selective Off-Resonance Sinc Pulse / Saturation Transfer Contrast
SPACE
SPAtial and Chemical-Shift
Encoded Excitation
SPAIR
SPectral Selection Attenuated Inversion Recovery
SPECIFIC-CP SPECtrally Induced
Filtering In Combination
with Cross Polarization
SPEED
Swap PhasE-Encoded Data
SPGR

SPoiled Gradient-Recalled

SPI

Selective Population
Inversion

SPIDER

Steady-Gradient Spin-Echo

SHECOR
SHORT

SUBMERGE SUppression By Mistuned

Echo and Repetitive
Gradient Episodes
SUSAN

Steady-state Projection
Imaging with Dynamic
Echo Train Readout

Spin decoupling employing

Ultra-broadband inversion
sequences generated via
Simulated ANnealing

SPIO

SWATTR

Selective Water Attenuation by T2 and T1 Relaxation

Selective HEteronuclear
CORrelation

SuperParamagnetic Iron
Oxide

SPIR

SVS

Single-Volume
Spectroscopy

SHORT repetition
techniques

Spectral Presaturation
Inversion-Recovery

SPIRAL

MRI with SPIRAL k-space

scan

T1 ...

T1-weighted ... (method)

T1W

T1-Weighted

SPRITE

Single-Point Ramped Imaging with T1 Enhancement

T2 ...

T2-weighted ... (method)

T2W

T2-Weighted

Selective Population
Transfer

T2*W

T2*-Weighted

TACSY

TAylored Correlation
SpectroscopY

TANGO

Testing for Adjacent

Nuclei with a Gyration
Operator

SIP

Saturation Inversion
Projection

SIMBA
SINEPT

SPT
SQ

Single-Quantum

Selective Inverse MultipleBond Analysis

SQC

Single-Quantum
Coherence

SINE-dependent PT

SQF

Single-Quantum Filter

31

NMR Tables

NMR Tables

Abbreviations and Acronyms Used in Magnetic Resonance

Symbols for NMR and Related Quantities*

TART

Tip Angle Reduced

T1 Imaging

TrueFISP

Trigger Delay,
Time Difference

TS
TSE

Turbo Spin Echo

WHH-n

TCF

Time Correlation Function

TSETSE

TE

Time delay between excitation and Echo maximum

double-resonance TwoSpin Effect for correlation

spectroscopy

TEDOR

Transferred-Echo DOuble
Resonance

TSR

Total SR

TurboFLASH

FLASH sequence during

one IR period

U-BURP

Universal BURP pulse

UE

Unpaired Electron
(relaxation mechanism)

TD

TEI

TE Interleaved

TF

Turbo Factor

TFE

Turbo Field Echo

TGSE

Turbo Gradient Spin Echo

THRIVE

T1W High-Resolution Isotropic Volume Examination

TI

Time following Inversion

TIR

Turbo IR

TMR

Topical Magnetic
Resonance

FISP with balanced

gradient waveform
Time of Saturation

UFSE

UltraFast SE

UNCOSY

UNiform excitation COSY

USPIO

UltraSmall Paramagnetic
Iron Oxide

UTE

Ultra-short TE radial scan

UTSE

Ultra-short TSE

VAPRO

VAriable PROjection
method

WFOP

Water Fat Opposed Phase

WFS

Water Fat Separation

(Shift Difference)

Roman alphabet

WAHUHA dec. cycle of n

pulses

a or A

Hyperfine (electron-nucleus) coupling

constant

WIM-n

Windowless Isotropic Mixing dec. cycle of n pulses

Aq(l,m)

WURST

Wideband, Uniform Rate,

and Smooth Truncation
an adiabatic decoupling
sequence

The mth component of an irreducible

tensor of order l representing the nuclear
spin operator for an interaction of type q

Magnetic field (strictly the magnetic flux

density or magnetic induction)

Mx, My, Mz

X-FILTER

Selection of 1H-1H correlation when both H are

coupled to X

Radiofrequency magnetic fields associated

with frequencies 1, 2

Mn

BL

Local magnetic field of random field or

dipolar origin

nth moment of spectrum (M2 = second

moment, etc.)

X-HALFFILTER

Selection of H- H correlation when one H is

coupled to X

C
CX

Spin-rotation interaction tensor

Spin-rotation coupling constant of
nuclide X

Z-COSY

Z-filtered cosy

Z-FILTER

pulse sandwich for elimination of signal components

with dispersive phase

D
Di,j

Dipolar interaction tensor

Dipolar coupling constant between
nuclei (i and j), in Hz

DC
DP
E
F
F1, F2 or f1, f2

Nuclear receptivity relative to that of 13C

Nuclear receptivity relative to that of 1H
Electric field strength
Spectral width
The two frequency dimensions of a
two-dimensional spectrum

VE

Velocity-Encoded

Time-Of-Flight

VEC

ZECSY

TOE

Truncated NOE

Velocity-Encoded Cine
(MRI)

Zero-Quantum-Echo
Correlation SpectroscopY

TONE

Tilt-Optimized
Nonsaturated Excitation

VEMP

Variable-Echo MultiPlanar

ZIP

VENC

Velocity ENCoding value

Zero-fill Interpolation
Processing

TORO

TOCSY-ROESY Relay

VEST

ZQ

Zero Quantum

TOSS

TOtal Suppression of
Sidebands

Volume Excitation
Stimulated echoes

ZQC

Zero-Quantum Coherence

VIGRE

Volumetric Interpolated
GRadient Echo

ZQF

Zero-Quantum Filter

FG

ZZSpectroscopy

Selection of coherences
involving ZZ or longitudinal
two-spin order

Nuclear spin operator for a group, G,

of nuclei

FG

ZZZSpectroscopy

selection of coherences
involving longitudinal 3-spin
order

Magnetic quantum number associated

^
with FG
Nuclear or electronic g factor
(Land splitting factor)

-COSY

COSY with low-angle

mixing pulse

-COSY

pseudo-COSY using
incremented freq.selective excitation

VOlume-selective Spectral
editing

TPR

Time and Phase Reversal

VOSY

TQ

Triple-Quantum

VOlume-Selective
SpectroscopY

TQF

Triple-Quantum Filter

TR

Time for Repetition of

excitation

VPS

Volumes Per Segment

VSOP

Very Small superparamagnetic iron Oxide Particles

WAugh-HUber-HAeberlen
Sequence

Equilibrium macroscopic magnetization

per unit volume in the presence of Bo
Components of macroscopic magnetization
per volume

B1, B2

TOF

VOSING

Mo

eXchange-Decoupled
NOESY

Variable Angle Spinning

Two-Pulse Phase
Modulation

Total magnetic component quantum

number for X-type nuclei

XD-NOESY

VAS

TPPM

mtot(X)

Static magnetic field of an NMR

spectrometer

TOtal Correlation
SpectroscopY

Volume Of Interest

Total magnetic component quantum number

for a spin system (eigenvalue of jj z)

Bo

TOCSY

VOI

mtot

H, X CORrelation using a
Fixed Evolution time

TOtal through-Bond
correlation SpectroscopY

Time-Proportional Phase
Incrementation

Angular momentum
Eigenvalue of j z (magnetic component
quantum number)

XCORFE

TOBSY

TPPI

L
mj

g
G
H
H i,j
j

Magnetic field gradient amplitude

Hamiltonian operator
Matrix element of Hamiltonian operator
Nuclear spin operator for nucleus j
Raising and lowering spin operators
for nucleus j

n, n

Populations of the and spin states

Total number of nuclei of a given type

per unit volume in the sample

Electric field gradient tensor in units of the

elementary charge

eQ

Nuclear quadrupole moment, Q is in m2 and

e is the elementary charge in C

RX1

Spin-lattice (longitudinal) relaxation rate

constant for nucleus X

RX2

Spin-spin (transverse) relaxation rate

constant for nucleus X

RX1p

Longitudinal relaxation rate constant for

nucleus X in the reference frame rotating
with B1

Signal intensity

Electron (or, occasionally, nuclear) spin

operator; cf.

t1, t2

Time dimensions for two-dimensional NMR

Tc

Coalescence temperature under chem.

exchange for signals in an NMR spectrum

T X1

Spin-lattice (longitudinal) relaxation time

of the X nucleus

T X2

Spin-spin (transverse) relaxation time

of the X nucleus
Net dephasing time for Mx or My

T/R

Transmit/Receive

WAHUHA

TRAPDOR

TRAnsfer of Populations in
DOuble Resonance

WALTZ

TRCF

Ij

Tilted Rotating Coordinate

Frame

CPD Sequence Containing

the Elements 1-2-3

T X1p

Time-REVersal echo
sequence of n pulses for
homonuc. dipolar dec.

WATER suppression
through GrAdient Tailored
Excitation

Longitudinal relaxation time for the X nucleus

in the reference frame rotating with B1

TREV-n

WATERGATE

Magnetidc quantum number associated

with j

Indirect coupling tensor

JAB

Spin-spin coupling constant for nuclei

A and B through n bonds in Hz
Spectral density of fluctuations at angular
frequency

Td
Ta c

Pulse (recycle) delay

Acquisition time

Tq(l,m)

The mth component of an irreducible

tensor of order l representing the strength
of an interaction of type q

TRNOE

TRansferred NOE

TROSY

Transverse Relaxation
Optimized SpectroscopY

T-ROESY

32

Transverse ROESY

WATR

Water Attenuation by
Transverse Relaxation

WEFT

Water Eliminated Fourier

Transform

WET

Water suppression Enhanced through T1 effects

j+, j

J()
n

KAB

T 2*

Reduced nuclear spin-spin coupling

constant K AB = 42JAB/hAB) in T 2J 1

* IUPAC Recommendations: Magnetic Resonance in Chemistry, Vol. 36, 145-149 (1998)

33

NMR Tables

NMR Tables

Symbols for NMR and Related Quantities*

H Chemical Shifts for Common Contaminants in Deuterated Solvents

Proton

Electric field gradient tensor. V = eq,

where e is the elementary charge

Frequency of primary RF magnetic

field B1 (excitation, detection)

Elements of Cartesian electric field

gradient tensor

Frequency of secondary RF magnetic

field B2 (decoupling)

Wo, W1, W2

Relaxation rate constants

(transition probabilities per time) between
energy levels differing by 0, 1 and 2 in mtot

Wrs

Transition probability between spin states

r and s

Normalized resonance frequency

for nucleus X relative to H for
tetramethylsilane (TMS) at the same
BO field; x = 100 x /H (TMS)

Greek alphabet

Nuclear spin wavefunction

(eigenfunction of z) for the
mI = + state of a spin- nucleus

^
ij

j
ll ,

The Ernst angle (for optimum sensitivity)

Nuclear spin wavefunction

(eigenfunction of z) for the
mI = state of a spin- nucleus

Density matrix
Density operator
Element of matrix representation of ^
Shielding tensor
(Isotropic) shielding constant of nucleus j
Components of shielding tensor parallel
and perpendicular to the symmetry axis
Reduced density operator
(i) Time between RF pulses or recovery time
following inversion
(ii) lifetime in dynamic NMR studies

residual solvent H
H 2O
acetic acid
acetone
acetonitrile
benzene
t-butanol
t-butyl methyl ether
BHTb

chloroform
cyclohexane
1,2-dichloroethane
dichloromethane
diethyl ether
diglyme

X
X

Magnetogyric ratio of nucleus X

Chemical shift (for the resonance) of
nucleus of element X, usually in ppm

Correlation time for molecular motion,

especially for isotropic molecular tumbling

Population difference between nuclear

states (no at Boltzmann equilibrium)

1/2

d
null

Change or difference in
Full width in frequency units of a
resonance line at half-height

Dwell time for data sampling

Recovery time leading to null Mz
after a 180 pulse

Anisotropy in [ = zz - (xx + YY)]

(i) Susceptibility anisotropy ( = ll - );
(ii) difference in electronegativities

Pulse duration
Correlation time for relaxation by the scalar
mechanism

dimethylformamide

p
sc

Correlation time for spin-rotation relaxation

Permittivity of the vacuum

Anisotropy in shielding, expressed
as zz - iso

sr
II ,

dimethylsulfoxide
dioxane
ethanol

(i) Nuclear Overhauser enhancement;

(ii) tensor asymmetry factor; (iii) viscosity

(i) Magnetic susceptibility;

(ii) nuclear quadrupole coupling constant
( = e qZZQ/h)

ethyl acetate

Skew of a tensor
Angle, especially for that between a given
vector and Bo

j, o, 1,2

As for j, o, 1, 2 but in angular

frequency units (rad/s)

ethyl methyl ketone

(i) Magnetic dipole moment (component z

along Bo); (ii) electric dipole moment

o
B
N

Permeability of the vacuum

Bohr magneton (earlier e)
Nuclear magneton (earlier N)
Larmor or resonance frequency of nucleus j
(in Hz)

(i) Spectrometer operating frequency;

(ii) Basic Larmor or resonance frequency
for a given isotope

34

1, 2

Correlation times for molecular tumbling

parallel and perpendicular to the symmetry
axis

Span of a tensor
Angular frequency of RF fields B1, B2

* IUPAC Recommendations: Magnetic Resonance in Chemistry, Vol. 36, 145-149 (1998)

1,2-dimethoxyethane
dimethylacetamide

ethylene glycol
greasef
n-hexane
HMPAg
methanol
nitromethane
n-pentane

CH3
CH3
CH3
CH
CH3
OHc
CCH3
OCH3
ArH
OHc
ArCH3
ArC(CH3)3
CH
CH2
CH2
CH2
CH3
CH2
CH2
CH2
OCH3
CH3
CH2
CH3CO
NCH3
NCH3
CH
CH3
CH3
CH3
CH2
CH3
CH2
OH
CH3CO
CH2CH3
CH2CH3
CH3CO
CH2CH3
CH2CH3
CH
CH3
CH2
CH3
CH2
CH3
CH3
OH
CH3
CH3
CH2

mult., J

CDCl3 (CD3)2CO (CD3)2SO

s
s
s
s
s
s
s
s
s
s
s
s
s
s
s
s
s
t, 7
q, 7
m
m
s
s
s
s
s
s
s
s
s
s
s
t, 7
q, 7d
sc,d
s
q, 7
t, 7
s
q, 7
t, 7
se
m
br s
t
m
d, 9.5
sh
sc,h
s
t, 7
m

Reprinted with permission from: J. Org. Chem. 1997, 62, 7512-7515

7.26
1.56
2.10
2.17
2.10
7.36
1.28

2.05
2.84 a
1.96
2.09
2.05
7.36
1.18

1.19
3.22
6.98
5.01
2.27
1.43
7.26
1.43
3.73
5.30
1.21
3.48
3.65
3.57
3.39
3.40
3.55
2.09
3.02
2.94
8.02
2.96
2.88
2.62
3.71
1.25
3.72
1.32
2.05
4.12
1.26
2.14
2.46
1.06
3.76
0.86
1.26
0.88
1.26
2.65
3.49
1.09
4.33
0.88
1.27

1.13
3.13
6.96
2.22
1.41
8.02
1.43
3.87
5.63
1.11
3.41
3.56
3.47
3.28
3.28
3.46
1.97
3.00
2.83
7.96
2.94
2.78
2.52
3.59
1.12
3.57
3.39
1.97
4.05
1.20
2.07
2.45
0.96
3.28
0.87
1.29
0.88
1.28
2.59
3.31
3.12
4.43
0.88
1.27

2.50
3.33 a
1.91
2.09
2.07
7.37
1.11
4.19
1.11
3.08
6.87
6.65
2.18
1.36
8.32
1.40
3.90
5.76
1.09
3.38
3.51
3.38
3.24
3.24
3.43
1.96
2.94
2.78
7.95
2.89
2.73
2.54
3.57
1.06
3.44
4.63
1.99
4.03
1.17
2.07
2.43
0.91
3.34

0.86
1.25
2.53
3.16
4.01
4.42
0.86
1.27

C6D6
7.16
0.40
1.55
1.55
1.55
7.15
1.05
1.55
1.07
3.04
7.05
4.79
2.24
1.38
6.15
1.40
2.90
4.27
1.11
3.26
3.46
3.34
3.11
3.12
3.33
1.60
2.57
2.05
7.63
2.36
1.86
1.68
3.35
0.96
3.34
1.65
3.89
0.92
1.58
1.81
0.85
3.41
0.92
1.36
0.89
1.24
2.40
3.07
2.94
0.87
1.23

CD3CN

CD3OD

1.94
2.13
1.96
2.08
1.96
7.37
1.16
2.18
1.14
3.13
6.97
5.20
2.22
1.39
7.58
1.44
3.81
5.44
1.12
3.42
3.53
3.45
3.29
3.28
3.45
1.97
2.96
2.83
7.92
2.89
2.77
2.50
3.60
1.12
3.54
2.47
1.97
4.06
1.20
2.06
2.43
0.96
3.51
0.86
1.27
0.89
1.28
2.57
3.28
2.16
4.31
0.89
1.29

3.31
4.87
1.99
2.15
2.03
7.33
1.40

4.79

1.15
3.20
6.92

1.21
3.22

2.21
1.40
7.90
1.45
3.78
5.49
1.18
3.49
3.61
3.58
3.35
3.35
3.52
2.07
3.31
2.92
7.97
2.99
2.86
2.65
3.66
1.19
3.60

D2O

2.08
2.22
2.06
1.24

1.17
3.56
3.67
3.61
3.37
3.37
3.60
2.08
3.06
2.90
7.92
3.01
2.85
2.71
3.75
1.17
3.65

2.01
4.09
1.24
2.12
2.50
1.01
3.59
0.88
1.29
0.90
1.29
2.64
3.34

2.07
4.14
1.24
2.19
3.18
1.26
3.65

4.34
0.90
1.29

4.40

2.61
3.34

1997 American Chemical Society

35

NMR Tables

NMR Tables

H Chemical Shifts for Common Contaminants in Deuterated Solvents (continued)

C Chemical Shifts for Common Contaminants in Deuterated Solvents (continued)

i-propanol
pyridine

silicone greasei
tetrahydrofuran
toluene

triethylamine

Proton

mult.

CH3
CH
CH(2)
CH(3)
CH(4)
CH3
CH2
CH2O
CH3
CH(o/p)
CH(m)
CH3
CH2

d, 6
sep, 6
m
m
m
s
m
m
s
m
m
t, 7
q, 7

CDCl3 (CD3)2CO (CD3)2SO

1.22
4.04
8.62
7.29
7.68
0.07
1.85
3.76
2.36
7.17
7.25
1.03
2.53

1.10
3.90
8.58
7.35
7.76
0.13
1.79
3.63
2.32
7.1-7.2
7.1-7.2
0.96
2.45

C6D6

1.04
3.78
8.58
7.39
7.79

0.95
3.67
8.53
6.66
6.98
0.29
1.40
3.57
2.11
7.02
7.13
0.96
2.40

1.76
3.60
2.30
7.18
7.25
0.93
2.43

CD3CN

CD3OD

1.09
3.87
8.57
7.33
7.73
0.08
1.80
3.64
2.33
7.1-7.3
7.1-7.3
0.96
2.45

1.50
3.92
8.53
7.44
7.85
0.10
1.87
3.71
2.32
7.16
7.16
1.05
2.58

13

CDCl3

D 2O
diglyme

1.17
4.02
8.52
7.45
7.87

1,2-dimethoxyethane
dimethylacetamide

1.88
3.74
dimethylformamide
0.99
2.57

dimethyl sulfoxide
dioxane
ethanol

a
In these solvents the intermolecular rate of exchange is slow enough that a peak due to HDO is usually also observed; it appears
at 2.81 and 3.30 ppm in acetone and DMSO, respectively. In the former solvent, it is often seen as a 1:1:1 triplet, with 2JH,D = 1 Hz.
b
2,6-di-tert-butyl-4-methylphenol. c The signals from exchangeable protons were not always identified. d In some cases (see note a),
the coupling interaction between the CH2 and the OH protons may be observed (J = 5 Hz).e In CD3CN, the OH proton was seen as
a multiplet at 2.69, and extra coupling was also apparent on the methylene peak. f Long-chain, linear aliphatic hydrocarbons. Their
solubility in DMSO was too low to give visible peaks. g Hexamethylphosphoramide. h In some cases (see notes a, d), the coupling
interaction between the CH3 and the OH protons may be observed (J = 5.5 Hz). i Poly(dimethylsiloxane). Its solubility in DMSO was
too low to give visible peaks.

13

ethyl acetate

ethyl methyl ketone

C Chemical Shifts for Common Contaminants in Deuterated Solvents

CDCl3

solvent signals
acetic acid
acetone
acetonitrile
benzene
t-butanol
t-butyl methyl ether

BHT

chloroform
cyclohexane
1,2-dichloroethane
dichloromethane
diethyl ether

36

77.16
CO
CH3
CO
CH3
CN
CH3
CH
C
CH3
OCH3
C
CCH3
C(1)
C(2)
CH(3)
C(4)
CH3Ar
CH3C
C
CH
CH2
CH2
CH2
CH3
CH2

175.99
20.81
207.07
30.92
116.43
1.89
128.37
69.15
31.25
49.45
72.87
26.99
151.55
135.87
125.55
128.27
21.20
30.33
34.25
77.36
26.94
43.50
53.52
15.20
65.91

(CD3)2CO (CD3)2SO
29.84
206.26
172.31
20.51
205.87
30.60
117.60
1.12
129.15
68.13
30.72
49.35
72.81
27.24
152.51
138.19
129.05
126.03
21.31
31.61
35.00
79.19
27.51
45.25
54.95
15.78
66.12

C6D6

CD3CN

CD3OD

39.52

128.06

49.00

171.93
20.95
206.31
30.56
117.91
1.03
128.30
66.88
30.38
48.70
72.04
26.79
151.47
139.12
127.97
124.85
20.97
31.25
34.33
79.16
26.33
45.02
54.84
15.12
62.05

175.82
20.37
204.43
30.14
116.02
0.20
128.62
68.19
30.47
49.19
72.40
27.09
152.05
136.08
128.52
125.83
21.40
31.34
34.35
77.79
27.23
43.59
53.46
15.46
65.94

1.32
118.26
173.21
20.73
207.43
30.91
118.26
1.79
129.32
68.74
30.68
49.52
73.17
27.28
152.42
138.13
129.61
126.38
21.23
31.50
35.05
79.17
27.63
45.54
55.32
15.63
66.32

175.11
20.56
209.67
30.67
118.06
0.85
129.34
69.40
30.91
49.66
74.32
27.22
152.85
139.09
129.49
126.11
21.38
31.15
35.36
79.44
27.96
45.11
54.78
15.46
66.88

ethylene glycol
grease
n-hexane

D 2O

HMPAb
methanol
nitromethane
n-pentane

177.21
21.03
215.94
30.89
119.68
1.47

i-propanol

70.36
30.29
49.37
75.62
26.60

pyridine

silicone grease
tetrahydrofuran
toluene

triethylamine
a

14.77
66.42

CH3
CH2
CH2
CH3
CH2
CH3
CO
NCH3
NCH3
CH
CH3
CH3
CH3
CH2
CH3
CH2
CH3CO
CO
CH2
CH3
CH3CO
CO
CH2CH3
CH2CH3
CH2
CH2
CH3
CH2(2)
CH2(3)
CH3
CH3
CH3
CH3
CH2(2)
CH2(3)
CH3
CH
CH(2)
CH(3)
CH(4)
CH3
CH2
CH2O
CH3
C(i)
CH(o)
CH(m)
CH(p)
CH3
CH2

59.01
70.51
71.90
59.08
71.84
21.53
171.07
35.28
38.13
162.62
36.50
31.45
40.76
67.14
18.41
58.28
21.04
171.36
60.49
14.19
29.49
209.56
36.89
7.86
63.79
29.76
14.14
22.70
31.64
36.87
50.41
62.50
14.08
22.38
34.16
25.14
64.50
149.90
123.75
135.96
1.04
25.62
67.97
21.46
137.89
129.07
128.26
125.33
11.61
46.25

(CD3)2CO (CD3)2SO
58.77
71.03
72.63
58.45
72.47
21.51
170.61
34.89
37.92
162.79
36.15
31.03
41.23
67.60
18.89
57.72
20.83
170.96
60.56
14.50
29.30
208.30
36.75
8.03
64.26
30.73
14.34
23.28
32.30
37.04
49.77
63.21
14.29
22.98
34.83
25.67
63.85
150.67
124.57
136.56
1.40
26.15
68.07
21.46
138.48
129.76
129.03
126.12
12.49
47.07

57.98
69.54
71.25
58.01
17.07
21.29
169.54
37.38
34.42
162.29
35.73
30.73
40.45
66.36
18.51
56.07
20.68
170.31
59.74
14.40
29.26
208.72
35.83
7.61
62.76
29.20
13.88
22.05
30.95
36.42
48.59
63.28
13.28
21.70
33.48
25.43
64.92
149.58
123.84
136.05
25.14
67.03
20.99
137.35
128.88
128.18
125.29
11.74
45.74

C6D6

CD3CN

CD3OD

D 2O

58.66
70.87
72.35
58.68
72.21
21.16
169.95
34.67
37.03
162.13
35.25
30.72
40.03
67.16
18.72
57.86
20.56
170.44
60.21
14.19
28.56
206.55
36.36
7.91
64.34
30.21
14.32
23.04
31.96
36.88
49.97
61.16
14.25
22.72
34.45
25.18
64.23
150.27
123.58
135.28
1.38
25.72
67.80
21.10
137.91
129.33
128.56
125.68
12.35
46.77

58.90
70.99
72.63
58.89
72.47
21.76
171.31
35.17
38.26
163.31
36.57
31.32
41.31
67.72
18.80
57.96
21.16
171.68
60.98
14.54
29.60
209.88
37.09
8.14
64.22
30.86
14.43
23.40
32.36
37.10
49.90
63.66
14.37
23.08
34.89
25.55
64.30
150.76
127.76
136.89

59.06
71.33
72.92
59.06
72.72
21.32
173.32
35.50
38.43
164.73
36.89
31.61
40.45
68.11
18.40
58.26
20.88
172.89
61.50
14.49
29.39
212.16
37.34
8.09
64.30
31.29
14.45
23.68
32.73
37.00
49.86
63.08
14.39
23.38
35.30
25.27
64.71
150.07
125.53
138.35
2.10
26.48
68.83
21.50
138.85
129.91
129.20
126.29
11.09
46.96

58.67c
70.05c
71.63c
58.67c
71.49c
21.09c
174.57c
35.03c
38.76c
165.53c
37.54c
32.03c
39.39c
67.19c
17.47c
58.05c
21.15c
175.26c
62.32c
13.92c
29.49c
218.43c
37.27c
7.87c
63.17c

26.27
68.33
21.50
138.90
129.94
129.23
126.28
12.38
47.10

36.46c
49.50c
63.22c

24.38c
64.88c
149.18c
125.12c
138.27c
25.67c
68.68c

9.07c
47.19c

See footnotes for Table 1. b 2JPC = 3 Hz. c Reference material; see text.

Reprinted with permission from J. Org. Chem. 1997, 62, 7512-7515

1997 American Chemical Society

37

NMR Formulae

NMR Formulae
NMR Relaxation

Formula

Definitions (SI units)

Mechanisms (isotropic tumbling, SI units)

Remarks

(bold face = vectors)

(see SI section for constants and units)

Factor (0/4) = 10-7 is required

for conversion from cgs-Gauss units to
MKSA (SI) units.

Magnetic Field
Magnetic Force

B = o H
F = Q B

B = magn. flux density, magn. induction (T)

H = magn. field strength (A m1)
o = permeability of vacuum (4 107 H m1)
Q = elec. charge (C); = velocity (m/s)

Nuclear Spin
Spin Angular Mom.
Magn. Moment

I
mI
I = I I I= gI N I

= magnetogyric ratio (rad s1 T1); = h/2

N = B (nuclear magneton); gI = nuclear g factor
mI = quantum no. (-I, -I+1, ...+I)

Zeeman Interaction
Larmor Freq.
Nutation Vector

H = -I B0, E = -mI I B0
0 = I B0, 0 = I B0
= I B

Intramolecular Heteronuclear Dipole-Dipole

Spin I relaxed by Spin S
R1I = EIS rIS-6 [(1/12)J0(I - S) + (3/2)J1(I) + (3/4)J2(I + S)]
R2I = EIS rIS-6 [(1/6)J0(0) + (1/24)J0(I - S) + (3/4)J1(I) +
(3/2)J1(S) + (3/8)J2(I + S)]
where EIS = (0 /4)2 ( I S )2 S(S + 1)
Extreme narrowing: R1I = (4/3) EIS rIS-6 c (c << 1)
For several spins S: use rIS-6
NB: T1I = 1/R1I only when S is saturated

in rad s1, in Hz (m I = 1), = /2

(clockwise precession in lab frame for > 0)

Boltzmann Pop. Diff.

Equil. Magn.

N/N ~ I /2kT (mI = 1)

M0 = B0 [N I22 I(I+1) / 3kT]

N = number of nuclei with spin I

T = temperature (K)

Quantity

r.f. = rot. frame vector (detector freq.) in

direction 0 (-z axis for > 0)
B0 = residual field in r.f.
= precession freq. in r.f. (clockwise in r.f.
for 0 > r. f.)

Rotating Frame (r.f.)

and residual field

B0 = B0 + r.f.
= B0 = 0 - r.f.

Effective RF Field
Amplitude and Tilt
Nutation

1 = B1, Beff = B1 + B0
Beff = [B12 + B02]1/2, tan = B0/B1
eff (in rad) = Beff p
Beff (in Hz) = 1/(490)

B1 = RF field vector in xy plane; nutation is ccw

around eff = Beff; = tilt angle between Beff
and xy-plane; for B0/B1 < 0.1: < 6, Beff B1
p = RF pulse width (s); 90 = 90 pulse

Optimum flip angle

cosopt = exp(-TR/T1)

TR = pulse repetition time

Relaxation rates

spin-lattice: R1 = 1/T1
spin-spin: R2 = 1/T2 = o

o = natural Lorentzian linewidth at half-height

Bulk Susceptibility
Correction

for cylindrical samples with external

ref. in coaxial capillary
corr = obs + C (ref sample)

C = +2/3 (tube perpendicular to B0)

C = 4/3 (tube parallel to B0)

Spin-echo amplitude
in constant B0 gradient

M(2 ) =
M0 exp[-2 /T2 - (2/3)(G)2D 3]

90--180- Hahn echo with gradient G

D = diffusion coeff. in gradient direction

Spin-echo attenuation
in PFG-SE experiment

In (Secho / S0) = -bD

b = (G)2( - /3)

G = B0 gradient pulse amplitude (T/m)

= pulse width; = pulse spacing

Rotational Correlation
Time

Stokes-Einstein Relation
c = (4 r3) / (3kT)

c = rot. correlation time for isotropic tumbling

= viscosity; r = molecular radius (sphere)

Nuclear Oberhauser
Enhancement

MS{I}/MS(0) = 1 + 0.5( I / S)(R1IS/R1S)

(extreme narrowing; SC << 1)

enhancement of spin S due to continuous

irradiation of spin I; R1IS = dipolar relaxation of S
via I; R1S = relaxation of S via all mechanisms

Polarization Transfer

MS{PT}/MS(0) = I / S

PT from I to S via JIS

Lorentzian Lineshape

a() = R2 / [R22 + 2]
d() = / [R22 + 2]

a(), d() = absorption, dispersion signals

= -

38

Spectral Densities for random

isotropic rotation
Jq() = Cq [c /(1 + 2c2)]
(q = 0,1,2)
C0 = 24/15; C1 = 4/15; C2 = 16/15
extreme narrowing: Jq() = Cq c

Intramolecular Homonuclear Dipole-Dipole

Spin Ik relaxed by Spin I1
R1I = EI rkl-6 (3/2) [J1(I) + J2(2I)]
R1pI = EI rkl-6 [(3/8)J0(1) + (15/4)J1(I) + (3/8)J2(2I)]
R2I = EI rkl-6 [(3/8)J0(0) + (15/4)J1(I) + (3/8)J2(2I)]
where EI = (0 /4)2 I4 2 I(I + 1)
Extreme narrowing: R1I = R2I = 2 EI rkl-6 c (c << 1)
For several spins I: use rkl-6
Intermolecular Heteronuclear Dipole-Dipole

Spin I on mol. A relaxed by Spin S on mol. B (C << 1)
R1I = 16 cS EIS / (27 rIS Dtrans)
(pair distribution function = step function)
Intermolecular Homonuclear Dipole-Dipole

Spin I on mol. A relaxed by Spin I on mol. B (C << 1)
R1I = 8cI EI / (9 rII Dtrans)
also found in the literature is:
R1I = (4/3) cI EI (/rII3) [1 + (2rII2/5 Dtrans )]

Spherical
Harmonics

Spherical harmonics up to
rank 2 expressed in polar
and orthogonal Cartesian
coordinates

Y0,0

Y1,0

Y1,1

Y2,0

Y2,1

Y2,2

EIS = (0 /4)2 ( I S )2 S(S + 1)

cS = conc. of spins S
rIS = distance of closest approach
Dtrans = (DA + DB) / 2
EI = (0/4)2 I4 2 I(I + 1)
cI = conc. of spins I
rII = distance of closest approach
= mol. jump time

1
4
3
4 cos
3
i
8 sin e

5
16

(3 cos2 1
15
i
8 cos sin e

15
32

sin2 e2i

=
=

3
4

z
r
3 xiy
8
r
5
2z2 x2 y2
r2
16
15 (xiy)z
8
r2
15 (xiy)2
32
r2

39

NMR Formulae

X-ray Diffractometry Tables

Space Groups

Mechanisms (isotropic tumbling, SI units)

Remarks

Chemical Shift Anisotropy (CSA)

molecular tumbling modulates the interaction of the chem.
shift tensor with the B0 field.
R1 = (2/5) ECSA [c / (1 + 2c2)]
R2 = (1/90) ECSA {8c + [6c + (1 + 2c2)]}

predominant relaxation mech. for nonprotonated X nuclei

ECSA = 2 B02 2
= - (in ppm)
(assuming axial symmetry of tensor)

Quadrupole Relaxation (I > 1/2)

R1 = R2 = (3/40) CI [1 + 2/3] CQF2 c (c << 1)

CI = (2I + 3) / [I2(2I - 1)]

CQF = e2 Q qzz / = quadrupolar
coupling in Hz; = asymmetry param.

Spin-Rotation Interaction (SR)

Relaxation arises from the interaction of the nuclear spin
with magnetic fields generated by the rotation of a
molecular magnetic moment modulated by molecular
collisions:

( 1T )
1

SR

2 I i kT 2
C eff J
3 2

Point groups and space groups without centers of inversion or mirror planes are printed in italics. Those space
groups which are uniquely determinable from the systematic absences and the symmetry of the diffraction pattern
are printed in bold type.
Crystal
System

Point
Group

SG
#

Condensed
Symbol

triclinic

1
-1

1
2

P1
P-1

monoclinic

3
4
5
6
7
8
9
10
11
12
13
14
15

P2
P2(1)
C2
Pm
Pc
Cm
Cc
P2/m
P2(1)/m
C2/m
P2/c
P2(1)/c
C2/c

P121
P 1 2(1) 1
C121
P1m1
P1c1
C1m1
C1c1
P 1 2/m 1
P 1 2(1)/m 1
C 1 2/m 1
P 1 2/c 1
P 1 2(1)/c 1
C 1 2/c 1

16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62

P222
P222(1)
P2(1)2(1)2
P2(1)2(1)2(1)
C222(1)
C222
F222
I222
I2(1)2(1)2(1)
Pmm2
Pmc2(1)
Pcc2
Pma2
Pca2(1)
Pnc2
Pmn2(1)
Pba2
Pna2(1)
Pnn2
Cmm2
Cmc2(1)
Ccc2
Amm2
Abm2
Ama2
Aba2
Fmm2
Fdd2
Imm2
Iba2
Ima2
Pmmm
Pnnn
Pccm
Pban
Pmma
Pnna
Pmna
Pcca
Pbam
Pccn
Pbcm
Pnnm
Pmmn
Pbcn
Pbca
Pnma

P222
P 2 2 2(1)
P 2(1 )2(1) 2
P 2(1) 2(1) 2(1)
C 2 2 2(1)
C222
F222
I222
I 2(1) 2(1) 2(1)
Pmm2
P m c 2(1)
Pcc2
Pma2
P c a 2(1)
Pnc2
P m n 2(1)
Pba2
P n a 2(1)
Pnn2
Cmm2
C m c 2(1)
Ccc2
Amm2
Abm2
Ama2
Aba2
Fmm2
Fdd2
Imm2
Iba2
Ima2
P 2/m 2/m 2/m
P 2/n 2/n 2/n
P 2/c 2/c 2/m
P 2/b 2/a 2/n
P 2(1)/m 2/m 2/a
P 2/n 2(1)/n 2/a
P 2/m 2/n 2(1)/a
P 2(1)/c 2/c 2/a
P 2(1)/b 2(1)/a 2/m
P 2(1)/c 2(1)/c 2/n
P 2/b 2(1)/c 2(1)/m
P 2(1)/n 2(1)/n 2/m
P 2(1)/m 2(1)/m 2/n
P 2(1)/b 2/c 2(1)/n
P 2(1)/b 2(1)/c 2(1)/a
P 2(1)/n 2(1)/m 2(1)/a

2/m

orthorhombic 222

Ii = moment of inertia of the molecule

Ceff = effective spin-rotational coupling constant
J = angular momentum correlation time
With c J =

Ii
, we can introduce the reorientational
6kT

mm2

correlation time and we obtain:

( 1T )
1

SR

1
I 2i
C2eff
c
9 2

Scalar Coupling (SC)

This relaxation mechanism can occur if the nucleus I in
question is scalar coupled (with coupling constant J)
to a second spin (S > ) and the coupling is modulated
by either chemical exchange (SC relaxation of the
first kind) or the relaxation of spin S, e.g. if S > ,
(SC relaxation of the second kind). In this case spin
splittings disappear and single lines are observed.

( 1T )

SC

( )

42 J 2 S (S+1)
SC
SC +
=
3
1 + (I - S)2 2SC
SC

1
T2

SC
82 J 2 S (S+1)
1 + (I - S)2 2SC
3

mmm

SC = e, if exchange time e T1 of either spin (first kind)

SC = T SI (the relaxation time of spin S) if T S1 e, 1/2J
(second kind)
I and S are the resonance of I and S at the magnetic
field in which 1
is measured.

(T )
1,2

40

SC

Full
Symbol

Crystal
System

tetragonal

Point
Group

-4
4/m

422

4mm

-42m

4/mmm

SG
#

Condensed
Symbol

Full
Symbol

63
64
65
66
67
68
69
70
71
72
73
74

Cmcm
Cmca
Cmmm
Cccm
Cmma
Ccca
Fmmm
Fddd
Immm
Ibam
Ibca
Imma

C 2/m 2/c 2(1)/m

C 2/m 2/c 2(1)/a
C 2/m 2/m 2/m
C 2/c 2/c 2/m
C 2/m 2/m 2/a
C 2/c 2/c 2/a
F 2/m 2/m 2/m
F 2/d 2/d 2/d
I 2/m 2/m 2/m
I 2/b 2/a 2/m
I 2(1)/b 2(1)/c 2(1)/a
I 2(1)/m 2(1)/m 2(1)/a

75 P4
76 P4(1)
77 P4(2)
78 P4(3)
79 I4
80 I4(1)
81 P-4
82 I-4
83 P4/m
84 P4(2)/m
85 P4/n
86 P4(2)/n
87 I4/m
88 I4(1)/a
89 P422
90 P42(1)2
91 P4(1)22
92 P4(1)2(1)2
93 P4(2)22
94 P4(2)2(1)2
95 P4(3)22
96 P4(3)2(1)2
97 I422
98 I4(1)22
99 P4mm
100 P4bm
101 P4(2)cm
102 P4(2)nm
103 P4cc
104 P4nc
105 P4(2)mc
106 P4(2)bc
107 I4mm
108 I4cm
109 I4(1)md
110 I4(1)cd
111 P-42m
112 P-42c
113 P-42(1)m
114 P-42(1)c
115 P-4m2
116 P-4c2
117 P-4b2
118 P-4n2
119 I-4m2
120 I-4c2
121 I-42m
122 I-42d
123 P4/mmm
124 P4/mcc
125 P4/nbm

P4
P 4(1)
P 4(2)
P 4(3)
I4
I 4(1)
P -4
I -4
P 4/m
P 4 (2)/m
P 4/n
P 4(2)/n
I 4/m
I 4(1)/a
P422
P 4 2(1) 2
P 4(1) 2 2
P 4(1) 2(1) 2
P 4(2 )2 2
P 4(2) 2(1) 2
P 4(3) 2 2
P 4(3) 2(1) 2
I422
I 4(1) 2 2
P4mm
P4bm
P 4(2) c m
P 4(2) n m
P4cc
P4nc
P 4(2) m c
P 4(2) b c
I4mm
I4cm
I 4(1) m d
I 4(1) c d
P -4 2 m
P -4 2 c
P -4 2(1) m
P -4 2(1) c
P -4 m 2
P -4 c 2
P -4 b 2
P -4 n 2
I -4 m 2
I -4 c 2
I -4 2 m
I -4 2 d
P 4/m 2/m 2/m
P 4/m 2/c 2/c
P 4/n 2/b 2/m

41

X-ray Diffractometry Tables

Crystal
System

trigonal

Point
Group

-3
32

3m

-3m

hexagonal

-6
6/m
622

6mm

-6m

6/mmm

42

X-ray Diffractometry Tables

SG
#

Condensed
Symbol

Full
Symbol

Crystal
System

Point
Group

SG
#

Condensed
Symbol

Full
Symbol

126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142

P4/nnc
P4/mbm
P4/mnc
P4/nmm
P4/ncc
P4(2)/mmc
P4(2)mcm
P4(2)/nbc
P4(2)/nnm
P4(2)/mbc
P4(2)/mnm
P4(2)/nmc
P4(2)/ncm
I4/mmm
I4/mcm
I4(1)/amd
I4(1)/acd

P 4/n 2/n 2/c

P 4/m 2(1)/b 2/m
P 4/m 2(1)/n 2/c
P 4/n 2(1)/m 2/m
P 4/n 2(1)/c 2/c
P 4(2)/m 2/m 2/c
P 4(2)/m 2/c 2/m
P 4(2)/n 2/b 2/c
P 4(2)/n 2/n 2/m
P 4(2)/m 2(1)/b 2/c
P 4(2)/m 2(1)/n 2/m
P 4(2)/n 2(1)/m 2/c
P 4(2)/n 2(1)/c 2/m
I 4/m 2/m 2/m
I 4/m 2/c 2/m
I 4(1)/a 2/m 2/d
I 4(1)/a 2/c 2/d

cubic

23

143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167

P3
P3(1)
P3(2)
R3
P-3
R-3
P312
P321
P3(1)12
P3(1)21
P3(2)12
P3(2)21
R32
P3m1
P31m
P3c1
P31c
R3m
R3c
P-31m
P-31c
P-3m1
P-3c1
R-3m
R-3c

P3
P 3(1)
P 3(2)
R3
P -3
R -3
P312
P321
P 3(1) 1 2
P 3(1) 2 1
P 3(2) 1 2
P 3(2) 2 1
R32
P3m1
P31m
P3c1
P31c
R3m
R3c
P -3 1 2/m
P -3 1 2/c
P -3 2/m 1
P -3 2/c 1
R -3 2/m
R -3 2/c

195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230

P23
F23
I23
P2(1)3
I2(1)3
Pm-3
Pn-3
Fm-3
Fd-3
Im-3
Pa-3
Ia-3
P432
P4(2)32
F432
F4(1)32
I432
P4(3)32
P4(1)32
I4(1)32
P-43m
F-43m
I-43m
P-43n
F-43c
I-43d
Pm-3m
Pn-3n
Pm-3n
Pn-3m
Fm-3m
Fm-3c
Fd-3m
Fd-3c
Im-3m
Ia-3d

P23
F23
I23
P 2(1) 3
I 2(1) 3
P 2/m -3
P 2/n -3
F 2/m -3
F 2/d -3
I 2/m -3
P 2(1)/a -3
I 2(1)/a -3
P432
P 4(2) 3 2
F432
F 4(1) 3 2
I432
P 4(3) 3 2
P 4(1) 3 2
I 4(1) 3 2
P -4 3 m
F -4 3 m
I -4 3 m
P -4 3 n
F -4 3 c
I -4 3 d
P 4/m -3 2/m
P 4/n -3 2/n
P 4(2)/m -3 2/n
P 4(2)/n -3 2/m
F 4/m -3 2/m
F 4/m -3 2/c
F 4(1)/d -3 2/m
F 4(1)/d -3 2/c
I 4/m -3 2/m
I 4(1)/a -3 2/d

168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194

P6
P6(1)
P6(5)
P6(2)
P6(4)
P6(3)
P-6
P6/m
P6(3)/m
P622
P6(1)22
P6(5)22
P6(2)22
P6(4)22
P6(3)22
P6mm
P6cc
P6(3)cm
P6(3)mc
P-6m2
P-6c2
P-62m
P-62c
P6/mmm
P6/mcc
P6(3)/mcm
P6(3)/mmc

P6
P 6(1)
P 6(5)
P 6(2)
P 6(4)
P 6(3)
P -6
P 6/m
P 6(3)/m
P622
P 6(1 )2 2
P 6(5) 2 2
P 6(2) 2 2
P 6(4) 2 2
P 6(3) 2 2
P6mm
P6cc
P 6(3) c m
P 6(3) m c
P -6 m 2
P -6 c 2
P -6 2 m
P -6 2 c
P 6/m 2/m 2/m
P 6/m 2/c 2/c
P 6(3)/m 2/c 2/m
P 6(3)/m 2/m 2/c

m-3

432

-43m

m-3m

Bond Lengths of Main Group Elements

H

99

92

86

152 147 143 135 130

152 154 154 148 144

115 162 157 145 138 131

199 195 190 181 176

199 201 200 194 191

224 219 221 216 213

111 157 158 148 143 137

192 188 185 182 178

193 196 197 195 193

216 213 215 211 210

99

145 148 146 142 138

179 175 173 172 173

180 184 186 185 186

203 200 202 199 199

92

138 143 142 144 142

171 168 167 166 168

173 177 180 179 181

195 193 195 192 193

86

131 137 138 142 148

163 161 160 160 163

166 170 173 173 176

187 185 188 185 186

Al

152 199 192 179 171 163

244 236 227 217 210

239 238 237 229 225

268 261 261 253 249

Si

147 195 188 175 168 161

236 230 222 213 206

234 234 232 225 222

260 255 256 249 245

68

115 111

Al

Si

Cl

Ga

Ge

As

Se

Br

In

Sn

Sb

Te

176 172 174 169 167

143 190 185 173 167 160

227 222 218 210 204

227 229 228 222 219

251 247 249 244 241

Si

135 181 182 172 166 160

217 213 210 206 202

218 220 222 219 216

241 238 240 235 235

Cl

130 176 178 173 168 163

210 206 204 202 202

211 215 217 215 216

234 231 233 230 230

Ga

152 199 193 180 173 166

239 234 227 218 211

238 238 237 230 226

263 259 260 253 250

Ge

154 201 196 184 177 170

238 234 229 220 215

238 240 239 233 230

263 258 260 255 252

As

154 200 197 186 180 173

237 232 228 222 217

237 239 240 235 231

261 257 259 254 253

Se

148 194 195 185 179 173

229 225 222 219 215

230 233 235 232 230

254 250 252 248 248

Br

144 191 193 186 181 176

225 222 219 216 216

226 230 231 230 230

249 246 248 245 245

In

175 223 216 202 195 187

268 260 251 241 234

263 262 260 253 249

292 285 285 277 273

Sn

172 219 213 200 193 185

261 255 247 238 231

259 258 257 250 246

285 280 281 273 270

Sb

174 221 215 202 195 188

261 256 249 240 233

260 260 259 252 248

285 281 282 275 272

Te

169 216 211 199 192 185

253 249 244 235 230

253 255 254 248 245

278 273 275 270 267

167 213 210 199 193 186

249 245 241 235 230

250 252 253 248 245

274 270 272 267 266

Bond valences s may be calculated from experimental bond lengths (d) after Paulings correlation equation
(Pauling, The Nature of Chemical Bond) using this single bond length (d0). The constant b is commonly taken
to be 37 pm.
s = exp

[(d0 d )/ b ]

d = d0 (b ln s)

The single bond lengths are listed in pm. They are calculated from the modified Schomaker-Stevenson equation
(Blom, Haaland, J. Mol. Struc. 128 (1985) 21-27).

Laue Classes and Point Groups

Crystal System

Laue Class

Point Group

Crystal System

Laue Class

Point Group

Triclinic

-1

1
-1

Trigonal/Hexagonal

-3

Monoclinic

2/m

2
m
2/m

6/m

Orthorhombic

mmm

222
mm2
mmm

6/mmm

3
-3
321 (312)
3m1 (31m)
-3m1 (-31m)
6
-6
6/m
622
-62m
6mm
6/mmm

Tetragonal

4/m
4/mmm

4
-4
4/m
422
-42m
4mm
4/mmm

-3m1 (-31m)

Cubic

m-3
m-3m

23
m-3
432
-43m
m-3m

43

Periodic
Table
ofTable
Elements
Periodic
Periodic
Table
of
theofElements
Periodic
Table
ofthe
theElements
Elements
1

Hydrogen

1.01

0.0007

6.94

HH

Li

Hydrogen

0.534

1.01

Hydrogen

9.01

0.0007

6.94

Beryllium
Lithium1.85

6.94

0.534

9.01

Beryllium

74.34
Lithium

K 1.2 0.108

11

22.99

Na

Sodium
K 1.2

1.0

K 1.2

1.0

Kb 1

1.1

19

0.97

25.00
55.08
24.40
39.10

Potassium
K 1.2

3.3

K 1.2

3.3

Kb 1

3.6

0.86

136.67
50.69
118.10

37

85.47

Rb

Magnesium
Sodium1.74

K 1.2
Kb 1
L 1

0.3

Lb 1

0.3

38

1.53

K 1.2

Kb 1

15.0

L 1

1.7

132.91

56

Cs

Caesium
K 1

30.9

L 1

4.3

Lb 1

4.6

87

1.87

16.16
91.80
83.58

Fr

(223)

1.87

L 1

12.0

Lb 1

14.8

29.65
24.06

Analyser crystal

44

Order Number DOC-P84-E00011 V3 2008 Bruker AXS GmbH. Printed in Germany.

Francium

1.74

82.68
Kb 1
81.61

Boron
K 1.2

K 1.2

Energy (keV)

10.81

2.34

0.18

2.70

1.5

K 1.2

1.5

Kb 1

1.5

17.45
131.86
35.31

5 12.01 10.81
7
5

Carbon Boron 2.27

6 14.01 12.01
8
6

10.81

Nitrogen
2.34
Carbon0.001

7 16.00 14.019
7

12.01

Oxygen
2.27
Nitrogen
0.001

8 19.00 16.00
10
8

9 20.18 19.00
9

14.01

0.001
FluorineOxygen
0.001

Helium

16.00

0.001
Neon

Fluorine
0.0009

0.001

4.00

0.0002

Helium

10

0.0002

20.18

10

19.00

Neon

20.18

0.0009

0.18Boron
0.28Carbon
0.39Nitrogen
0.53Oxygen
K 1.2 0.39
K2.34
1.2 70.14
K 1.2 0.53
K2.27
1.2 50.90
K 1.2 0.68
K
1.2 38.91
K 1.2 0.85
K
1.2 0.68
1.2 0.85Neon 30.8 0.0009
107.24
42.51
107.24
70.14
50.90
30.8
38.91 K0.001
0.001
0.001
Fluorine
0.28K 1.2 43.31
0.39K 1.2 33.60
0.53K 1.2 25.10
K 1.2 0.28
1.2 0.39
K 1.2 33.60
K
1.2 0.53
K 1.2 25.10
K
1.2 0.68
K 1.2 90.60
K
1.2 0.85
K 1.2 0.68
K 1.2 0.85K 1.2 69.1
43.31
69.1
0.18
0.28
0.39
0.53
0.68
0.85
K 1.2 K
K 1.2 90.60
42.51
107.24
70.14
50.90
38.91
30.8
0.85
K 1.2 0.28
K 1.2 0.39
K 1.2 0.53
K 1.2 0.68
69.1
14 13 28.09 26.98
15 14 30.97
28.09
16 43.31
15 32.07
30.97
17 33.60
16 35.45
32.07
18 25.10
17 39.95
35.45 90.60
18 K 1.2 39.95
13
26.98
14
28.09
15
30.97
16
32.07
17
35.45
18
39.95
K 1.2

0.28
K 1.2

SiAlAlP Si SiS P PCl S SArCl Cl ArAr

Silicon Aluminium
2.33
K 1.2

Phosphorus
2.70
Silicon 1.82

Sulphur
2.33
Phosphorus
2.07

1.7
1.5Aluminium
1.7Silicon
K 1.2 109.21
K 1.2 2.0
K2.70
1.2 89.56
K 1.2
145.12
109.21

2.0
1.7K 1.2
K 1.2 141.03
K1.7
1.2
144.58
145.12
2.1
Kb 1 83.20
Kb1.7
1
17.45 1.8K 1.2101.67
1.5
1.7
1.5Kb 1 35.31
2.0
1.7Kb 1 30.04
K 1
K 1
K 1 30.04
K1.5
1
K 1 25.88
K1.8
1
131.86
1.5
1.7
K 1
K 1
23 52.00 50.94
25 24 54.94 52.00
26 25 55.85 54.94
27 26 58.93 55.85
28 27 58.69 58.93
29 28 63.55 58.69
30 29 65.41 63.55
31 30 69.72 65.41
32 31 72.64
69.72
33 35.31
32 74.92
72.64
34
47.87
23
50.94
24
52.00
25
54.94
26
55.85
27
58.93
28
58.69
29
63.55
30
65.41
31
69.72
32

Vanadium
2.99
Titanium
6.11

4.5
4.1Scandium
K1.54
1.2 86.12
K 1.2
97.68

Chromium
4.54
Vanadium
7.15

5.0
4.5Titanium
K2.99
1.2 76.92
K 1.2
86.12

4.1K 1.2 40.59

K4.1
1.2
113.0736.67
4.9
4.5K 1.2 87.28
Kb 1
Kb4.1
1
77.25

5.0
4.5K 1.2 36.67
K 1.2 123.17
K4.5
1.2

4.5
K 1.2

Manganese
6.11
Chromium
7.44

Iron
7.15

Manganese
7.87

Cobalt
7.44
Iron

8.56

5.4
5.0Vanadium
K4.54
1.2 69.34
K 1.2
76.92

5.9
5.4Chromium
K6.11
1.2 62.96
K 1.2
69.34

6.4
5.9Manganese
6.4Iron
K7.15
1.2 57.51
K 1.2 6.9
K7.44
1.2 52.79
62.96

5.4
K 1.2

5.9
K 1.2

6.4
K 1.2

5.0K 1.2
K5.0
1.2
123.17
86.12107.11
6.0
5.4K 1.2 69.12
Kb 1 62.35
Kb5.0
1

5.4K 1.2107.11
K5.4
1.2
76.9295.20
6.5
6.0K 1.2 62.35
Kb 1 56.63
Kb5.4
1

5.9K 1.2 95.20

K5.9
1.2
69.3485.73
7.1
6.5K 1.2 56.63
Kb 1 51.72
Kb5.9
1

Nickel
7.87
Cobalt 8.91

K 1.2
57.51

6.4K 1.2 85.73

K6.4
1.2
62.96 77.89
7.7
7.1K 1.2 51.72
Kb 1
Kb6.4
1
47.46

6.9
K 1.2

Copper
8.56
Nickel 8.93

Zinc
8.91

5.4
Kb 1

39 91.22 88.91
41
39

40 92.91 91.22
42
40

41 95.94 92.91
43 42 (98) 95.94
44 43 101.07 (98)
45
41
92.91
42
95.94
43

Copper 7.13

Gallium
8.93
Zinc

7.5
6.9Cobalt
K7.87
1.2 48.67
K 1.2
52.79

8.0
7.5Nickel
K8.56
1.2 45.02
K 1.2
48.67

8.6
8.0Copper
K8.91
1.2 41.80
K 1.2
45.02

7.5
K 1.2

8.0
K 1.2

8.6
K 1.2

6.9K 1.2 77.89

K6.9
1.2
57.5171.26
8.3
7.7K 1.2 47.46
Kb 1 43.72
Kb6.9
1
85.73
0.9
0.8Kb 1 33.77
L 1 30.70
L7.71

7.5K 1.2 71.26

K7.51.2
52.7965.55
8.9
8.3K 1.2 43.72
Kb 1 40.45
Kb7.5
1

97.68
4.9K 1.2 77.25
Kb4.5
1
50.69
45.20
40.5969.12
36.67
123.17
107.11
95.20
77.89
0.4
0.3Kb 1 82.68
0.5
0.4Kb 1 69.50
0.5
0.6
0.6
0.6Kb 1 46.33
0.7
0.6Kb 1 41.45
0.8
0.7Kb 1 37.30
0.9
L 1 69.50
L4.0
1
L 1 59.83
L4.5
1
L 1 52.35
L4.9
1
L 1 46.33
L5.4
1
L 1 41.45
L6.0
1
L 1
L6.5
1
L 1 33.77
L7.11
L 1 28.06
L8.3
1
37.30
118.10
100.21
87.28 0.5Kb 1 59.83
77.25 0.5Kb 1 52.35
69.12
62.35
56.63
51.72
47.46 0.9Kb 1 30.70
0.4
0.3L 1 81.61
0.5
0.4L 1 68.67
0.5
0.5
0.6
0.5L 1 51.49
0.6
0.6L 1 45.49
0.7
0.6L 1 40.65
0.8
0.9
1.0
0.9L 1 30.08
Lb 1 68.67
Lb0.3
1
Lb 1 58.97
Lb0.4
1
Lb 1
Lb
1
Lb 1 45.49
Lb0.5
1
Lb 1 40.65
Lb0.6
1
Lb 1 36.60
Lb0.6
1
Lb 1 33.12
Lb0.7
1
Lb 1 30.08
Lb0.8
1
Lb 1
Lb0.9
1
27.45
0.5
L 1 58.97
82.68
69.5051.49
59.83
52.35
46.33
41.45 0.7L 1 36.60
37.30 0.8L 1 33.12
33.77
7.5
8.0
7.5
K
1.2
K
1.2
K
1.2
K
134.33
117.85
134.33
0.3
Lb 1
81.61 Lb 1 0.4 68.67 Lb 1 0.5 58.97 Lb 1 0.5 51.49 Lb 1 0.6 45.49 Lb 1 0.6 40.65 Lb 1 0.7 36.60 Lb 1 0.8 33.12 Lb 1 0.91.2
8.3
8.3K 1.2112.81
Kb 1
Kb7.5
1
112.81 Kb 1 8.9Kb 1 101.26

Yttrium
1.53
Strontium
4.47

13.4Rubidium
K 1.2
25.15
26.61
13.4K 1.2 37.99
K
1.2
35.85
13.4
15.8
15.0K 1.2 23.75
Kb 1 22.42
Kb
1
13.4
1.8
1.7
L 1 103.45
L
1
15.0
Kb 1 113.68
1.9
1.8L 1 108.08
Lb 1 98.53
Lb1.7
1
14.1
13.4Lb 1 62.00
K 1.2 58.31
K1.8
1.2
15.8
15.0K 1.2 54.79
Kb 1 51.54
Kb
1
13.4
14.1
K 1.2

Kb 1
L 1
Lb 1
K 1.2
Kb 1

K 1.2
Kb 1

1.7
1.5K 1.2 17.45
K 1.2 144.58
K1.5
1.2
1.8
1.5K 1.2131.86
Kb 1 101.67
Kb1.5
1

Chlorine
1.82
Sulphur
0.003

Argon
2.07
Chlorine
0.002

2.3
2.0Phosphorus
2.3Sulphur
K2.33
1.2 75.85
K 1.2 2.6
K1.82
1.2 65.49
K 1.2
89.56
75.85

2.3
2.0K 1.2141.03
K 1.2 110.69
K2.0
1.2
109.21
2.5
2.1K 1.2 83.20
Kb 1 70.28
Kb2.0
1
144.58
2.3
2.0Kb 1 25.88
K 1 22.53
2.1
101.67
2.0
K 1
30.04
33 78.96
74.92
35
72.64
33

2.3K 1.2110.69
K2.3
1.2
89.5692.76
2.5K 1.2 70.28
Kb2.3
1
141.0360.49
2.3Kb 1 22.53
K 1
2.5
83.20
2.3
K 1
25.88
34 79.90
78.96
36
74.92
34
2.6
K 1.2
2.8
Kb 1

0.003

3.0
2.6Chlorine
K2.07
1.2 57.32
65.49

2.6K 1.2 92.76

2.6
75.8579.86
2.8K 1.2 60.49
2.6
110.6952.79
70.28 Kb 1 2.8
22.53
35 83.80 79.90
78.96
35
3.0
K 1.2
3.2
Kb 1

5.91

Germanium
7.13
Gallium5.32

9.2
8.6Zinc 41.80
K8.93
1.2 38.91
K 1.2

Arsenic
5.91
Germanium
5.78

Selenium
5.32
Arsenic4.81

Bromine
5.78
Selenium
3.12

Krypton
4.81
Bromine
0.003

3.12

9.9
9.2Gallium
9.9Germanium
10.5Arsenic
11.2Selenium
11.9Bromine
K7.13
1.2 36.32
K 1.2 10.5
K5.91
1.2 33.99
K 1.2 11.2
K5.32
1.2 31.89
K 1.2 11.9
K5.78
1.2 29.96
K 1.2 12.6
K4.81
1.2 28.21
38.91
36.32
33.99
31.89
29.96

8.0K 1.2 65.55

8.6K 1.2 60.58
9.9K 1.2 52.31
10.5K 1.2 48.83
11.2K 1.2 45.71
K8.0
1.2 9.2
K 1.2 56.20
K8.6
1.2 9.9
K 1.2 52.31
K9.2
1.2 10.5
K 1.2 48.83
K9.9
1.2 11.2
K 1.2 45.71
K
1.2 11.9
K 1.2 42.88
K
1.2 12.6
K 1.2 40.32
10.5
11.2
11.9
48.6760.58
45.02
41.80 9.2K 1.2 56.20
38.91
36.32
33.99
31.89 11.9K 1.2 42.88
9.6
8.9K 1.2 40.45
10.3
9.6K 1.2 37.52
11.0
10.3K 1.2 34.90
11.7
11.0K 1.2 32.56
12.5
11.7K 1.2 30.44
13.3
12.5K 1.2 28.52
14.1
13.3K 1.2 26.79
Kb 1
Kb8.0
1
Kb 1 34.90
Kb8.6
1
Kb 1 32.56
Kb9.2
1
Kb 1 30.44
Kb9.9
1
Kb 1 28.52
Kb
1
Kb 1 26.79
Kb
1
Kb 1 25.20
37.52
10.5
11.2
11.9

71.26
0.9Kb 1 28.06
L8.9
1
43.7225.74
1.0L 1 27.45
Lb0.9
1
30.7025.18
8.6
8.0Lb 1 117.85
K 1.2 105.87
K1.0
1.2
30.08
9.6
8.9K 1.2101.26
Kb 1 91.98
Kb8.0
1
134.33
8.3
8.9
Kb 1
Kb 1
44 102.91 101.07
46 45 106.42 102.91
47 46 107.87
106.42
48 112.81
47 112.41
107.87
49
(98)
44
101.07
45
102.91
46
106.42
47
1.0
L 1
1.0
Lb 1

65.55
1.0Kb 1 25.74
L9.6
1
40.4523.69
1.0L 1 25.18
Lb1.0
1
28.0623.12
9.2
8.6Lb 1 105.87
K 1.2 96.35
K1.0
1.2
27.45
10.3
9.6K 1.2 91.98
Kb 1 84.24
Kb8.6
1
117.85
9.6
Kb 1
101.26
48 114.82
112.41
50
107.87
48
1.1
L 1
1.1
Lb 1

60.58
1.1Kb 1 23.69
L
1
10.3
37.5221.88
1.1L 1 23.12
Lb1.1
1
25.7421.33
9.9
9.2Lb 1 96.35
K 1.2 88.44
K1.1
1.2
25.18
11.0
10.3K 1.2 84.24
Kb 1
Kb9.2
1
77.64
105.87
10.3
Kb 1
91.98
49 118.71
114.82
51
112.41
49
1.2
L 1
1.2
Lb 1

56.20
1.2Kb 1 21.88
L
1
11.0
34.9020.25
1.2L 1 21.33
Lb1.2
1
23.6919.71
10.5
9.9Lb 1 88.44
K 1.2 81.69
K1.2
1.2
23.12
11.7
11.0K 1.2 77.64
Kb 1 71.90
Kb9.9
1
96.35
11.0
Kb 1
84.24
50 121.76
118.71
52
114.82
50
1.3
L 1
1.3
Lb 1

52.31
1.3Kb 1 20.25
L
1
11.7
32.5618.82
1.3L 1 19.71
Lb1.3
1
21.8818.28
11.2
10.5Lb 1 81.69
K 1.2 75.84
K1.3
1.2
21.33
12.5
11.7K 1.2 71.90
Kb 1 66.86
Kb
1
10.5
88.44
11.7
Kb 1
77.64
51 127.60
121.76
53
118.71
51
1.4
L 1
1.4
Lb 1

48.83
1.4Kb 1 18.82
L
1
12.5
30.44 17.52
1.4L 1 18.28
Lb1.4
1
20.2516.99
11.9
11.2Lb 1 75.84
K 1.2 70.69
1.4
19.71
13.3
Kb 1 62.39
11.2
81.69 12.5K 1.2 66.86
12.5
Kb 1
71.90
52 126.90 127.60
54
121.76
52

45.71
1.5Kb 1 17.52
13.3
28.52126.81
1.5L 1 16.99
1.5
18.82120.14
K 1.2 11.9Lb 1 70.69
1.5
18.28
13.3K 1.2 62.39
Kb 1
11.9
75.84
13.3
Kb 1
66.86
53 131.29 126.90
127.60
53

1.5
L 1

1.6
L 1

1.5
Lb 1

1.6
Lb 1

87.62

Zirconium
2.64
Yttrium6.51

88.91

Niobium
4.47
Zirconium
8.57

91.22

Molybdenum
6.51
Niobium
10.22

Technetium
8.57
Molybdenum
11.5 10.22
Ruthenium
Technetium
12.37

Rhodium
11.5
Ruthenium
12.41

12.37
Palladium
Rhodium
12.02

12.41
Silver Palladium
10.55

12.02
Cadmium
Silver 8.69

10.55
Indium Cadmium
7.31

Tin
8.69

Indium 7.29

Antimony
7.31
Tin

6.64

Tellurium
7.29
Antimony
6.23

Iodine
6.64
Tellurium
4.93

Xenon
6.23
Iodine 0.005

4.93

14.9
14.1Strontium
14.9Yttrium
15.8Zirconium
16.6Niobium
17.5Molybdenum
18.4Technetium
19.3Ruthenium
20.2Rhodium
21.2Palladium
22.2Silver
23.1Cadmium
24.2Indium
25.2Tin 13.99
26.4Antimony
27.4Tellurium
28.6Iodine
K1.53
1.2 23.79
K 1.2 15.8
K2.64
1.2 22.50
K 1.2 16.6
K4.47
1.2 21.35
K 1.2 17.5
K6.51
1.2 20.28
K 1.2 18.4
K8.57
1.2 19.29
K 1.2 19.3
K
1.2 18.37
K 1.2 20.2
K11.5
1.2 17.51
K 1.2 21.2
K
1.2 16.71
K 1.2 22.2
K
1.2 15.96
K 1.2 23.1
K
1.2 15.27
K 1.2 24.2
K
1.2 14.61
K 1.2 25.2
K8.69
1.2 13.99
K 1.2 26.4
K7.31
1.2 13.41
K 1.2 27.4
K7.29
1.2 12.87
K 1.2 28.6
K6.64
1.2 12.35
K 1.2 29.7
K6.23
1.2 11.85
25.15
23.79
22.50
21.35
20.28
19.29
18.37
17.51
16.71
15.96
15.27
14.61
13.41
12.87
12.35
10.22
12.37
12.41
12.02
10.55
14.9
14.1K 1.2 35.85
14.9K 1.2 33.90
15.8K 1.2 32.04
16.6K 1.2 30.38
18.4K 1.2 27.42
19.3K 1.2 26.10
20.2K 1.2 24.87
22.2K 1.2 22.66
23.1K 1.2 21.66
24.2K 1.2 20.72
25.2K 1.2 19.84
26.4K 1.2 19.01
27.4K 1.2 18.23
28.6K 1.2 17.50
K 1.2 33.90
K
1.2 15.8
K 1.2 32.04
K
1.2 16.6
K 1.2 30.38
K
1.2 17.5
K 1.2 28.84
K
1.2 18.4
K 1.2 27.42
K
1.2 19.3
K 1.2 26.10
K
1.2 20.2
K 1.2 24.87
K
1.2 21.2
K 1.2 23.73
K
1.2 22.2
K 1.2 22.66
K
1.2 23.1
K 1.2 21.66
K
1.2 24.2
K 1.2 20.72
K
1.2 25.2
K 1.2 19.84
K
1.2 26.4
K 1.2 19.01
K
1.2 27.4
K 1.2 18.23
K
1.2 28.6
K 1.2 17.50
K
1.2 29.7
K 1.2 16.81
14.1
14.9
15.8
16.6
17.5
18.4
19.3
20.2
21.2
22.2
23.1
24.2
25.2
26.4
27.4
28.6
26.61
25.15
23.79
22.50
21.35 17.5K 1.2 28.84
20.28
19.29
18.37
17.51 21.2K 1.2 23.73
16.71
15.96
15.27
14.61
13.99
13.41
12.87
16.7
15.8K 1.2 22.42
17.7
16.7K 1.2 21.19
18.6
17.7K 1.2 20.07
19.6
18.6K 1.2 19.03
20.6
19.6K 1.2 18.06
21.7
20.6K 1.2 17.17
22.7
21.7K 1.2 16.34
23.8
22.7K 1.2 15.57
24.9
23.8K 1.2 14.85
26.1
24.9K 1.2 14.18
27.3
26.1K 1.2 13.55
28.5
27.3K 1.2 12.96
29.7
28.5K 1.2 12.41
31.0
29.7K 1.2 11.89
32.3
31.0K 1.2 11.40
33.6
32.3K 1.2 10.94
Kb 1
Kb
1
Kb 1 20.07
Kb
1
Kb 1 19.03
Kb
1
Kb 1 18.06
Kb
1
Kb 1
Kb
1
Kb 1 16.34
Kb
1
Kb 1 15.57
Kb
1
Kb 1 14.85
Kb
1
Kb 1 14.18
Kb
1
Kb 1 13.55
Kb
1
Kb 1 12.96
Kb
1
Kb 1 12.41
Kb
1
Kb 1
Kb
1
Kb 1
Kb
1
Kb 1
Kb
1
Kb 1
21.19
17.17
11.89
11.40
10.94
10.50
14.1
14.9
15.8
16.6
17.5
18.4
19.3
20.2
21.2
22.2
23.1
24.2
25.2
26.4
27.4
28.6

37.99
1.9
1.8Kb 1 103.45
L 1 95.07
L
1
15.8
23.75
2.0
Lb 1 90.57
Lb1.8
1
113.68 1.9L 1 98.53
14.9
14.1Lb 1 58.31
K 1.2 54.95
K1.9
1.2
108.08
16.7
15.8K 1.2 51.54
Kb 1 48.57
Kb
1
14.1
62.00
15.0
15.8
Kb 1
Kb 1
55 137.33
132.91
57 54.79
56 138.91
137.33
72
55
132.91
56

Argon

0.002

K
1.2 3.0Argon
57.32
0.003

0.002

K 1.2 3.0K 1.2 79.86

3.0
65.49
57.32
3.2K 1.2 52.79
Kb 1
3.0
92.76
79.86
60.49 Kb 1 3.2 52.79
36
83.80
79.90
36
83.80

Krypton

0.003

K3.12
1.2 12.6Krypton
28.21

0.003

12.6
29.96 12.6K 1.2 40.32
14.1K 1.2 25.20
Kb 1
12.6
K 1.2

42.88
L 1
26.79
Lb 1
17.52
16.99
70.69
62.39
54

28.21
40.32
1.6Kb 1 126.81
14.1
25.20
1.6L 1 120.14
1.6
126.81
1.6
Lb 1
120.14
131.29

35.85
2.0
1.9Kb 1 95.07
L 1
L
1
87.96
16.7
22.42
2.1
2.0L 1 90.57
Lb 1 83.76
Lb1.9
1
103.45
15.8
14.9Lb 1 54.95
K 1.2 51.75
K2.0
1.2
98.53
17.7
16.7K 1.2 48.57
Kb 1 45.28
Kb
1
14.9
58.31
16.7
Kb 1
51.54
57 178.49
138.91
73

33.90
2.2
L 1 81.81
L
1
17.7
21.19 2.0Kb 1 87.96
2.3
2.1L 1 83.76
Lb 1
Lb2.0
1
77.84
95.07
16.6
15.8Lb 1 51.75
K 1.2 48.95
K2.1
1.2
90.57
18.6
17.7K 1.2 45.28
Kb 1 43.39
Kb
1
15.8
54.95
17.7
Kb 1
48.57
72180.95
178.49
74

32.04
2.3
2.2Kb 1 81.81
L 1 76.41
L
1
18.6
20.07
2.4
Lb 1 72.63
Lb2.2
1
87.96 2.3L 1 77.84
17.5
16.6Lb 1 48.95
K 1.2 46.39
K2.3
1.2
83.76
19.6
18.6K 1.2 43.39
Kb 1
Kb
1
16.6
51.75 41.11
18.6
Kb 1
45.28
73183.84
180.95
75

30.38
2.4
2.3Kb 1 76.41
L 1 71.62
L
1
19.6
19.03
2.5
2.4L 1 72.63
Lb 1
Lb2.3
1
81.81 67.98
18.4
17.5Lb 1 46.39
K 1.2 44.03
K2.4
1.2
77.84
20.6
19.6K 1.2 41.11
Kb 1 39.01
Kb
1
17.5
48.95
19.6
Kb 1
43.39
74 186.21
183.84
76

28.84
27.42
2.6
2.4Kb 1 71.62
2.7
L 1
L
1
L 1 63.46
L
1
67.33
20.6
21.7
18.06
17.17 2.6Kb 1 67.33
2.7
2.5L 1 67.98
2.8
Lb 1 63.82
Lb2.4
1
Lb 1 60.05
Lb2.6
1
76.41
71.62 2.7L 1 63.82
19.3
18.4Lb 1 44.03
19.3Lb 1 41.84
K 1.2 41.84
K2.5
1.2 20.2
K 1.2 39.82
K2.7
1.2
72.63
67.98
21.7
20.6K 1.2 39.01
22.7
21.7K 1.2 37.07
Kb 1
Kb
1
Kb 1 35.51
Kb
1
37.07
18.4
19.3
46.39
44.03
20.6
21.7
Kb 1
Kb 1
41.11
75 190.23
186.21
77 39.01
76 192.22
190.23
78
183.84
75
186.21
76

26.10
2.8
2.7Kb 1 63.46
L 1 59.95
L
1
22.7
16.34
3.0
Lb 1 56.63
Lb2.7
1
67.33 2.8L 1 60.05
21.2
20.2Lb 1 39.82
K 1.2 37.94
K2.8
1.2
63.82
23.8
Kb 1 33.60
Kb
1
20.2
41.84 22.7K 1.2 35.51
22.7
Kb 1
37.07
77 195.08
192.22
79

24.87
3.0
2.8Kb 1 59.95
L 1 56.75
L
1
23.8
15.57
3.2
3.0L 1 56.63
Lb 1 53.50
Lb2.8
1
63.46
22.2
21.2Lb 1 37.94
K 1.2 36.19
K3.0
1.2
60.05
24.9
23.8K 1.2 33.60
Kb 1 32.04
Kb
1
21.2
39.82
23.8
Kb 1
35.51
78 196.97
195.08
80

23.73
3.1
3.0Kb 1 56.75
L 1 53.82
L
1
24.9
14.85
3.3
3.2L 1 53.50
Lb 1 50.63
Lb3.0
1
59.95
23.1
22.2Lb 1 36.19
K 1.2 34.65
K3.2
1.2
56.63
26.1
Kb 1 30.59
Kb
1
22.2
37.94 24.9K 1.2 32.04
24.9
Kb 1
33.60
79200.59
196.97
81

22.66
3.3
3.1Kb 1 53.82
L 1 51.12
L
1
26.1
14.18
3.5
3.3L 1 50.63
Lb 1
Lb3.1
1
47.99
56.75
24.2
23.1Lb 1 34.65
K 1.2 33.04
K3.3
1.2
53.50
27.3
26.1K 1.2 30.59
Kb 1 29.24
Kb
1
23.1
36.19
26.1
Kb 1
32.04
80204.37
200.59
82

21.66
3.4
3.3Kb 1 51.12
L 1 48.64
L
1
27.3
13.55
3.7
Lb 1 45.56
Lb3.3
1
53.82 3.5L 1 47.99
25.2
24.2Lb 1 33.04
K 1.2 31.62
K3.5
1.2
50.63
28.5
27.3K 1.2 29.24
Kb 1
Kb
1
27.97
24.2
34.65
27.3
Kb 1
30.59
81 207.20
204.37
83

20.72
3.6
3.4Kb 1 48.64
L 1 46.34
L
1
28.5
12.96
3.8
Lb 1 43.31
Lb3.4
1
51.12 3.7L 1 45.56
26.4
25.2Lb 1 31.62
K 1.2 30.28
K3.7
1.2
47.99
29.7
28.5K 1.2 27.97
Kb 1 26.78
Kb
1
25.2
33.04
28.5
Kb 1
29.24
82208.98
207.20
84

19.84
3.8
3.6Kb 1 46.34
L 1 44.20
L
1
29.7
12.41
4.0
3.8L 1 43.31
Lb 1
Lb3.6
1
41.21
48.64
27.5
26.4Lb 1 30.28
K 1.2 29.02
K3.8
1.2
45.56
31.0
Kb 1 25.67
Kb
1
26.4
31.62 29.7K 1.2 26.78
29.7
Kb 1
27.97
83 (209)
208.98
85

19.01
3.9
L 1 42.22
L
1
31.0
11.89 3.8Kb 1 44.20
4.2
Lb 1 39.27
Lb3.8
1
46.34 4.0L 1 41.21
28.6
27.5Lb 1 29.02
K 1.2 27.84
4.0
43.31
32.3
31.0K 1.2 25.67
Kb 1 24.62
27.5
30.28
31.0
Kb 1
26.78
84 (210)
(209)
86

18.23
4.1
L 1 40.37
32.3
11.40 3.9Kb 1 42.22
4.4
4.2L 1 39.27
Lb 1
37.42
3.9
44.20
K 1.2 28.6Lb 1 27.84
4.2
41.21
32.3K 1.2 24.62
Kb 1
28.6
29.02
32.3
Kb 1
25.67
85 (222)
(210)
(209)
85

54

126.90

Xenon

131.29

0.005

K4.93
1.2 29.7Xenon
11.85

0.005

29.7
12.35 29.7K 1.2 16.81
33.6K 1.2 10.50
Kb 1
29.7
K 1.2

11.85
17.50
16.81
L 1
33.6
10.94 4.1Kb 1 40.37
10.50
4.4L 1 37.42
Lb 1
4.1
42.22
40.37
39.27 Lb 1 4.4
37.42
27.84
24.62
86
(222)
(210)
86
(222)

BaCsCsLaBaBaHfLaLaTaHfHfWTaTaReWWOsReReIrOsOsPt Ir IrAuPtPtHgAuAuTlHgHg
PbTl TlBiPbPbPoBi BiAtPoPoRnAtAt RnRn

Barium Caesium
3.59
32.1
K 1

L 1

4.5
L 1

Lb 1

4.8
Lb 1

88

Lanthanium
1.87
Barium 6.15

57

137.33

72

138.91

Hafnium
3.59
Lanthanium
13.31

Tantalum
6.15
Hafnium
16.65

178.49

87 (226) (223)
89
87

88 (227) (226)
88

89

Lb 1

(227)

73

13.31
Tungsten
Tantalum
19.25

30.9Caesium
33.4
32.1Barium
55.8
33.4
57.6
55.8
K 1
K1.87
1 14.96
K 1
K3.59
1
K 1
K6.15
1
15.54
16.16
15.54
8.95
14.96
8.68
8.95
Lanthanium
Hafnium
4.3K 1 91.80
4.7
4.5K 1 87.16
7.9
4.7K 1 82.90
8.2
7.9K 1 45.87
L
1
L 1 82.90
L
1
L 1 45.87
L
1
L 1 44.41
L
1
87.16
30.9
32.1
33.4
55.8
16.16
15.54
14.96
4.6L 1 83.58
5.0
9.0
9.3
9.0L 1 39.90
Lb4.3
1
Lb 1 75.27
Lb4.5
1
Lb 1 39.90
Lb4.7
1
Lb 1 38.47
Lb7.9
1
79.24
91.80 4.8L 1 79.24
87.16 5.0L 1 75.27
82.90
1.6
1.7
1.6
M
1
M
1
M
1
M
119.17
112.11
119.17
4.6
Lb 1
83.58 Lb 1 4.8 79.24 Lb 1 5.0 75.27 Lb 1 9.01
7.9
7.9M 1121.27
L 1
L1.6
1
121.27 L 1 8.1L 1 115.36
9.0
9.0L 1 99.46
Lb 1
Lb7.9
1
99.46 Lb 1 9.3Lb 1 94.92
9.0

180.95

57.6Tantalum
K
1
8.68
13.31

8.2K 1 44.41
L
1
57.6
8.9543.01
9.7
9.3L 1 38.47
Lb 1
Lb8.2
1
37.12
45.87
1.8
1.7Lb 1 112.11
M 1 106.03
M
9.31
39.90
8.4
8.1M 1115.36
L 1 110.13
L1.7
1
119.17
9.7
9.3L 1 94.92
Lb 1 90.75
Lb8.1
1
121.27
99.46 Lb 1 9.3
8.4
L 1

74

16.65
Rhenium
Tungsten
21.02
16.65

19.25
OsmiumRhenium
22.61

Tungsten

8.4
L 1
43.01
8.6841.68
10.0
9.7L 1 37.12
Lb 1 35.82
Lb8.4
1
44.41
1.8
1.8Lb 1 106.03
M 1 100.66
M
9.71
38.47
8.7
8.4M 1110.13
L 1 105.43
L1.8
1
112.11
10.0
9.7L 1 90.75
Lb 1 86.90
Lb8.4
1
115.36
94.92 Lb 1 9.7
8.7
L 1

19.25

21.02
Iridium Osmium
22.65

Rhenium

8.7
L 1
40.42
41.68
10.4
Lb 1 34.59
Lb8.7
1
43.01 10.0L 1 35.82
1.9
1.8Lb 1 100.66
M 1 95.64
M
10.01
37.12
8.9
8.7M 1105.43
L 1 101.16
L1.8
1
106.03
10.4
10.0L 1 86.90
Lb 1 83.33
Lb8.7
1
110.13
90.75 Lb 1 10.0
8.9
L 1

21.02

190.23

77

22.61
Platinum
Iridium21.46

Osmium

8.9
L 1
39.21
40.42
10.7
Lb 1 33.42
Lb8.9
1
41.68 10.4L 1 34.59
2.0
1.9Lb 1 95.64
M 1 91.50
M
10.41
35.82
9.2
8.9M 1101.16
L 1
L1.9
1
97.24
100.66
10.7
10.4L 1 83.33
Lb 1
Lb8.9
1
80.01
105.43
86.90 Lb 1 10.4
9.2
L 1

22.61

192.22

22.65
Gold

Iridium

9.2
L 1
38.06
39.21
11.1
10.7L 1 33.42
Lb 1 32.29
Lb9.2
1
40.42
2.0
2.0Lb 1 91.50
M 1 87.53
M
10.71
34.59
9.4
9.2M 1 97.24
L 1 93.62
L2.0
1
95.64
11.1
10.7L 1 80.01
Lb 1 76.91
Lb9.2
1
101.16
83.33 Lb 1 10.7
9.4
L 1

78

Platinum
19.28
22.65

195.08

79

21.46
MercuryGold 13.53

Platinum

9.4
L 1
36.96
38.06
11.4
11.1L 1 32.29
Lb 1
Lb9.4
1
31.22
39.21
2.1
2.0Lb 1 87.53
M 1 83.83
M
11.11
33.42
9.7
9.4M 1 93.62
L 1 90.27
L2.0
1
91.50
11.4
Lb 1 73.98
Lb9.4
1
97.24 11.1L 1 76.91
80.01 Lb 1 11.1
9.7
L 1

21.46

196.97

80

19.28
ThalliumMercury
11.86

Gold

9.7
L 1
35.90
36.96
11.8
11.4L 1 31.22
Lb 1 30.19
Lb9.7
1
38.06
2.1
2.1Lb 1 83.83
M 1 80.49
M
11.41
32.29
10.0
9.7M 1 90.27
L 1
L2.1
1
87.13
87.53
11.8
11.4L 1 73.98
Lb 1
Lb9.7
1
71.22
93.62
76.91 Lb 1 11.4
10.0
L 1

19.28

200.59

13.53
Lead

Mercury

10.0
L 1
34.92
35.90
12.2
11.8L 1 30.19
Lb 1 29.20
Lb
1
10.0
36.96
2.3
2.1Lb 1 80.49
M 1 77.30
M
11.81
31.22
10.3
10.0M 1 87.13
L 1 84.20
L2.1
1
83.83
12.2
11.8L 1 71.22
Lb 1 68.62
Lb
1
10.0
90.27
73.98 Lb 1 11.8
10.3
L 1

81

Thallium
11.34
13.53

204.37

11.86
BismuthLead

Thallium

10.3
L 1
33.93
34.92
12.6
12.2L 1 29.20
Lb 1 28.25
Lb
1
10.3
35.90
2.3
2.3Lb 1 77.30
M 1 74.41
M
12.21
30.19
10.6
10.3M 1 84.20
L 1 81.45
L2.3
1
80.49
12.6
Lb 1 66.16
Lb
1
10.3
87.13 12.2L 1 68.62
71.22 Lb 1 12.2
10.6
L 1

11.86

82

9.81

207.20

83

11.34
Polonium
Bismuth9.32

Lead

10.6
L 1
33.00
33.93
13.0
12.6L 1 28.25
Lb 1
Lb
1
27.34
10.6
34.92
2.4
2.3Lb 1 74.41
M 1 71.67
12.6
29.20
10.8
10.6M 1 81.45
L 1 78.86
L2.3
1
77.30
13.0
12.6L 1 66.16
Lb 1 63.82
Lb
1
10.6
84.20
68.62 Lb 1 12.6
10.8
L 1

11.34

208.98

84

Astatine
9.81
Polonium
7.00

Bismuth

10.8
L 1
32.11
33.00
13.4
13.0L 1 27.34
Lb 1 26.47
Lb
1
10.8
33.93
2.4Lb 1 71.67
M 1
13.0
28.25
11.1
10.8M 1 78.86
L 1 76.41
2.4
74.41
13.4
13.0L 1 63.82
Lb 1
10.8
81.4561.59
66.16 Lb 1 13.0
11.1
L 1

9.81

Radon
9.32
Astatine0.01

Polonium

11.1
31.26
13.9
13.4L 1
Lb 1 25.64
33.00
27.34 Lb 1
L 1
71.67 11.1
13.4L 1
Lb 1
78.86
63.82 Lb 1
11.4
L 1

9.32

7.00

Astatine

Radon
7.00

0.01

Radon

0.01

11.7
11.4
L 1
L 1 30.44
32.11
31.26 L 1 11.7 30.44
14.3
Lb
1
Lb 1 24.84
Lb 1
26.47
11.1
11.4
11.7
32.11 13.9L 1 25.64
31.26 14.3L 1 24.84
30.44
13.4
26.47 Lb 1 13.9 25.64 Lb 1 14.3 24.84
76.41
61.59
11.1
76.41
13.4
61.59

RaFr FrAcRaRa AcAc

Lanthanides,Lanthanides,
Actinides: Actinides:
Lanthanides, Actinides:
Ce PrCeCe
NdPrPr
Pm
NdNd
Sm
PmPm
EuSm
GdEuEuTbGdGd
DyTbTb
HoDyDyErHoHo
TmErErYbTmTm
LuYbYb LuLu
Sm

RadiumFrancium5.5
Lb 1

3.7K 1.2 45.20

K3.7
1.2
136.6740.59
4.5
4.0K 1.2100.21
Kb 1
Kb3.7
1
87.28
4.1
K 1.2

L3.6
1
Lb 1

14.1
K 1.2

K 1.2

L 1

B
1.24
Aluminium

Titanium
1.54
Scandium
4.54

4.1
3.7Calcium
K0.86
1.2 97.68
K 1.2
113.07

37 87.62 85.47
39 38 88.91 87.62
40
37
85.47
38

Strontium
Rubidium
2.64

K 1

HeHe
C B BN C CO N NF O ONeF F NeNe
0.0002

SrRbRbYSrSrZr Y YNbZrZr
Mo
NbNb
TcMoMo
RuTcTcRhRuRu
PdRhRh
AgPdPd
CdAgAgInCdCd
SnIn InSbSnSnTeSbSbI TeTeXe I I XeXe

12.3
L 1
15.2
Lb 1

(223)

Actinium
1.87
Radium
10.07

5.5

89

(226)

Actinium

(227)

10.07

12.0Francium
12.7
12.3Radium
L 1
L1.87
1 28.17
28.89
29.65
28.89 L 15.5 12.7Actinium
28.17 10.07
58
140.12
14.8L 1 24.06
15.7
15.2L 1 23.31
15.7L 1 22.59
Lb
1
Lb 1 22.59
Lb 1
23.31
12.0
12.3
12.7
29.65
28.89
28.17
14.8
Lb 1
24.06 Lb 1 15.2 23.31 Lb 1 15.7 22.59

Name, materialAnalyser crystal

Order Number DOC-P84-E00011 V3 2008 Bruker AXS GmbH. Printed in Germany.

15.0

Magnesium

Scandium
0.86
Calcium2.99

3.3K 1.2 50.69

K3.3
1.2
45.20
4.0
3.6K 1.2118.10
Kb 1 100.21
Kb3.3
1
3.7
K 1.2

26.61
37.99
23.75
113.68
108.08
62.00
54.79

Kb 1

0.97

3.7
3.3Potassium
K 1.2 113.07
K 1.2
136.67

K 1.2

13.4

1.8

Spectral
line
12
24.31

22.99

He

4.00

CaK KScCaCaTiScScV Ti TiCrV VMnCrCrFeMnMn

CoFeFeNiCoCo
CuNiNiZnCuCu
GaZnZn
GeGaGa
AsGeGe
SeAsAsBrSeSeKrBrBr KrKr

CalciumPotassium
1.54

13.4

13.4

74.34

24.31

1.0Sodium
1.2 1.3Magnesium
20.70
25.00 K0.97
20.70
1.74
1.0K 1.2 55.08
K 1.2 1.3
K 1.2 136.72
K 1.2 1.3K 1.2
136.72
1.0
1.3
25.00
20.70
1.3
1.1K 1.2 24.40
1.3
Kb 1
Kb 1 20.00
Kb
1
1.0
1.3
55.08 K 1.2 20.00
136.72
1.1
Kb 1
24.40 Kb 1 1.3 20.00
20 19 40.08 39.10
21 20 44.96 40.08
22 21 47.87 44.96
23 22 50.94 47.87
24
19
39.10
20
40.08
21
44.96
22

K 1.2

K 1.2

12

1.3
K 1.2

K 1.2

K 1.2

Lb 1

11 24.31 22.99
11

1.24
= l (nm) =
1.2442.51
l (nm) =E (keV)
E (keV)
Bromine 3.12
Bromine 3.12
E13 (keV)
26.98
3.12
Spectral
11.9
11.9
K 1.2 line
K 1.2Bromine
29.96
29.96
Spectral line
11.9 angle
K 1.2 Bragg
29.96
(2 q)
Bragg angle (2nl
q) = 2d sinnl
Al
q = 2d sin q
Bragg angle (2 q)
nl = 2d sin q 145.12
Energy (keV) Energy (keV)

1.85

Mg
NaNa MgMg

Rubidium

55

Order Number DOC-P84-E00011 V3 2008 Bruker AXS GmbH. Printed in Germany.

12

79.90
79.90

35

4.00

Helium

Density (g/cm3) Density (g/cm3)l (nm)

Density (g/cm3)

1.85

K
1.2 0.108
74.34
0.534
Beryllium

79.90
35

Br Br
Br

9.01

BeLi Li BeBe

K 1.2 0.108

35

0.0007

Lithium

Atomic numberAtomic number

Atomic weight Atomic weight
Atomic number
Atomic weight

1.01

Name,
2d-value
material
(nm)

2d-value (nm)

Cerium

XS-B

La/B4C multilayer

XS-B
La/B4C multilayer
19.0
Analyser crystal
Name, material

19.0

2d-value
(nm)
4.8
L 1

XS-C

Ti02/C multilayer

XS-C

Ti02/C multilayer
12.0
XS-B
La/B4C multilayer

12.0

L 1 19.0 4.8

XS-N

Ni/BN multilayer

XS-N

Ni/BN multilayer
11.0
XS-C
Ti02/C multilayer

11.0

Lb 1 12.0 5.3

XS-55

W/Si multilayer

XS-55

W/Si multilayer
5.5
XS-N
Ni/BN multilayer

5.5

11.0

XS-CEM

Specific structure

XS-CEM XS-55
Specific structure
2.75
W/Si multilayer

TIAP

Thallium biphthalate TIAP

ADP

Ammonium dihydrogen
ADPphosphate
Ammonium
1.064
dihydrogen
phosphate
TIAP
Thallium
biphthalate

PET

Pentaerythrite

PET

Thallium2.576
biphthalate
XS-CEM
Specific structure

2.75
2.576

232.04

Th

2.576

0.874
0.874
ADPPentaerythrite
Ammonium dihydrogen phosphate

1.064

InSb

Indium antimonide InSb

0.748
PETIndium antimonide
Pentaerythrite

0.748 Thorium
0.874

Ge

Germanium

Ge

0.653
InSbGermanium
Indium antimonide

0.653

LiF (200)

Lithium fluoride

LiF (200) Ge Lithium fluoride

0.403
Germanium

0.403

LiF (220)

Lithium fluoride

LiF (220) LiF (200)

Lithium fluoride
0.285
Lithium fluoride

0.285 L 1 0.403
13.0

LiF (420)

Lithium fluoride

LiF (420) LiF (220)

Lithium fluoride
0.180
Lithium fluoride

0.180 Lb 1 0.285
16.2

Lithium fluoride

58 140.91 140.12
60 59 144.24 140.91
61 60 (145) 144.24
62 61 150.36 (145)
63
58
140.12
59
140.91
60
144.24
61

Praseodymium
Cerium 6.77
L 1

5.0
L 1

L 1

5.0
L 1

Lb 1

5.5
Lb 1

5.5

902.75

1.064

LiF (420)

6.77

128.13
79.00
71.61

59

L 1
L 1
Lb 1

13.0

0.748

13.0

0.653

16.2

0.180

11.72

39.22
27.46
21.90
64.12
50.29

91

Samarium
7.01
Promethium
7.52

Europium
7.26
Samarium
5.24

Gadolinium
7.52
Europium
7.90

Terbium
5.24
Gadolinium
8.23

Dysprosium
7.90
Terbium8.55

Holmium
8.23
Dysprosium
8.80

Erbium
8.55
Holmium
9.07

Thulium
8.80
Erbium 9.32

Ytterbium
9.07
Thulium6.97

Lutetium
9.32
Ytterbium
9.84

6.97

4.8Cerium
5.2
5.0Praseodymium
5.4
5.2Neodymium
5.6
5.4Promethium
5.9
5.6Samarium
6.1
5.9Europium
6.3
6.1Gadolinium
6.5
6.3Terbium
6.7
6.5Dysprosium
7.0
6.7Holmium
7.2
7.0Erbium
7.4
7.2Thulium
7.7
7.4Ytterbium
L 1
L6.77
1 112.66
L 1
L6.77
1 106.48
L 1
L 7.01
1 101.12
L 1
L7.26
1 96.23
L 1
L7.52
1 91.87
L 1
L5.24
1
L 1
L7.90
1 84.15
L 1
L8.23
1 80.73
L 1
L8.55
1
L 1
L8.80
1 74.63
L 1
L9.07
1 71.89
L 1
L9.32
1 69.31
119.69
128.13
119.69
112.66
106.48
101.12
96.23
87.87
91.87
87.87
84.15
77.58
80.73
77.58
74.63
71.89
4.8L 1 79.00
5.2
5.0L 1 75.41
5.4
5.2L 1 72.12
5.6
5.4L 1 69.03
5.9
5.6L 1 66.22
6.1
5.9L 1 63.55
6.3
6.1L 1 61.09
6.5
6.7
7.0
6.7L 1 54.53
7.2
7.0L 1 52.60
7.4
7.7
7.4L 1 49.06
L4.8
1
L 1 72.12
L5.0
1
L 1 69.03
L5.2
1
L 1 66.22
L5.4
1
L 1 63.55
L5.6
1
L 1 61.09
L5.9
1
L 1 58.78
L6.1
1
L 1 56.59
L6.3
1
L 1 54.53
L6.5
1
L 1 52.60
L6.7
1
L 1 50.78
L7.01
L 1 49.06
L7.21
L 1
75.41
7.4
128.13
119.69
112.66
106.48
101.12
96.23
91.87 6.3L 1 58.78
87.87 6.5L 1 56.59
84.15
80.73
77.58 7.2L 1 50.78
74.63 47.42
5.3L 1 71.61
5.7
5.5L 1 68.23
6.0
5.7L 1 65.10
6.2
6.0L 1 62.19
6.5
6.2L 1 59.49
6.7
6.5L 1 56.96
7.0
6.7L 1 54.59
7.2
7.0L 1 52.36
7.5
7.2L 1 50.27
7.8
7.5L 1 48.30
8.1
7.8L 1 46.43
8.4
8.1L 1 44.67
8.7
8.4L 1 42.99
Lb4.8
1
Lb 1
Lb5.0
1
Lb 1 62.19
Lb5.2
1
Lb 1 59.49
Lb5.4
1
Lb 1 56.96
Lb5.6
1
Lb 1 54.59
Lb5.9
1
Lb 1 52.36
Lb6.1
1
Lb 1 50.27
Lb6.3
1
Lb 1 48.30
Lb6.5
1
Lb 1 46.43
Lb6.7
1
Lb 1 44.67
Lb7.0
1
Lb 1 42.99
Lb7.2
1
Lb 1
68.23
65.10
41.40
7.4
79.00
75.41
72.12
69.03
66.22
63.55
61.09
58.78
56.59
54.53
52.60
50.78
7.4
7.7
7.4Lb 1 136.36
L7.81
L8.1
1
L 1 128.12
136.36
5.3
5.5
5.7
6.0
6.2
6.5
6.7
7.0
7.2
7.5
8.4
Lb 1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
Lb
1
71.61
68.23
65.10
62.19
59.49
56.96
54.59
52.36
50.27
48.30
46.43
44.67
8.4
8.4L 1 110.04
Lb1
110.04 Lb1 8.7Lb1 104.46
7.4

90 231.04 232.04
92 91238.03 231.04
93 92 (237) 238.03
94 93 (244) (237)
95
90
232.04
91
231.04
92
238.03
93

174.47

71

94 (243) (244)
96
94

95 (247) (243)
97
95

96 (247) (247)
98
96

97 (251) (247)
99
97

Lutetium

174.47

9.84

7.7Lutetium
L6.97
1
69.31

7.7
71.89 7.7L 1 47.42
7.7
49.06 8.7L 1 41.40
7.7Lb 1 128.12
L 1
8.7
42.99
8.7L 1 104.46
Lb1
7.7
136.36
8.4
8.7
Lb1
98 (252) (251)
100 99 (257) (252)
101 100 (258) (257)
102 101 (259) (258)
103 102 (262)
(259) 110.04
103 Lb1 (262)
(247)
98
(251)
99
(252)
100
(257)
101
(258)
102
(259)
103
L 1
Lb 1

13.3
L 1

L 1

13.3
L 1

Lb 1

16.7
Lb 1

L 1

13.3
L 1

Lb 1

16.7
Lb 1

11.72
UraniumProtactinium
18.45 15.37
Neptunium
Uranium
20.25

18.45
Plutonium
Neptunium
19.84

(237)

20.25
Americium
Plutonium
13.69

(244)

19.84
Curium Americium
13.51

(243)

13.69
Berkelium
Curium14.79

(247)

13.51
Californium
Berkelium
15.1

14.79
Einsteinium
Californium
13.5

Fermium
15.1
Einsteinium

13.0Thorium
13.6
13.3Protactinium
14.0
13.6Uranium
14.3
14.0Neptunium
14.6
14.3Plutonium
15.0
14.6Americium
15.3
15.0Curium
15.7
15.3Berkelium
15.7Californium
L 1
L
1
L
1 36.38
L 1
L 1
L
1 35.50
L 1
L
1 34.65
L 1
L
1 33.84
L 1
L
1 33.04
L 1
L
1 32.38
1
38.23
39.22
37.29
38.23
37.29
36.38
35.50
34.65
33.84
33.04 L14.79
32.38 15.1
11.72
15.37
18.45
20.25
19.84
13.69
13.51
13.6 14.3

13.0L 1 27.46
13.6
13.3L 1 26.79
14.0
13.6L 1 26.14
14.6
14.3L 1 24.90
15.0
14.6L 1 24.32
15.3
15.0L 1 23.76
15.7
15.3L 1 23.20
15.7L 1 22.68
L
1
L 1 26.14
L
1
L 1 25.51
L 1 24.90
L
1
L
1
L 1 23.76
L
1
L 1 23.20
L
1
L 1 22.68
L 1
26.79
24.32
13.0
13.3
14.0
14.3
14.6
15.0
15.3
15.7
39.22
38.23
37.29 14.0L 1 25.51
36.38
35.50
34.65
33.84
33.04
32.38
16.2L 1 21.90
17.2
17.8
17.2L 1 20.59
18.3
17.8L 1 19.96
18.8
18.3
19.4
18.8L 1 18.81
20.0
19.4L 1 18.26
20.6
20.0L
20.6L 1 17.15.7
Lb
1
Lb 1 20.59
Lb
1
Lb 1 19.96
Lb
1
Lb 1 19.39
Lb
1
Lb 1 18.81
Lb
1
Lb 1 18.26
Lb
1
Lb 1
Lb
1
Lb 1 17.
Lb 1
21.24
19.39
17.74
221 17.74
22 22.68
13.0
13.3
13.6
14.0
14.3
14.6
15.0
15.3
27.46 16.7L 1 21.24
26.79
26.14
25.51
24.90
24.32
23.76
23.20
13.0
13.6
13.3
13.6
L
1
L
1
L
1
62.39
16.2
16.7
17.2
Lb 1 64.12
Lb 1 62.39
21.9060.75
21.24 Lb 1 60.75
20.59 Lb 1 17.8 19.96 Lb 1 18.3 19.39 Lb 1 18.8 18.81 Lb 1 19.4 18.26 Lb 1 20.0 17.74 Lb 1 20.6 17. 22
16.2L 1 50.29
17.2
16.7L 1 48.68
17.2L 1 47.13
Lb
1
Lb 1
Lb 1
48.68
47.13
13.0
13.3
13.6
64.12
62.39
60.75
16.2
Lb 1
50.29 Lb 1 16.7 48.68 Lb 1 17.2 47.13

Mendelevium
13.5
Fermium

Einsteinium

13.5

Nobelium
Mendelevium Lawrencium
Nobelium

Fermium

Mendelevium

Nobelium

Lawrencium

Lawrencium

45

9.84

69.31
47.42
41.40
128.12
104.46

PaThThUPaPa
NpU UPuNpNp
Am
PuPu
Cm
Am
BkCm
CfBkBkEsCfCf
FmEsEs
Md
FmFm
No
MdMd
LrNoNo Lr Lr
Am
Cm

Protactinium
Thorium
15.37
L 1

Neodymium
6.77
Praseodymium
7.01
Promethium
6.77
Neodymium
7.26

62 151.96 150.36
64 63 157.25 151.96
65 64 158.93 157.25
66 65 162.50 158.93
67 66 164.93 162.50
68 67 167.26 164.93
69 68 168.93 167.26
70 69 173.04 168.93
71 70 174.47 173.04 71
62
150.36
63
151.96
64
157.25
65
158.93
66
162.50
67
164.93
68
167.26
69
168.93
70
173.04

(145)

(262)

X-ray Diffractometry Tables

EPR/ENDOR Frequency Table

Conversion from the 2 Bragg angle using Ag, Mo and Cu radiation to

resolution and vice versa.
Calculations based on Braggs Law: 2 d sin = n

For , the mean of 1 and 2 (2/3 1 + 1/3 2) was taken, resulting in following wavelengths:
Ag
0.56083
Mo
0.71073
Cu
1.54178

Spin Nat. Abund.

I
[%]

(Half-life)

calc. X-Band
g = / (I N)
g N / ge B
ENDOR Freq.
[MHz at 0.350 T]
(free nucleus)

1/2

1
2
3

H
H
H

1/2 99.9885
14.9021186 5.58569468
1 0.0115 2.28756617 0.857438228
1/2 (12.32 y)
15.8951945 5.95792488

10.2076432

3.8260854

Quadrupole
Moment Q
[fm2 =
0.01 barn]

1.040669 E03
1.519270 E03
2.332173 E04 0.286
1.620514 E03

2Ag ()

2Mo ()

2Cu ()

d ()

sin /

2Ag ()

2Mo ()

d ()

sin /

He

1/2 0.000134

13.21

14.07

118.84

10.000

0.050

150.00

164.77

0.664

0.754

13.63

14.61

110.00

18.845

0.057

153.32

169.30

0.625

0.800

16.43

18.15

117.74

15.000

0.100

153.82

170.00

0.620

0.807

6
7

Li
Li

1 7.59 2.193146 0.8220473

3/2 92.41 5.791961 2.1709750

17.24

19.18

120.00

14.439

0.113

160.00

178.64

0.561

0.892

Be

3/2 100.0 2.09429

17.89

10.00

121.80

14.077

0.123

160.96

180.00

0.553

0.904

10.00

12.68

127.73

13.217

0.155

167.83

190.00

0.503

0.995

10
11

B
B

3 19.9 1.601318 0.600214927

3/2 80.1 4.782045 1.792433

10.73

13.61

129.78

13.000

0.167

168.23

190.59

0.500

1.000

13

1/2 1.07 3.747940 1.404824

3.821023 E04

10.80

13.70

130.00

12.979

0.168

170.00

193.25

0.489

1.023

12.88

16.34

135.92

12.500

0.200

174.38

100.00

0.464

1.078

14
15

N
N

1 99.636 1.077197 0.40376100

1/2 0.364 1.511043
0.56637768

1.098202 E04 2.044

1.540508 E04

14.29

18.14

140.00

12.254

0.222

180.00

109.09

0.436

1.146

15.75

20.00

144.26

12.046

0.244

180.54

110.00

0.434

1.153

17

5/2 0.038 2.02098

16.12

20.47

145.34

12.000

0.250

184.60

117.05

0.417

1.200

19

1/2 100.0

17.69

22.47

150.00

11.824

0.274

186.22

120.00

0.410

1.219

10

21

Ne

3/2 0.27 1.177076

19.37

24.62

155.10

11.667

0.300

189.02

125.35

0.400

1.250

20.00

25.43

157.03

11.615

0.310

190.00

127.30

0.397

1.261

11

22
23

Na
Na

3 (2.6019 y) 1.5527 0.5820

3/2 100.0 3.944334 1.4784371

20.96

26.65

160.00

11.542

0.324

191.31

130.00

0.392

1.275

12

25

Mg

5/2 10.00 0.91290

21.55

27.41

161.85

11.500

0.333

195.72

140.00

0.378

1.322

23.57

30.00

168.31

11.373

0.364

199.32

150.00

0.368

1.359

13

27

Al

5/2 100.0 3.886082 1.4566028

24.09

30.66

170.00

11.344

0.372

100.00

152.24

0.366

1.366

14

29

Si

1/2 4.685 2.96293

25.93

33.03

176.15

11.250

0.400

101.99

160.00

0.361

1.386

15

31

1/2 100.0 6.03801 2.26320

6.15575 E04

27.04

34.47

180.00

11.199

0.417

103.47

168.56

0.357

1.400

16

33

3/2 0.75 1.145104 0.429214

1.16743 E04 6.78

29.81

38.05

190.00

11.090

0.459

103.64

170.00

0.357

1.402

30.00

38.29

190.72

11.083

0.461

104.20

180.00

0.355

1.407

31.31

40.00

195.80

11.039

0.481

110.00

0.342

1.461

17

35
36
37

Cl
Cl
Cl

3/2 75.76 1.461790 0.5479162

2 (3.01 E5 y) 1.71476 0.642735
3/2 24.24 1.216786 0.4560824

1.490294 E04 8.165

1.748195 E04 1.80
1.240513 E04 6.435

32.36

41.36

100.00

11.006

0.497

120.00

0.324

1.544

32.57

41.63

100.87

11.000

0.500

127.62

0.313

1.600

18

39

Ar

7/2 (269 y) 1.21

34.67

44.37

110.00

10.941

0.531

130.00

0.309

1.616

36.72

47.06

120.00

10.890

0.562

138.36

0.300

1.667

38.50

49.39

130.00

10.851

0.588

140.00

0.298

1.676

19

39
40
41

K
K
K

3/2 93.258 0.696337 0.2610049

4 0.0117 0.865803
0.324525
3/2 6.730 0.382209 0.143261827

38.96

50.00

132.92

10.841

0.595

150.00

0.290

1.722

39.33

50.48

135.36

10.833

0.600

160.00

0.285

1.756

20

41
43

Ca
Ca

7/2 (1.02 E5 y) 1.215637

7/2 0.135 1.004386

39.97

51.34

140.00

10.820

0.609

170.00

0.281

1.776

21

45

Sc

7/2 100.0 3.625677 1.358996

40.00

51.37

140.19

10.820

0.610

180.00

0.280

1.783

41.04

52.75

149.00

10.800

0.625

22

47
49

Ti
Ti

5/2 7.44 0.84144

7/2 5.41 0.84166

41.14

52.88

150.00

10.798

0.626

41.98

54.00

160.00

10.783

0.639

23

50
51

V
V

6 0.250 1.487665 0.5576148

7/2 99.750 3.924649 1.4710588

42.49

54.67

170.00

10.774

0.646

42.66

54.90

180.00

10.771

0.649

24

53

Cr

3/2 9.501 0.844019

25

53
55

Mn
Mn

7/2 (3.74 E6 y) 3.8296 1.4354

5/2 100.0 3.701688 1.38748716

46

46.23

59.67

10.714

0.700

46.48

60.00

10.711

0.704

47.23

61.02

10.700

0.714

11.3519357

4.25499544

0.784993

0.757516

14.01648 5.253736
0.441198

0.34218
1.11058

0.454

0.4556517
0.3764694
0.31539
0.315477

0.31636

1.157329 E03
2.235912 E04 0.0808
5.904902 E04 4.01
2.13513 E04 5.288
1.632543 E04 8.459
4.875293 E04 4.059

2.06039 E04 2.558

1.428980 E03
1.20003 E04 10.155
1.583 E04
4.021247 E04 10.4
9.3071 E05 19.94
3.961859 E04 14.66
3.02070 E04

1.234 E04
7.099152 E05 5.85
8.82686 E05 7.3
3.896623 E05 7.11
1.239341 E04 6.7
1.023971 E04 4.08
3.696376 E04 22.0
8.5784 E05 30.2
8.58076 E05 24.7
1.516674 E04 21
4.001178 E04 5.2
8.6048 E05 15 or 2.8
3.9043 E04
3.773869 E04 33
47

EPR/ENDOR Frequency Table

Z

26

57

Fe

1/2 2.119 0.483548 0.18124600

27

59
60

Co
Co

7/2 100.0 3.527 1.322

5 (1925 d) 2.027 0.7598

28

61

Ni

3/2 1.1399 1.33399

1.3600 E04

16.2

29

63
65

Cu
Cu

3/2 69.15 3.961568 1.484897

3/2 30.85 4.2359 1.5877

4.038817 E04
4.318525 E04

22.0
20.4

30

67

Zn

5/2 4.102 0.933986 0.35008196

9.521988 E05

15

31

69
71

Ga
Ga

3/2 60.108 3.58672 1.34439

3/2 39.892 4.55726 1.70818

32

73

Ge

9/2 7.76 0.521409

33

75

As

3/2 100.0 2.56025 0.959647

34

77
79

Se
Se

1/2 7.63 2.855058 1.0701486

7/2 (2.95 E5 y) 0.7760
0.2909

2.910730 E04
7.911 E05

80

35

79
81

Br
Br

3/2 50.69 3.746454 1.404267

3/2 49.31 4.038433 1.513708

3.819508 E04
4.117181 E04

30.5
25.4

36

83
85

Kr
Kr

9/2 11.500 0.575479

9/2 (10.756 y) 0.596

5.86701 E05
6.075 E05

25.9
43.3

37

85
87

Rb
Rb

5/2 72.17 1.444247 0.5413406

3/2 27.83 4.894398 1.834545

38

87

Sr

Spin

NA [%]

ENDOR Freq.

9/2 7.00 0.648363

g = / (I N)

EPR/ENDOR Frequency Table

0.50001

0.1954373

0.215704
0.2233

g N / ge B
3.596 E04
2.067 E04

52

123
125

Te
Te

53

127
129

I
I

5/2 100.0 3.00222 1.125308

7/2 (1.57 E7 y) 1.9979 0.7489

3.060760 E04
2.0368 E04

71
48

54

129
131

Xe
Xe

1/2 26.4006 4.15114

1.555952
3/2 21.2324 1.230549 0.461241

4.232082 E04
1.254545 E04

11.4

55

133
134
135
137

Cs
Cs
Cs
Cs

7/2 100.0 1.968173 0.7377214

4 (2.0652 y) 1.9967 0.74843
7/2 (2.3 E6 y) 2.0828 0.78069
7/2 (30.07 y) 2.163 0.8109

2.006551 E04 0.343

2.0357 E04 38.9
2.12341 E04 5.0
2.205 E04 5.1

56

133
135
137

Ba
Ba
Ba

1/2 (10.51 y) 4.11749

1.54334
3/2 6.592 1.491586 0.559085
3/2 11.232 1.66716 0.62489

4.19778 E04
1.520672 E04
1.69967 E04

57

137
138
139

La
La
La

7/2 (6 E4 y) 2.054 0.7700

5 0.090 1.981533 0.7427292
7/2 99.910 2.121403 0.7951559

2.094 E04
2.020172 E04
2.1627690 E04

59

141

Pr

5/2 100.0 4.5625 1.71016

60

143
145

Nd
Nd

7/2 12.2 0.8118

7/2 8.3 0.5000

61

147

Pm

7/2 (2.623 y) 1.97 0.737

2.00 E04

74

33.5

62

147
149
151

Sm
Sm
Sm

7/2 14.99 0.6211

7/2 13.82 0.5120
5/2 (90 y) 0.3874

6.332 E05
5.220 E05
3.949 E05

25.9
7.5
71

17.6

63

151
152
153
154
155

Eu
Eu
Eu
Eu
Eu

5/2 47.81 3.70487 1.38868

3 (13.537 y) 1.7253 0.6467
5/2 52.19 1.6353 0.6130
3 (8.593 y) 1.783
0.6683
5/2 (4.753 y) 1.62 0.608

3.77711 E04
1.759 E04
1.667 E04
1.818 E04
1.65 E04

90.3
271
241
280
240

64

155
157

Gd
Gd

3/2 14.80 0.4575

3/2 15.65 0.5999

0.1715
0.2249

4.664 E05
6.116 E05

65

157
158
159

Tb
Tb
Tb

3/2 (71 y) 3.57 1.34

3 (180 y) 1.563 0.5860
3/2 100.0 3.5821 1.3427

3.64 E04
1.594 E04
3.6520 E04

66

161
163

Dy
Dy

5/2 18.889 0.512

0.192
5/2 24.896 0.718 0.269

5.22 E05
7.32 E05

67

165

Ho

7/2 100.0 3.150 1.181

3.211 E04

358

68

167

Er

7/2 22.869 0.4298

0.1611

4.382 E05

357

69

169
171

Tm
Tm

1/2 100.0 1.23

1/2 (1.92 y) 1.22

0.462
0.456

1.257 E04
1.240 E04

70

171
173

Yb
Yb

1/2 14.28 2.6341 0.98734

5/2 16.13 0.72555
0.27196

2.6855 E04
7.3970 E05

280

71

173
174
175
176

Lu
Lu
Lu
Lu

7/2 (1.37 y) 1.74 0.651

1 (3.31 y) 5.1 1.9
7/2 97.41 1.7016 0.6378
7 2.59 1.208 0.4527

1.772 E04
5.2 E04
1.735 E04
1.231 E04

349
497

42
44

17.1
10.7

5.315759 E05

19.6

2.61017 E04

31.4

1.472409 E04
4.989836 E04

39

89

1/2 100.0 0.733223

0.2748308

7.475208 E05

40

91

Zr

5/2 11.22 1.39118

0.521448

1.41830 E04

41

93

Nb

9/2 100.0 3.6583 1.37122

42

95
97

Mo
Mo

5/2 15.90 0.9756

5/2 9.56 0.9962

43

99

Tc

9/2 (2.1 E5 y) 3.3703 1.2633

44

99
101

Ru
Ru

5/2 12.76 0.684

5/2 17.06 0.764

45

103
105

Rh
Rh

1/2 100.0 0.47169

0.17680
7/2 (35.36 h) 3.39 1.27

3.72963 E04

27.6
13.35

32

9.9462 E05 2.2

1.016 E04 25.5
3.4360 E04

12.9

6.97 E05
7.79 E05

7.9
45.7

4.8088 E05
3.46 E04

46

105

Pd

5/2 22.33 0.685

0.257

47

107
109

Ag
Ag

1/2 51.839 0.606574

1/2 48.161 0.69734

0.2273593
0.26138

6.184016 E05
7.1094 E05

48

111
113

Cd
Cd

1/2 12.80 3.174203

1/2 12.22 3.320483

1.1897722
1.2446018

3.236098 E04
3.385231 E04

49

113
115

In
In

9/2 4.29 3.2779 1.2286

9/2 95.71 3.2850 1.2313

3.3418 E04
3.3490 E04

50

115
117
119

Sn
Sn
Sn

1/2 0.34 4.9027

1/2 7.68 5.34136
1/2 8.59 5.5881

1.8377
2.00208
2.09456

4.9983 E04
5.44552 E04
5.69706 E04

51

121
123
125

Sb
Sb
Sb

5/2 57.21 3.5893 1.34536

7/2 42.79 1.9436 0.72851
7/2 (2.75856 y) 2.00 0.75

3.65929 E04
1.9815 E04
2.04 E04

48

3.6567 E04
4.6461 E04

6.61005 E05

0.256
0.286

4.92977 E05

0.243023

0.3657
0.3734

Q [fm2]

6.98 E05

66

79.9
81

36 or 45
49

Spin

NA [%]

ENDOR Freq.

1/2 0.89 3.932218

1/2 7.07 4.740899

g = / (I N)

g N / ge B

1.4738956
1.7770102

4.008894 E04
4.833345 E04

0.3043
0.1874
0.2328
0.1919
0.1452

Q [fm2]

16.0
24.5
26
45
20

4.65152 E04 5.89

8.2764 E05
5.0979 E05

63
33

127
135
141
270
143.2
251
265

49

EPR/ENDOR Frequency Table

Spin

NA [%]

ENDOR Freq.

g = / (I N)

EPR Tables

72

177
179

Hf
Hf

7/2 18.60 0.6049 0.2267

9/2 13.62 0.380
0.142

6.166 E05 337

3.87 E05 379

73

181

Ta

7/2 99.988 1.8069 0.67729

1.8422 E04 317

74

183

1/2 14.31 0.628478 0.2355695

75

185
187

Re
Re

5/2 37.40 3.4012 1.2748

5/2 62.60 3.4359 1.2879

76

187
189

Os
Os

1/2 1.96 0.344971 0.12930378

3/2 16.15 1.173760 0.439955

77

191
193

Ir
Ir

3/2 37.3 0.26804 0.10047

3/2 62.7 0.2912 0.1091

78

195

Pt

1/2 33.832 3.25229 1.21904

g N / ge B

Q [fm2]

6.407328 E05
3.4675 E04 218
3.5029 E04 207
3.516974 E05
1.196648 E04 85.6
2.7326 E05 81.6
2.9684 E05 75.1
3.31570 E04

79

197

Au

3/2 100.0 0.26351 0.098772

80

199
201

Hg
Hg

1/2 16.87 2.699312 1.011771

3/2 13.18 0.996420
0.3734838

2.751947 E04
1.015850 E04 38.6

2.6865 E05 54.7

81

203
204
205

Tl
Tl
Tl

1/2 29.52 8.656069 3.24451580

2 (3.78 y) 0.12 0.045
1/2 70.48 8.741211 3.2764292

8.824859 E04
1.22 E05
8.911661 E04

82

207

Pb

1/2 22.1 3.1065 1.1644

3.1670 E04

207
209

Bi
Bi

9/2 (32.9 y) 2.419 0.9069

9/2 100.0 2.437 0.9134

2.4667 E04 58
2.4844 E04 51.6

84

209

Po

1/2 (102 y) 3.63 1.36

3.70 E04

86

211

Rn

1/2 (14.6 h) 3.207 1.202

3.269 E04

87

212

Fr

5 (20 min) 2.47 0.924

88

225

Ra

1/2 (14.9 d) 3.916

89

227

Ac

3/2 (21.77 y) 2.0 0.73

1.99 E04 170

90

229

Th

5/2 (7.34 E3 y) 0.491 0.184

5.00 E05 430

91

231

Pa

3/2 100.0
(3.25 E4 y) 3.57 1.34

3.64 E04

92

233
235

U
U

93

237

94

239
241

Magn. Moment of the electron

e = ge S = ge / 2 (ge defined as negative)
alternatively: e = ge / 2 (with ge positive)
= e = Bohr magneton

Magn. Moment for nucleus n with spin In

n = gn In = n In
= N = nuclear magneton

Resonance Condition - EPR

e = |g| B0 / h
e [GHz] = 13.996246 |g| B0 [T]
B0 [T] = 0.071447730 e [GHz] / |g|
|g| = 0.071447730 e [GHz] / B0 [T]
|g| = 3.04198626 e [GHz] / H2O [MHz]

Resonance Condition - NMR

n = |gn| B0 / h = |n|B0 / 2
for 1H:
H2O [MHz] = 42.5763875 B0 [T]
B0 [T] = 0.0234871970 H2O [MHz]

Hyperfine Coupling
A [MHz] = 2.99792458 104 A [cm1]

= 13.996246 |g| A [mT]

= 1.3996246 |g| A [G]

A [cm1] = 0.333564095 104 A [MHz]

= 4.6686451 104 |g| A [mT]

= 0.46686451 104 |g| A [G]

Magnetic Field (flux density) = B0 [in Tesla]

1 T = 104 G = 10 kG; 1 mT = 10 G; 1 G = 0.1 mT

see Physical Tables for Fundamental Constants

83

1.468

Useful Relationships for EPR

Skin Depth Table

2.51 E04 10
3.993 E04

172

5/2 (1.592 E5 y) 0.630 0.236

7/2 0.7204
(7.04 E8 y) 0.290
0.109

6.42 E05 366.3

Np

5/2 (2.14 E6 y) 3.351 1.256

3.416 E04 386.6

Pu
Pu

1/2 (2.410 E4 y) 1.08 0.406

5/2 (14.4 y) 0.726
0.272

1.104 E04
7.40 E05 560

2.95 E05 493.6

Material

Specific Resistivity Depth at 9.6 GHz Depth at 100 kHz

x 10-6 ohm-cm

in

mm

in

Silver

1.629

0.656

25.8

0.203

0.008

Copper. annealed

1.724

0.674

26.6

0.209

0.008

Gold

2.440

0.802

31.6

0.249

0.010

Aluminum

2.824

0.863

34.0

0.267

0.011

Rhodium

5.040

1.153

45.4

0.357

0.014

Tungsten

5.600

1.216

47.9

0.377

0.015

Molybdenum

5.700

1.226

48.3

0.380

0.015

Zinc

5.800

1.237

48.7

0.383

0.015

Brass

ca. 7.

1.359

53.5

0.421

0.017

7.600

1.416

55.8

0.439

0.017

95

241
243

Am
Am

5/2 (432.7 y) 1.69 0.632

5/2 (7.37 E3 y) 1.60 0.60

1.72 E04 314

1.63 E04 286

Cadmium
Nickel

7.800

1.435

56.5

0.444

0.017

96

243
245
247

Cm
Cm
Cm

5/2 (29.1 y) 0.438 0.164

7/2 (8.48 E3 y) 0.38 0.14
9/2 (1.56 E7 y) 0.22 0.082

4.46 E05
3.89 E05
2.24 E05

Platinum

10.000

1.624

64.0

0.503

0.020

Palladium

11.0

1.704

67.1

0.528

0.021

97

249

Bk

3.5 (320 d) 1.5 0.6

Tin

11.5

1.742

68.6

0.540

0.021

99

253

Es

3.5 (20.47 d) 3.13 1.17

Lead

22.0

2.409

94.9

0.747

0.029

1.6 E04
3.19 E04 670

revision 2009 based on NMR Properties Table, W. E. Hull; no. of decimal places reflects precision.

50

51

EPR Tables

IR Spectroscopy Tables

Table for Various Free Radicals Generated in Aqueous Solution

Conversion Table for Transmittance and Absorbance Units

Sample
solution

T (C)
pH

0.1-0.5 M DMSO
1.0 M NaOH

0.5 M NaOAc
1.0 M NaOH

Radical
CH3
CH2COO

CH(COO )2

OC(COO)2

OCHCOO

CH2O

Sample
solution

T (C)
pH

CH2OH

0.5-1.0 M CH3OH
1.0 M phosphate buffer

17
pH = 6.6-6.8

0.6

CH3CHOH

0.5 M CH3CH2OH
1.0 M phosphate buffer

18
pH = 6.6-6.8

1.3

T1 (s)

Radical

19
pH = 14

0.2

17-19
pH = 14

2.0

Transmittance [%]

T1 (s)

0.5 M malonic acid

2.0 M NaOH

18
pH = 14

2.9

(CH3)2C OH

0.25 M i-propanol
0.5 M phosphate buffer

17
pH = 6.8

2.7

0.1 M tartronic acid

1.2 M NaOH

17
pH = 14

3.6
3.5T1<4.0

CH2OD

0.5 M CH3OH in D2O

acidif with H2SO4

9
pD = 3.6

0.72

0.1 M tartronic acid

1.2 M NaOH

17
pH = 14

1.4

19
pD = 3.2

0.53

19
pD = 3.5

2.2

0.5 M isopropanol in D2O; 19

0.5 M phosphate buffer pD = 7.0

2.5

0.5 M CH3OH
0.1 M NaOH

10
pH = 13

~0.1
0.08T1<0.15

CH3COH

0.5 M CH3CH2OH
1.0 M NaOH

18
pH = 14

0.7

(CH3)2CO

0.5 M i-propanol
1.0 M NaOH

16
pH = 14

1.6

(CH3)2C OD

0.5 M i-propanol in
D2O acidif with H2SO4

Relaxation Times of Some Organic Free Radicals (Saturation-Recovery Method)

Radical

T1 (s)

T2 (s)

1,2-dicarboxylvinyl 9.01

7.02

chelidonic acid trianion 5.00.5

4.51

ascorbate radical 2.30.5

1.00.3

p-benzosemiquinone anion 2.00.3

1.80.5

2,5-di-t-butyl-benzosemiquinone anion

...

11.50.5

Absorbance

2.000
1.699
1.523
1.398
1.301
1.222
1.155
1.097
1.046
1.000
0.959
0.921
0.886
0.854
0.824
0.796
0.770
0.745
0.721
0.699
0.678
0.658
0.638
0.620
0.602

Transmittance [%]

26.0
27.0
28.0
29.0
30.0
31.0
32.0
33.0
34.0
35.0
36.0
37.0
38.0
39.0
40.0
41.0
42.0
43.0
44.0
45.0
46.0
47.0
48.0
49.0
50.0

Absorbance

.585
.569
.553
.538
.523
.509
.495
.481
.469
.456
.444
.432
.420
.409
.398
.387
.377
.367
.357
.347
.337
.328
.319
.310
.301

Transmittance [%]

51.0
52.0
53.0
54.0
55.0
56.0
57.0
58.0
59.0
60.0
61.0
62.0
63.0
64.0
65.0
66.0
67.0
68.0
69.0
70.0
71.0
72.0
73.0
74.0
75.0

Absorbance

.292
.284
.276
.268
.260
.265
.244
.237
.229
.222
.215
.208
.201
.194
.187
.180
.174
.167
.161
.155
.149
.143
.137
.131
.125

Transmittance [%]

076.0
077.0
078.0
079.0
080.0
081.0
082.0
083.0
084.0
085.0
086.0
087.0
088.0
089.0
090.0
091.0
092.0
093.0
094.0
095.0
096.0
097.0
098.0
099.0
100.0

Absorbance

.119
.114
.108
.102
.097
.092
.086
.081
.076
.071
.066
.060
.056
.051
.046
.041
.036
.032
.027
.022
.018
.013
.009
.004
.000

Near-Infrared Table

Values of T2 for Various Organic Radicals at 77 K (ESE Method)

Radical

Matrix

naphthalene anion

MTHF 3.4

T2 (s)

naphtalene-d8 anion

MTHF 3.2

1.3,5-triphenylbenzene anion

MTHF 3.2

triphenylene anion

MTHF 3.2

DPPH

MTHF 3.2

DPPH

fluorolube (FS-5) 10.0

perylene cation

sulfuric acid 10.4

anthracene cation

sulfuric acid 10.4

naphthacene cation

sulfuric acid 10.4

thianthrene cation

sulfuric acid 10.0

anthracene-d10 cation

sulfuric acid-d2

anthracene cation

boric acid 14.6

biphenyl cation

boric acid 14.6

p-terphenyl cation

boric acid 14.2

naphthalene cation

boric acid 13.2

1,3,5-triphenylbenzene cation

boric acid 13.8

coronene cation

boric acid 10.0

triphenylene cation

boric acid 9.8

thianthrene cation

boric acid 10.0

52

01.0
02.0
03.0
04.0
05.0
06.0
07.0
08.0
09.0
10.0
11.0
12.0
13.0
14.0
15.0
16.0
17.0
18.0
19.0
20.0
21.0
22.0
23.0
24.0
25.0

200.0

53

IR Spectroscopy Tables

IR Spectroscopy Tables

Conversion Table for Energy and Wavelength Units

Sources

Wavenumber Wavelength Wavelength

[m]
[nm]
[cm-1]

54

2.0
4.0
6.0
8.0
10.0
12.0
14.0
16.0
18.0
20.0
22.0
24.0
26.0
28.0
30.0
32.0
34.0
36.0
38.0
40.0
50.0
60.0
70.0
80.0
90.0
100.0
110.0
120.0
130.0
140.0
150.0
160.0
170.0
180.0
190.0
200.0
220.0
240.0
260.0
280.0
300.0
320.0
340.0
360.0
380.0
400.0
500.0
600.0
700.0
800.0
900.0

5 000.00
2 500.00
1 666.67
1 250.00
1 000.00
833.33
714.29
625.00
555.56
500.00
454.55
416.57
384.62
357.14
333.33
312.50
294.12
277.78
263.16
250.00
200.00
166.67
142.86
125.00
111.11
100.00
90.91
83.33
76.92
71.43
66.67
62.50
58.82
55.56
52.63
50.00
45.45
41.67
38.46
35.71
33.33
31.25
29.41
27.78
26.32
25.00
20.00
16.67
14.29
12.50
11.11

5 000 000
2 500 000
1 666 667
1 250 000
1 000 000
833 333
714 286
625 000
555 556
500 000
454 545
416 667
384 615
357 143
333 333
312 500
294 118
277 778
263 158
250 000
200 000
166 667
142 857
125 000
111 111
100 000
90 909
83 333
76 923
71 429
66 667
62 500
58 824
55 556
52 632
50 000
45 455
41 667
38 462
35 714
33 333
31 250
29 412
27 778
26 316
25 000
20 000
16 667
14 286
12 500
11 111

Frequency
[GHz]
60
120
180
240
300
360
420
480
540
600
660
719
779
839
898
959
1 019
1 079
1 139
1 199
1 499
1 799
2 099
2 398
2 698
2 988
3 298
3 597
3 897
4 197
4 497
4 797
5 096
5 396
5 696
5 996
6 595
7 195
7 795
8 394
8 994
9 593
10 193
10 792
11 329
11 992
14 990
17 987
20 985
23 983
26 981

Electron Volt
[eV]
.00 025
.00 050
.00 074
.00 099
.00 124
.00 149
.00 174
.00 198
.00 223
.00 248
.00 273
.00 298
.00 322
.00 347
.00 372
.00 397
.00 422
.00 446
.00 471
.00 496
.00 620
.00 744
.00 868
.00 992
.01 116
.01 240
.01 364
.01 488
.01 612
.01 736
.01 860
.01 984
.02 108
.02 232
.02 356
.02 480
.02 728
.02 976
.03 224
.03 472
.03 720
.03 967
.04 215
.04 463
.04 711
.04 959
.06 199
.07 439
.08 679
.09 919
.11 159

Wavenumber Wavelength Wavelength

[m]
[nm]
[cm-1]

1 000.0
1 100.0
1 200.0
1 300.0
1 400.0
1 500.0
1 600.0
1 700.0
1 800.0
1 900.0
2 000.0
2 200.0
2 400.0
2 600.0
2 800.0
3 000.0
3 200.0
3 400.0
3 600.0
3 800.0
4 000.0
5 000.0
6 000.0
7 000.0
8 000.0
9 000.0
10 000.0
11 000.0
12 000.0
13 000.0
14 000.0
15 000.0
16 000.0
17 000.0
18 000.0
19 000.0
20 000.0
22 000.0
24 000.0
26 000.0
28 000.0
30 000.0
32 000.0
34 000.0
36 000.0
38 000.0
40 000.0
50 000.0

10.00
9.09
8.33
7.69
7.14
6.67
6.25
5.88
5.56
5.26
5.00
4.55
4.17
3.58
3.57
3.33
3.13
2.94
2.78
2.63
2.50
2.00
1.67
1.43
1.25
1.11
1.00
.91
.83
.77
.71
.67
.62
.59
.56
.53
.50
.45
.42
.38
.36
.33
.31
.29
.28
.26
.25
.20

10 000
9 091
8 333
7 692
7 143
6 667
6 250
5 882
5 556
5 263
5 000
4 545
4 167
3 846
3 571
3 333
3 125
2 941
2 778
2 632
2 500
2 000
1 667
1 429
1 250
1 111
1 000
909
833
769
714
667
625
588
556
526
500
455
417
385
357
333
312
294
278
263
250
200

Frequency
[GHz]
29 979
32 977
35 975
38 973
41 971
44 968
47 966
50 964
53 962
56 960
59 958
65 954
71 950
77 945
83 941
89 937
95 933
101 929
107 924
113 920
119 916
149 895
179 874
209 853
239 832
269 811
299 790
329 769
359 748
389 727
419 706
449 685
479 664
509 643
539 622
569 601
599 580
659 538
719 496
779 454
839 412
899 370
959 328
1 019 286
1 079 244
1 139 202
1 199 160
1 498 950

Electron Volt
[eV]
.12 398
.13 638
.14 878
.16 118
.17 358
.18 598
.19 837
.21 077
.22 317
.23 557
.24 797
.27 276
.29 756
.32 236
.34 716
.37 195
.39 675
.42 155
.44 634
.47 141
.49 594
.61 992
.74 390
.86 789
.99 187
1.11 586
1.23 984
1.36 382
1.48 781
1.61 179
1.73 578
1.85 976
1.98 374
2.10 773
2.23 171
2.35 570
2.47 968
2.72 765
2.97 562
3.22 358
3.47 155
3.71 952
3.96 749
4.21 546
4.46 342
4.71 139
4.95 936
6.19 921

Detectors

55

IR Spectroscopy Tables
Beamsplitters

Optical Components Used in FT-IR Spectroscopy

56

IR Window Materials
Material

Transmission
Refractive Reflectance Hardness
Index n at loss
(Knoop)
Range [cm -1]
([micrometers]) 2000 cm-1 per surface

Chemical Properties

Infrasil
SiO2

57,000-2,800
(0.175-3.6)

1.46

~ 3.3%

461

Insoluble in water;
soluble in HF.

UV Sapphire
AL2O3

66,000-2,000
(0.15-5.0)

1.75

~ 7.3%

1370

Very slightly soluble

in acids and bases.

Silicon
Si

10,000-100
(1.0-100)

3.42

~ 30%

1150

Insoluble in most
acids and bases; soluble
in HF and HNO3.

Calcium Fluoride 66,000-1,200

(0.15-8.0)
CaF2

1.40

~ 2.8%

158

Insoluble in water;
resists most acids and
bases; soluble in NH4
salts.

Barium Fluoride
BaF2

50,000-900
(0.2-11)

1.45

~ 3.3%

82

Low water solubility;

soluble in acid and
NH4Cl.

Zinc Sulfide,
Cleartran
ZnS

22,000-750
(0.45-13.0)

2.25

~ 15%

355

Soluble in acid;
insoluble in water.

Germanium
Ge

5,000-600
(2.0-17)

4.01

~ 36%

550

Insoluble in water;
soluble in hot H2SO4
and aqua regia.

Sodium Chloride
NaCl

28,000-700
(0.35-15)

1.52

~ 4.5%

15

Hygroscopic; slightly
soluble in alcohol
and NH3.

AMTIR
GeAsSe Glass

11,000-900
(0.9-11)

2.50

~ 18%

170

Insoluble in water.
Soluble in bases.

Zinc Selenide
ZnSe

20,000-500
(0.5-20)

2.43

~ 17%

150

Soluble in strong acids;

dissolves in HNO3.

Silver Chloride
AgCl

23,000-400
(0.42-25)

2.00

~ 11%

10

Insoluble in water;
soluble in NH4OH.

Potassium
Bromide
KBr

33,000-400
(0.3-25)

1.54

~ 4.5%

Soluble in water,
alcohol, and glycerine;
hygroscopic.

Cesium Iodide
CsI

33,000-150
(0.3-70)

1.74

~ 7.3%

20

Soluble in water and

alcohol; hygroscopic.

KRS-5
TlBr/I

16,000-200
(0.6-60)

2.38

~ 17%

40

Soluble in warm water;

soluble in bases;
insoluble in acids.

Polyethylene
600-10
PE (high density) (16-1,000)

1.52

~ 4.5%

Resistant to most
solvents.

Diamond
C

45,000-10
(0.22-1,000)

2.40

~ 17%

7000

Insoluble in water,
acids, and bases.

TPX(TM)
Methylpentene
Resin

350-10
(28-1,000)

1.43

~ 3.3%

Similar to PE but
transparent and more
rigid
57

IR Spectroscopy Tables

Infrared and Raman Tables

Absorption of Commonly Used IR Solvents*

2400

2300

2200

2100

2000

1900 cm1
C CH

w
WAVELENGTH [m]

2,5

10

12 14 16 18 20

30

C C

C N

v
Acetone

N+2

Acetonitrile

SC N

Benzene

CO2

Chloroform

NCO

Diethylether 1)
Dichloromethane
N,N-Dimethylformic acid 1)

N3

N=C=N
C=C=O

Dimethylsulfoxide

N=C=S

Dioxane 1)

C=C=N

Paraffin (Nujol)

C=C=C

Poly (chlorotrifluoroethane) 2)

C = N= N

n-Hexane

Positions of Stretching Vibrations of Triple Bonds and Cumulated Double Bonds

(s = strong, m = medium, w = weak, v = varying)

Pyridine
Carbondisulfide 2)
Tetrachloroethene
Carbontetrachloride 2)

Tetrahydrofuran 1)

1800

1700

1600

1500

1400 cm1

Tolulene
)
WAVENUMBER (cm

4000

3500

3000

2500

2000

1800

1600

1400

1200

1000

800

600

NH2
w

400
s

* This chart shows ranges with transmission less than 20 %; standard thickness: 100 m; except for: (1) 20 m; (2) 200 m.

3600

3400

3000

2800

2600

C=C

2400 cm1

w
w

s
s

H
H

H
H

O
N+ = N

CH2X

m-w

C=C

CHO

OCH3
m

O CH2 O

C C H
H
C C

m
w

Various
Two bands

Two or three bands, if not cyclic

CONH2 in solid state

CONH in solution
CONH in solid state

m
m

NH+3
+

NH+2 NH+ = NH
w

SH
PH

C=C

O NO2
s

CONH2 in solution

C NO2

CO

Benzenes, Pyridines etc.

OH

Two bands, if not cyclic

C=C

one or two bands

NH2 =NH
m

C=C

Ar H

Intramolecular "chelate" hydrogen bonds

m
m

Dienes, Trienes etc.

C CH
m

C = C Aryl conj.
s

N CH3

s
free OH

N=N

CH
O

C=N

conj. cycl. C = N

CH3' CH2

C=N

3200

Hydrogen bonds

NH+3

Infrared and Raman Tables

NH

N NO2
s

two bands

CN=O

ON=O
s

NN=O
s

CS NH

Positions of the Double Bond Stretching Vibrations and N-H Bending Vibrations
(s = strong, m = medium, w = weak, v = varying)

OH

P O

Positions of Stretching Vibrations of Hydrogen (in the hatched ranges the boundaries are not well defined;
Band intensity: s = strong, m = medium, w = weak, v = varying.

58

59

60

1800

4-ring

1700

Positions of Carbonyl Stretching Vibrations (all bands are strong)

1900

2 bands

5-ring

2 bands

1600

only open chains

R CO S R'

Urethanes

Imides

Lactames

N, N- disubst. amides

N-monosubst. amides in solid state

N-monosubst. amides in solution

Primary amides in solid state

Primary amides in soultion

Carboxylat ions

-Halogen carboxylic acids

Aryl- and , -unsaturated carboxylic acids

Saturated carboxylic acids

1, 2-Diketone

-Halogen- and , '-dihalogen ketones

4-Ring ketones

5-Ring ketones

, -, ', '-Unsaturated Ketones, quinones

Aryl- and , -unsaturated ketones

Saturated ketones

Aryl- and unsaturated aldehydes

Aldehydes, ketones or esters with

intramolecular H-bonds
Saturated aldehydes

4-ring lacones

, -Unsaturated 5-ring lactones

, -Unsaturated 5-ring lactones

5-Rind lactones

-Halogen esters and -ketoesters

CO O C = C

Aryl- and , -unsaturated esters

Saturated esters

Peracids

Acid chlorides

Anhydrides

1500 cm1

Infrared and Raman Tables

Infrared and Raman Tables

1500

400

1400

500

1300

m
m

600
700

1200

s
s

800

20 000

Nd-YAG: Neodynium YAG Laser

1100

900

1000

1000
1100

Rb: Ruby Laser

900

1200

800

Visible

1300
1400

700 cm1

w
Alkanes

OCOCH3 and COCH3

C(CH3)3

s
CH = CH trans

C(CH3)2 (Double band)

s
s/m
C = C H Alkenes

s
OH

s
CO

5 neighbouring aromatic C H

s
4 neighbouring aromatic C H

s
3 neighbouring aromatic C H

w
2 neighbouring aromatic C H

s
1 isolated aromatic C H

s
C NO2
O NO2

s
N NO2

s
NN=O

s
N+ O

s
CSNH

C=S

s
s
SO

s
SO2N

SO2

s
s
SO2O

P O Alkyl

s
s
P O Aryl
P=O

s
P O
OH
CF

s
C Cl

Characteristic Absorptions in the Fingerprint Region (s = strong, m = medium, w = weak)

Stokes Shifts (0-3500 cm-1) of Various Laser Sources

Near Infrared
Nd-YAG (1064 nm)

Rb (785 nm)

Kr (633 nm)

Ar (532 nm)

Ar (488 nm)

1500

10 000

Kr: Krypton Ion Laser

1600
1700
1800
1900 2000
Wave length [nm]

5000
Wave number [cm1]

Ar: Argon Ion Laser

61

62

2
0.9493
0.0076
0.0429
0.0002
31.97207069
32.9714585
33.96786683
35.96708088

15

16

32
33
34
36

2
0.680769
0.262231
0.011399
0.036345
0.009256

1
58.9332002

57.9353479
59.9307906
60.9310604
61.9283488
63.9279696
58
60
61
62
64
Ni
28

59
Co
27
3
1

30.97376151
31.97390716

Si
14

31
32

2
4
0.92229607770392
0.046831953168047
0.030871969128031
27.9769265327
28.97649472
29.97377022

Al
13

28
29
30

2
1

0.05845
0.91754
0.02119
0.00282
53.9396148
55.9349421
56.9353987
57.9332805

54.9380496
55

54
56
57
58
Fe

Mn
25

26
3
1
26.98153844

2
0.7899
0.1
0.1101
23.9850419
24.98583702
25.98259304
24
25
26
Mg
12

27

3
0.04345
0.83789
0.09501
0.02365
49.9460496
51.9405119
52.9406538
53.9388849
Cr
Na
11

23

22.98976967

24

50
52
53
54

5
0.0025
0.9975
49.9471628
50.9439637
50
51
V
23
0

1
1

0.9048
0.0027
0.0925
19.9924401759
20.99384674
21.99138551

18.9984032
19
F

Ne
10

20
21
22

4
2
0.99757
0.00038
0.00205
15.9949146221
16.9991315
17.9991604
16
17
18
O
8

0.0825
0.0744
0.7372
0.0541
0.0518
45.9526295
46.9517638
47.9479471
48.9478708
49.9447921

44.9559102
45

Ti

46
47
48
49
50

Sc
21
3

0.99632
0.00368
14.0030740052
15.0001088984
N
7

14
15

4
0.9893
0.0107
12
13.0033548378
14.003241988
C
6

12
13
14

22

2
0.96941
0.00647
0.00135
0.02086
4E-05
0.00187
39.9625912
41.9586183
42.9587668
43.9554811
45.9536928
47.952534
Ca
2
1

0.199
0.801
10.012937
11.0093055

9.0121821

B
5

10
11

Be
4

20

K
19
1
0.0759
0.9241
6.0151223
7.016004
Li
3

6
7

40
42
43
44
46
48

1
0.932581
0.000117
0.067302
38.9637069
39.96399867
40.96182597
39
40
41

0.003365
0.000632
0.996003
35.96754628
37.9627322
39.962383123
Ar
18

36
38
40
0
1.37e-06
0.99999863
3.0160293097
4.0026032497
He
2

3
4

0.7578
0.2422

Abund.
Exact Mass

34.96885271
36.9659026
35
37

M
E

Cl

17
1

Valency
Abund.

0.999885
0.000115

S(CH3)2
CCl4
Ni4CO
NiCO
CSe2
CBr4
(Rh(CN)6)3
(Ag(CN)2)
Cl4
NH3
BN23HCN
N2
N-NNH
N-N-N
N-O+
NO+2
NO
ONCl
NNO
NF3
((CH3)3Si)2NH
NSF3
HNSO
H3N-SO3
LiO
BeO
BO
BO33
O+2
O2
O2
O3
Na-OH
MgO
AlO
Al(OH)4
SiO
SiO44
PO
PO34
SO2
ClO2
ClO
CaO
TiO
VO
CrO
MnO
FeO
CuO
74
GeO
SeO
Ba2CaMoO6 (solid)
RuO4
AgO
SnO
TeO
BaO
CeO
PrO
NdAc3H2O (polymer)

Exact Mass

~1.0
~0.93
~1.2
~0.68
~1.8
~0.86
~1.2
~0.99
~0.79
~1.1
~1.6
~3.0
~3.2
~2.4
~2.0
~3.1
~2.3
~2.1
~2.0
~1.7
~0.66
~1.1
~2.5
~1.9
~0.87
~0.66
~1.8
~2.5
~1.3
~2.0
~1.4
~0.89
~0.83
~1.1
~1.1
~1.5
~1.1
~2.1
~1.2
~2.0
~1.4
~2.0
~1.0
~0.82
~1.2
~2.4
~2.3
~1.9
~1.6
~1.7
~0.93
~1.8
~1.5
~1.2
~2.2
~0.79
~1.7
~1.6
~1.8
~2.6
~2.4
~1.6

Compound

1.0078250321
2.014101778
3.0160492675

~03.3
~03.12
~02.91
~01.43
~05.94
~02.42
~02.4
~02.0
~01.69
~07.05
~07.2
~18.07
~22.42
~16.01
~13.15
~25.07
~17.17
~15.49
~15.18
~11.78
~04.16
~03.8
~12.54
~08.3
~03.1
~01.58
~07.51
~13.66
~06.35
~16.59
~11.41
~06.18
~05.70
0~3.2
~03.5
~05.66
~03.8
~09.25
~04.75
~09.41
~06.16
~10.01
~04.26
~03.30
~02.85
~07.19
~07.36
~05.82
~05.16
~05.67
~02.97
~07.53
~06.45
~03.05
~06.70
~02.00
~05.53
~05.31
~03.79
~06.33
~05.68
~03.5

Bond
Order

C-S
C-Cl
C-Ni
C-Ni
C-Se
C-Br
C-Rh
C-Ag
C-I
N-H
N-B
N-C
N-N
N-N
N-N
N-O
N-O
N-O
N-O
N-O
N-F
N-Si
N-S
N-S
N-S
O-Li
O-Be
O-B
O-B
O-O
O-O
O-O
O-O
O-Na
O-Mg
O-Al
O-Al
O-Si
O-Si
O-P
O-P
O-S
O-Cl
O-Cl
O-Ca
O-Ti
O-V
O-Cr
O-Mn
O-Fe
O-Cu
O-Ge
O-Se
O-Mo
O-Ru
O-Ag
O-Sn
O-Te
O-Ba
O-Ce
O-Pr
O-Nd

Force
Const.
f (N cm-1)

1
2
3

H2
Li2
B2
HCCH
N2
O2
F2
Na2
Si2
Si2H6
P2
P4
S2
S8
Cl2
Ni solid
As2
80
Se2
Br2
Rb2
Cd22+
Sb2
Te2
I2
Hg22+
Pb2
Bi2
BH3
CH4
NH3
H2O
HO
HF
AlH4
SiH4
PH3
H2S
HCl
GeH4
AsH3
H2Se
HBr
SnH4
SbH3
HI
CH4
B(CH3)3
HCCH
H2CCH2
C6H6
H3CCH3
HCN
CN22
NNCH2
CO
CO2
OCH2
CO32O(CH3)2
CF4
HCP
CS2

Bond
A-B

~0.77
~1.2
~1.2
~3.8
~3.2
~1.4
~0.58
~0.24
~2.0
~0.9
~2.1
~0.95
~1.7
~0.99
~1.1
~0.2
~1.8
~1.6
~1.1
~0.2
~1.0
~1.9
~1.7
~1.2
~1.5
~3
~1.6
~0.68
~1.0
~1.1
~1.1
~1.0
~1.1
~0.60
~0.84
~0.82
~1.0
~1.0
~0.82
~0.81
~0.93
~0.98
~0.76
~0.77
~0.97
~1.0
~1.1
~3.2
~1.9
~1.7
~1.1
~3.0
~2.1
~1.3
~2.8
~2.4
~2.0
~1.3
~0.96
~1.1
~2.4
~2.0

Compound

H
H (D)
H (T)

1~5.14
1~1.24
1~3.58
~16.5
~22.42
~11.41
1~4.45
1~0.17
1~4.65
1~1.7
1~5.56
1~2.07
1~4.96
1~2.5
1~3.24
1~0.11
1~3.91
1~3.61
1~2.36
1~0.08
1~1.11
1~2.61
1~2.37
1~1.70
1~1.69
1~4.02
1~1.84
1~2.75
1~5.50
1~7.05
1~8.45
1~7.40
1~8.85
1~1.76
1~2.98
1~3.11
1~4.29
1~4.81
1~2.81
1~2.85
1~3.51
1~3.84
1~2.03
1~2.09
1~2.92
1~5.50
1~3.82
~16.5
1~9.15
1~7.6
1~4.4
~18.07
~11.84
1~6.54
~18.56
~15.61
~12.76
1~7.86
1~5.1
1~6.98
1~8.95
1~7.67

Bond
Order

H-H
Li-Li
B-B
C-C
N-N
O-O
F-F
Na-Na
Si-Si
Si-Si
P-P
P-P
S-S
S-S
Cl-Cl
Ni-Ni
As-As
Se-Se
Br-Br
Rb-Rb
Cd-Cd
Sb-Sb
Te-Te
I-I
Hg-Hg
Pb-Pb
Bi-Bi
H-B
H-C
H-N
H-O
H-O
H-F
H-Al
H-Si
H-P
H-S
H-Cl
H-Ge
H-As
H-Se
H-Br
H-Sn
H-Sb
H-I
C-H
C-B
C-C
C-C
C-C
C-C
C-N
C-N
C-N
C-O
C-O
C-O
C-O
C-O
C-F
C-P
C-S

Force
Const.
f (N cm-1)

Bond
A-B

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Abund. = isotope abundance.

Selected Force Constants and Bond Orders (according to Siebert)

of Organic and Inorganic Compounds

MS: Exact Masses of the Isotopes

Valency

Vibrational Spectroscopy

63

64
I
Xe

Cs
Ba

53
54

55
56

Te

39

52

Sr

38

Sb

Rb

37

51

Kr

36

Sn

Br

35

50

Se

34

As

33

In

Ge

32

Ga

31

49

89

Zn

30

130
132
134
135
136
137
138

133

124
126
128
129
130
131
132
134
136

127

120
122
123
124
125
126
128
130

121
123

112
114
115
116
117
118
119
120
122
124

113
115

84
86
87
88

85
87

78
80
82
83
84
86

79
81

74
76
77
78
80
82

75

70
72
73
74
76

69
71

64
66
67
68
70

63
65

E
Cu

Z
29

Exact Mass

129.90631
131.905056
133.904503
134.905683
135.90457
136.905821
137.905241

132.905447

123.9058958
125.904269
127.9035304
128.9047795
129.9035079
130.9050819
131.9041545
133.9053945
135.90.722

126.904468

119.90402
121.9030471
122.904273
123.9028195
124.9044247
125.9033055
127.9044614
129.9062228

120.903818
122.9042157

111.904821
113.902782
114.903346
115.901744
116.902954
117.901606
118.903309
119.9021966
121.9034401
123.9052746

112.904061
114.903878

Exact Mass

88.9058479

83.913425
85.9092624
86.9088793
87.9056143

84.9117893
86.9091835

77.920386
79.916378
81.9134846
82.914136
83.911507
85.9106103

78.9183376
80.916291

73.9224766
75.9192141
76.9199146
77.9173095
79.9165218
81.9167

74.9215964

69.9242504
71.9220762
72.9234594
73.9211782
75.9214027

68.925581
70.924705

63.9291466
65.9260368
66.9271309
67.9248476
69.925325

62.9296011
64.9277937

Abund.

0.00106
0.00101
0.02417
0.06592
0.07854
0.11232
0.71698

0.0009
0.0009
0.0192
0.2644
0.0408
0.2118
0.2689
0.1044
0.0887

0.0009
0.0255
0.0089
0.0474
0.0707
0.1884
0.3174
0.3408

0.5721
0.4279

0.0097
0.0066
0.0034
0.1454
0.0768
0.2422
0.0859
0.3258
0.0463
0.0579

0.0429
0.9571

Abund.

0.0056
0.0986
0.07
0.8258

0.7217
0.2783

0.0035
0.0228
0.1158
0.1149
0.57
0.173

0.5069
0.4931

0.0089
0.0937
0.0763
0.2377
0.4961
0.0873

0.2084
0.2754
0.0773
0.3628
0.0761

0.60108
0.39892

0.4863
0.279
0.041
0.1875
0.0062

0.6917
0.3083

Valency

Valency

66

Dy

Tb

Gd

64

65

Eu

63

Sm

60

62

Pr
Nd

59

Pm

Ce

58

61

La

Cd

57

48

Ag

Pd

47

Rh

46

Ru

Tc

45

44

43

Nb
Mo

42

Zr

41

40

156
158
160
161
162
163
164

159

152
154
155
156
157
158
160

151
153

145
147
144
147
148
149
150
152
154

142
143
144
145
146
148
150

141

136
138
140
142

138
139

106
108
110
111
112
113
114
116

107
109

102
104
105
106
108
110

103

96
98
99
100
101
102
104

97
98
99

92
94
95
96
97
98
100

93

90
91
92
94
96

155.924278
157.924405
159.925194
160.92693
161.926795
162.928728
163.929171

158.925343

151.919788
153.920862
154.922619
155.92212
156.923957
157.924101
159.927051

150.919846
152.921226

144.912749 (3)
146.9151385 (26)
143.911995
146.914893
147.914818
148.91718
149.917271
151.919728
153.922205

141.907719
142.90981
143.910083
144.912569
145.913112
147.916889
149.920887

140.907648

135.90714
137.905986
139.905434
141.90924

137.907107
138.906348

Exact Mass

105.906458
107.904183
109.903006
110.904182
111.9.027572
112.9.044009
113.9.033581
115.904755

106.905093
108.904756

101.905608
103.904035
104.905084
105.903483
107.903894
109.905152

102.905504

95.907598
97.905287
98.9059393
99.9042197
100.9055822
101.9043495
103.90543

96.906365
97.907216
98.9062546

91.90681
93.9050876
94.9058415
95.9046789
96.906021
97.9054078
99.907477

92.9063775

89.9047037
90.905645
91.9050401
93.9063158
95.908276

Exact Mass

0.0006
0.001
0.0234
0.1891
0.2551
0.249
0.2818

0.002
0.0218
0.148
0.2047
0.1565
0.2484
0.2186

0.4781
0.5219

0.0307
0.1499
0.1124
0.1382
0.0738
0.2675
0.2275

0.272
0.122
0.238
0.083
0.172
0.057
0.056

0.00185
0.00251
0.8845
0.11114

0.0009
0.9991

Abund.

0.0125
0.0089
0.1249
0.128
0.2413
0.1222
0.2873
0.0749

0.51839
0.48161

0.0102
0.1114
0.2233
0.2733
0.2646
0.1172

0.0554
0.0187
0.1276
0.126
0.1706
0.3155
0.1862

0.1484
0.0925
0.1592
0.1668
0.0955
0.2413
0.0963

0.5145
0.1122
0.1715
0.1738
0.028

Abund.

Valency

Valency

MS: Exact Masses of the Isotopes

MS: Exact Masses of the Isotopes

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Abund. = isotope abundance.
Atomic Masses and Representative Abundances of the Isotopes (NIST)
The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Abund. = isotope abundance.

65

184
186
187
188
189
190
192
76

Os

183.952491
185.953838
186.9557479
187.955836
188.9581449
189.958445
191.961479

0.0002
0.0159
0.0196
0.1324
0.1615
0.2626
0.4078

References:
Coursey, J.S., Schwab, D.J., and Dragoset, R.A. (2003), Atomic Weights and Isotopic Compositions
(version 2.3.1). [Online] Available: http://physics.nist.gov/Comp [2004, February 26]. National Institute of Standards and Technology, Gaithersburg, MD.
Originally published as T.B. Coplen, Atomic Weights of the Elements 1999, Pure Appl. Chem. 73(4), 667 (2001);
K.J.R. Rosman and P.D.P. Taylor, Isotopic Compositions of the Elements 1997, J. Phys. Chem. Ref. Data 27(6),
1275 (1998); and G. Audi and A.H. Wapstra, The 1995 Update To The Atomic Mass Evaluation, Nuclear Physics
A 595(4), 409 (1995).
The following modifications/additions were made to the NIST Atomic Weights and Isotopic Compositions (version
2.3.1) table:
Uun was renamed to Ds (Darmstadtium) which is now the official name.
Additional elements Ct, Nt and Ot were defined which have an abundance of 95% of 13C, 15N and 18O
and 5% of 12C, 14N and 16O. These elements were added to calculate isotopically marked substances.
The valencies of the atoms are listed additionally. For quickly inspecting the valencies used, please refer
to the Table of Valencies.

4
0.374
0.626
185
187
75

Re

184.9529557
186.9557508

5.5e-05
0.0072
0.992745
234.0409456
235.0439231
238.0507826
234
235
238
U
92

180
182
183
184
186
W
74

73

180
181

179.946706
181.948206
182.9502245
183.9509326
185.954362

0.0012
0.265
0.1431
0.3064
0.2843

91

1
231.0358789
231
Pa

90

5
1

208.980383

232.0380504

209

232

Bi

Th

83

5
0.00012
0.99988

0.014
0.241
0.221
0.524
203.973029
205.974449
206.975881
207.976636
204
206
207
208
Pb
82

Ta

179.947466
180.947996

3
0.29524
0.70476
202.972329
204.974412
203
205
Tl
4

0.0016
0.0526
0.186
0.2728
0.1362
0.3508
173.94004
175.9414018 4
176.94322
177.9436977
178.9458151
179.9465488
174
176
177
178
179
180
Hf
72

175
176
71

Lu

174.9407679
175.9426824

0.9741
0.0259

81

0.0015
0.0997
0.1687
0.231
0.1318
0.2986
0.0687

196.966552

195.965815
197.966752
198.968262
199.968309
200.970285
201.970626
203.973476

197

196
198
199
200
201
202
204

Au

Hg

79

80

3
1
169

168
170
171
172
173
174
176
Yb
70

69

Tm

168.934211

0.0013
0.0304
0.1428
0.2183
0.1613
0.3183
0.1276

0.00014
0.00782
0.32967
0.33832
0.25242
0.07163
189.95993
191.961035
193.962664
194.964774
195.964935
197.967876
190
192
194
195
196
198
Pt
78

3
0.0014
0.0161
0.3361
0.2293
0.2678
0.1493
161.928775
163.929197
165.93029
166.932045
167.932368
169.93546
162
164
166
167
168
170
Er
68

167.933894
169.934759
170.936322
171.9363777
172.9382068
173.9388581
175.942568

0.373
0.627
190.960591
192.962924
Ir

Abund.
Exact Mass
M

191
193

E
Z

77
3

Valency
Abund.

1
164.930.319

Exact Mass
M

165

Ho
67

66

Mass Shift of Modifications, Protection Groups and Artifacts

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Abund. = isotope abundance.

Solid Phase Peptides Synthesis

Valency

MS: Exact Masses of the Isotopes

m/z shift [Da]

Modification

-186,07931
-163,06333
-156,10111
-147,06841
-137,05891
-131,04049
-129,04259
-128,09496
-128,05858
-115,02694
-114,04293
-113,08406
-113,08406
-101,04768
-99,06841
-97,05276
-87,03203
-71,03711
-57,02146
-16,01872
0,98402
14,01565
14,01565
15,99492
16,01872
27,99492
28,03130
28,03130
29,00274
31,98983
42,01057
42,04695
44,98508
44,98508
47,94445
56,06260
56,06260
56,06260
57,02146
68,06260
71,03711
71,03711
71,03711
72,05752
79,96633
86,07317
87,03203
88,03467
90,04695
90,04695
95,98230
97,05276
99,06841
100,05243

Trp->Null
Tyr->Null
Arg->Null
Phe->Null
His->Null
Met->Null
Glu->Null
Lys->Null
Gln->Null
Asp->Null
Asn->Null
Ile->Null
Leu->Null
Thr->Null
Val->Null
Pro->Null
Ser->Null
Ala->Null
Gly->Null
Pyro-glutamination (N-term)
Deamidation
Methylation
Methylation
Oxidation
Amidation (C-term)
Formylation
Dimethylation
Ethylation
Formyl (N-term)
Double Oxidation Tryptophane
Acetylation
Trimethylation
Nitration
Nitration
Selenocystein
Diethylation
tert.-Butyl
tert.-Butyl
Gly->GG
Piperidine
Propionamidation
Ala->AA
Acetamidomethyl
tert.-Butoxy
Phosphorylation
tert.-Butoxymethyl
Ser->SS
tert.-Butylthio
Benzyl
Benzyl
Trifluoroacetylation
Pro->PP
Val->VV
tert.-Butoxycarbonyl

Abbreviation

Me
Ox
For
Et

Ac
NO2
NO2

tBu
tBu
Pip

Acm
OtBu
Bum
tButhio
Bzl
Bzl
Tfa

Boc

Sum formula
change

Valid residues

Origin

-C11H10N2O
-C9H9NO2
-C6H12N4O
-C9H9NO
-C6H7N3O
-C5H9NOS
-C5H7NO3
-C6H12N2O
-C5H8N2O2
-C4H5NO3
-C4H6N2O2
-C6H11NO
-C6H11NO
-C4H7NO2
-C5H9NO
-C5H7NO
-C3H5NO2
-C3H5NO
-C2H3NO
-NH2
-NH2+OH
+CH2
-H+CH3
+O
-O+NH2O
-H+CHO
+C2H4
-H+C2H5
+CHO
+O2
-H+C2H3O
+C3H6
-H+NO2
-H+NO2
-S+Se
+C4H8
-H+C4H9
-H+C4H9
+C2H3NO
+C5H8
+C3H5NO
+C3H5NO
-H+C3H6NO
-H+C4H9O
-H+PO3H2
-H+C5H11O
+C3H5NO2
-H+C4H9S
-H+C7H7
-H+C7H7
-H+C2F3O
+C5H7NO
+C5H9NO
-H+C5H9O2

W
Y
R
F
H
M
E
K
Q
D
N
I
L
T
V
P
S
A
G
Q
NQ
DEKR
Y
MW
all Amino acids
W
KR
Y
M
W
K
KR
Y
R
C
K
CSTY
STY
G
DE
C
A
C
DE
STY
H
S
C
CST
CSTY
K
P
V
all Amino acids

Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
N-terminal
Artefact
Chemical Modification
Fmoc
Artefact
C-terminal
Boc
Chemical Modification
Boc
N-terminal
Artefact
Fmoc
Chemical Modification
Chemical Modification
Boc
Chemical Modification
Chemical Modification
Fmoc
Boc
Double coupling
Artefact
Cys-State
Double coupling
Fmoc/Boc
Fmoc/Boc
Chemical Modification
Fmoc
Double coupling
Fmoc
Fmoc
Boc
Fmoc/Boc
Double coupling
Double coupling
Boc

67

Solid Phase Peptides Synthesis

Peptide Fragmentation

Mass Shift of Modifications, Protection Groups and Artifacts

m/z shift [Da]

Modification

101,04768
103,00918
104,06260
106,04187
113,08406
113,08406
114,04293
115,02694
118,07825
120,05752
120,05752
128,05858
128,09496
129,04259
131,04049
134,03678
137,05891
147,06841
148,08882
148,08882
154,00885
156,10111
157,96901
163,06333
164,08373
166,00146
167,99781
180,05752
180,07864
182,04015
182,04015
186,07931
206,13068
211,94729
212,05072
222,06808
226,07760
226,09938
242,10955
242,10955
252,08202
256,12520
266,09767
272,12012
276,07058

Thr->TT
Cys->CC
4-Methylbenzyl
Benzyloxy
Ile->II
Leu->LL
Asn->NN
Asp->DD
2-Phenylisopropyl
4-Methoxybenzyl
Benzyloxymethyl
Gln->QQ
Lys->KK
Glu->EE
Met->MM
Benzyloxycarbonyl
His->HH
Phe->FF
Adamantyloxy
Adamantyloxy
Tosyl
Arg->RR
2,6-Dichlorobenzyl
Tyr->YY
1-(4,4-Dimethyl-2,6-dioxo-cyclohexylidene)-ethyl
2,4-Dinitrophenyl
2-Chlorobenzyloxycarbonyl
Xanthyl
2,4,6-Trimethoxybenzyl
Mesitylene-2-sulfonyl
Mesitylene-2-sulfonyl
Trp->WW
1-(4,4-Dimethyl-2,6-dioxo-cyclohexylidene)-3-methylbutyl
2-Bromobenzyloxycarbonyl
4-Methoxy-2,3,6-trimethyl-benzenesulfonyl
Fluorenylmethoxycarbonyl
Biotinylation
4,4'-Dimethoxybenzhydryl
Trityl
Trityl
2,2,4,6,7-Pentamethyl-dihydrobenzofurane-5-sulfonyl
4-Methyltrityl
2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl
4-Methoxytrityl
2-Chlorotrityl

327,18344

4{N-[1-(4,4-Dimethyl-2,6-dioxo-cyclohexylidene)-3methylbutyl]-amino}benzyloxy

388,08211
421,07324
431,26920
672,29816

Fluorescein
Fluoresceinisothiocyanat
Biotinylation
CyDye-Cy3

N-terminal ions

Sum formula
change

Valid residues

Origin

Mbh
Trt
Trt
Pbf
Mtt
Pmc
Mmt
2-Cl-Trt

+C4H7NO2
+C3H5NOS
-H+C8H9
-H+C7H7O
+C6H11NO
+C6H11NO
+C4H6N2O2
+C4H5NO3
-H+C9H11
-H+C8H9O
-H+C8H9O
+C5H8N2O2
+C6H12N2O
+C5H7NO3
+C5H9NOS
-H+C8H7O2
+C6H7N3O
+C9H9NO
-H+C10H13O
-H+C10H13O
-H+C7H7O2S
+C6H12N4O
-H+C7H5Cl2
+C9H9NO2
-H+C10H13O2
-H+C6H3N2O4
-H+C8H6ClO2
-H+C13H9O
-H+C10H13O3
-H+C9H11O2S
-H+C9H11O2S
+C11H10N2O
-H+C13H19O2
-H+C8H6BrO2
-H+C10H13O3S
-H+C15H11O2
+C10H14N2S1O2
-H+C15H15O2
-H+C19H15
-H+C19H15
-H+C13H17O3S
-H+C20H17
-H+C14H19O3S
-H+C20H17O
-H+C19H14Cl

T
C
C
DE
I
L
N
D
DE
C
H
Q
K
E
M
K
H
F
D
D
HR
R
Y
Y
K
H
K
NQ
N
R
RW
W
K
Y
R
all Amino acids
K
NQ
CHNQST
CHNQ
R
HK
R
C
Y

Double coupling
Double coupling
Boc
Fmoc/Boc
Double coupling
Double coupling
Double coupling
Double coupling
Fmoc
Fmoc/Boc
Boc
Double coupling
Double coupling
Double coupling
Double coupling
Fmoc/Boc
Double coupling
Double coupling
Fmoc/Boc
Boc
Fmoc/Boc
Double coupling
Fmoc/Boc
Double coupling
Fmoc
Boc
Fmoc/Boc
Boc
Fmoc
Fmoc
Boc
Double coupling
Fmoc
Boc
Fmoc/Boc
Fmoc
Chemical Modification
Fmoc
Fmoc
Boc
Fmoc
Fmoc
Fmoc
Fmoc
Fmoc

ODmab

-H+C20H26NO3

DE

Fmoc

+C22H14N1O6
+C21S1H15N3O5
-H+C20H40N4O4S
+C37H44N4S1O6

C
CKRS
K
C

Chemical Modification
Chemical Modification
Chemical Modification
Chemical Modification

Abbreviation

MeBzl
BzlO

O-2-PhiPr
MeOBzl
Bom

O-1-Ada
O-2-Ada
Tos
di-Cl-Bzl
Dde
Dnp
2-Cl-Z
Xan
Tmob
Mts
Mts
ivDde
2-Br-Z
Mtr
Fmoc

FITC

a1

b1

a2

b2

c2

a3

b3

c3

H2N-CHR1-CO-NH-CHR2-CO-NH-CHR3-CO-NH-CHR4-COOH
x3

y3

z3

x2

y2

z2

x1

y1

z1

C-terminal ions
i-type ions:

internal fragments:
b3

H2N-CHR2-CO-NH-CHR3-CO

H2N=CHR+

y3

(b3y3)'

Typical fragment ions observed

Low energy CID:
PSD:
ISD:
ECD-FTICR:

b and y
a, b, y and i, including neutral losses of NH3 from a and b
c and y
c and z

Structures of the fragments

R1

+
O

R3

+
NH

H
N

H2N

OH

N
H
O

a2

R2
R2

O
R1

OH
O

H2N
R2

y2

R4
O

R3

H
N

c2

H3N
+

b2

R1

R4

H
N

+
OH

H2N

x2

R3

68

c1

NH3
+

H
N

OH
O

z2

R4

69

Molecular Weights of Amino Acid Residues

Amino Acid
Structure

Name

Alanine
O
H2N H C
OH
C

Symbol 1 Letter Elemental

Monoisotopic Averaged
Code
Composition Mass
Mass
(Residue)
(Residue)
(Residue)
O
H2N H C
OH
C

O
H2N H C
OH
C

Aspartic acid

O
H C OH
HN C
CN2 CN2
CN2

Cys

Asp

O
H2N H C
OH
C

O
H2N H C
OH
C

Isoleucine

O
H2N H C
OH
C

CH
CH2 CH3
CH3

115.02695

115.09

C5H7NO3

129.0426

129.12

C9H9NO

147.06842

147.18

O
H2N H C
OH
C

Lysine

O
H2N H C
OH
C

Gly

C2H3NO

His

C6H7N3O

137.05891

137.14

O
H2N H C
OH
C

O
H2N H C
OH
C

O
H2N H C
OH
C

O
H C OH
C

O
H2N H C
OH
C

O
H2N H C
OH
C

113.08407

113.16

O
H2N H C
OH
C

O
H2N H C
OH
C

CH
CH2 CH3
CH3

Lys

C6H12N2O

128.09497

128.17

C6H11NO

113.08407

113.16

CH2

O
H2N H C
OH
C

O
H2N H C
OH
C

Monoisotopic Mass
17.00274
16.01872

Averaged Mass
17.00735
16.02262

Asparagine

Asn

C4H6N2O2

114.04293

114.10

Proline

Pro

C5H7NO

97.05277 97.12

Glutamine

Gln

C5H8N2O2

128.05858

128.13

Arginine

Arg

C6H12N4O

156.10112

156.19

Serine

Ser

C3H5NO2

87.03203 87.08

Threonine

Thr

C4H7NO2

101.04768

Valine

Val

C5H9NO

99.06842 99.13

Tryptophan

Trp

C11H10N2O

186.07932

186.21

Tyrosine

Tyr

C9H9NO2

163.06333

163.18

101.11

NH

O
H2N H C
OH
C

O
H2N H C
OH
C

CH2

CH2
CH
CH3 CH3

Composition
OH
NH2

131.20

CH2

OH

OH

Masses of Terminal Groups

C-Terminal Groups

Free Acid

Amide

131.04049

CH
CH3 CH3

CH2
CH2
CH2
CH2
NH2

Leu

C5H9NOS

CH
CH3 OH

NH

C6H11NO

CH2
OH

CH2

Met

CH2
CH2
CH2
NH
C
HN NH2

Ile

Methionine

CH2
CH2
C
O NH2

O
H2N H C
OH
C

NH

O
H2N H C
OH
C

O
H2N H C
OH
C

57.02146 57.05

CH2

Leucine H N

O
H C OH
HN C
CN2 CN2
CN2

CH2

CH
CH3 CH3

CH2
CH2
CH2
CH2
NH2

70

C4H5NO3

CH
CH3 OH

NH

CH2
CH
CH3 CH3

Symbol 1 Letter Elemental

Monoisotopic Averaged
Code
Composition Mass
Mass
(Residue)
(Residue)
(Residue)

CH2
C
O NH2

Histidine

CH2

O
H2N H C
OH
C

O
H2N H C
OH
C

CH2
OH

O
H2N H C
OH
C

103.15

CH2
CH2
CH2
NH
C
HN NH2

Glycine

O
H2N H C
OH
C

103.00919

CH2
CH2
C
O OH

HN H C
OH Phe
Phenylanaline
C

O
H2N H C
OH
C

O
H2N H C
OH
C

C3H5NOS

Name

CH2
CH2
S
CH3

CH2
C
O OH

O
H2N H C
OH
C

CH2
CH2
C
O NH2

CH2

O
H2N H C
OH
C

O
H2N H C
OH
C

CH3
SH

O Glu
GlutamicH Nacid
H C OH

CH2
CH2
C
O OH

O
H2N H C
OH
C

71.03712 71.08

CH2
C
O NH2

CH2
C
O OH

O
H2N H C
OH
C

C3H5NO

CH3

Cysteine

CH3
SH

O
H2N H C
OH
C

CH2
CH2
S
CH3

CH3

O
H2N H C
OH
C

Ala

Amino Acid
Structure

N-Terminal Groups
Hydrogen
N-Formyl
N-Acetyl

Composition
Monoisotopic Mass
H 1.00783
HCO
29.00274
CH3CO
43.01839

Averaged Mass
1.0079
29.01808
43.04447

71

Amino Acid Calculator Table

Amino Acid Calculator Table

Residues Sorted by Molecular Weight

Sums and Differences of 2 Amino Acid Residues

Residue Mass Differences

57.05203

71.07902

87.07832

97.11704

99.13299 101.10531 103.14344 113.15998 113.15998

114.10406 115.08866 128.13105 128.17468 129.11565 131.19742 137.14152 147.17714 156.18813 163.17645 186.21391

57.05203 114.10406 14.02699

30.02629

40.06501

42.08097

44.05328

46.09141

56.10795

56.10795

57.05203

58.03664

71.07902

71.12265

72.06362

74.14539

80.08950

90.12511

99.13610 106.12442 129.16188

71.07902 128.13105 142.15804 15.99931

26.03803

28.05398

30.02629

32.06442

42.08097

42.08097

43.02504

44.00965

57.05203

57.09566

58.03664

60.11840

66.06251

76.09812

85.10911

92.09743 115.13490

87.07832 144.13035 158.15734 174.15665 10.03872

12.05467

14.02699

16.06512

26.08166

26.08166

27.02574

28.01034

41.05272

41.09636

42.03733

44.11910

50.06320

60.09882

69.10980

76.09812

99.13559

97.11704

2.01595

3.98827

6.02640

16.04294

16.04294

16.98702

17.97162

31.01400

31.05764

31.99861

34.08038

40.02448

50.06010

59.07108

66.05940

89.09687

99.13299 156.18502 170.21201 186.21132 196.25004 198.26599

1.97232

4.01045

14.02699

14.02699

14.97106

15.95567

28.99805

29.04169

29.98266

32.06442

38.00853

48.04415

57.05513

64.04345

87.08092

101.10531 158.15734 172.18433 188.18363 198.22235 200.23831 202.21062

2.03813

12.05467

12.05467

12.99875

13.98335

27.02574

27.06937

28.01034

30.09211

36.03621

46.07183

55.08282

62.07113

85.10860

103.14344 160.19547 174.22246 190.22176 200.26048 202.27644 204.24875 206.28688 10.01654

10.01654

10.96062

11.94522

24.98761

25.03124

25.97221

28.05398

33.99808

44.03370

53.04469

60.03301

83.07047

113.15998 170.21201 184.23900 200.23831 210.27703 212.29298 214.26529 216.30342 226.31997

0.00000

0.94407

1.92868

14.97106

15.01470

15.95567

18.03744

23.98154

34.01716

43.02814

50.01646

73.05393

113.15998 170.21201 184.23900 200.23831 210.27703 212.29298 214.26529 216.30342 226.31997 226.31997

0.94407

1.92868

14.97106

15.01470

15.95567

18.03744

23.98154

34.01716

43.02814

50.01646

73.05393

114.10406 171.15609 185.18308 201.18238 211.22110 213.23705 215.20937 217.24750 227.26404 227.26404

228.20812

0.98461

14.02699

14.07062

15.01160

17.09336

23.03747

33.07308

42.08407

49.07239

72.10985

115.08866 172.14069 186.16768 202.16699 212.20571 214.22166 216.19398 218.23211 228.24865 228.24865

229.19272 230.17733 13.04238

13.08602

14.02699

16.10875

22.05286

32.08848

41.09946

48.08778

71.12525

128.13105 185.18308 199.21006 215.20937 225.24809 227.26404 229.23636 231.27449 241.29103 241.29103

242.23510 243.21971 256.26209

0.04364

0.98461

3.06637

9.01048

19.04609

28.05708

35.04540

58.08287

128.17468 185.22671 199.25370 215.25300 225.29172 227.30768 229.27999 231.31812 241.33466 241.33466

242.27874 243.26335 256.30573 256.34936

0.94097

3.02274

8.96684

19.00246

28.01345

35.00176

58.03923

129.11565 186.16768 200.19467 216.19398 226.23270 228.24865 230.22096 232.25909 242.27564 242.27564

243.21971 244.20432 257.24670 257.29033 258.23131

2.08177

8.02587

18.06149

27.07247

34.06079

57.09826

131.19742 188.24945 202.27644 218.27574 228.31446 230.33041 232.30273 234.34086 244.35740 244.35740

245.30148 246.28608 259.32846 259.37210 260.31307 262.39484

5.94411

15.97972

24.99071

31.97903

55.01649

137.14152 194.19355 208.22054 224.21985 234.25857 236.27452 238.24684 240.28497 250.30151 250.30151

251.24558 252.23019 265.27257 265.31621 266.25718 268.33894 274.28305 10.03562

19.04660

26.03492

49.07239

147.17714 204.22917 218.25616 234.25546 244.29418 246.31014 248.28245 250.32058 260.33712 260.33712

261.28120 262.26581 275.30819 275.35182 276.29279 278.37456 284.31867 294.35428

9.01099

15.99931

39.03677

156.18813 213.24016 227.26714 243.26645 253.30517 255.32112 257.29344 259.33157 269.34811 269.34811

270.29219 271.27679 284.31917 284.36281 285.30378 287.38555 293.32965 303.36527 312.37625

6.98832

30.02579

163.17645 220.22848 234.25546 250.25477 260.29349 262.30944 264.28176 266.31989 276.33643 276.33643

277.28050 278.26511 291.30749 291.35113 292.29210 294.37386 300.31797 310.35359 319.36457 326.35289 23.03747

186.21391 243.26594 257.29293 273.29224 283.33096 285.34691 287.31922 289.35735 299.37390 299.37390

300.31797 301.30258 314.34496 314.38859 315.32957 317.41133 323.35544 333.39105 342.40204 349.39036 372.42783

154.16907 168.19606 184.19537 194.23409

Sum of 2 Residues
isobaric and close-to-isobaric mass differences are color coded
isobaric and close-to-isobaric substitutions by 2 residues are color coded
72

73

Matrices
Matrix name
2,3,4-Trihydroxyacetophenone
(2,3,4-THAP), 1g

Bruker Matrix Selection Guide

Elemental
Composition
C8H8O4

MHmono+
[Th]
169,04953

Structure
HO

OH

Average
Mass
168,15

Order No.

O
HO

mass < 6,5 kDa

206148

2,3,4-THAP
2,4,6-THAP

oligonucleotides

C
CH 3

2,4,6-Trihydroxyacetophenone
(2,4,6-THAP), 1g

C8H8O4H2O

OH
O
HO

169,04953

186,16

206154

153,05462

152,20

231829

155,03388

154,12

201346

1 kDa < mass < 30 kDa

3-HPA

mass < 5 kDa

HCCA

H2O

C
CH 3
OH

2,5-Dihydroxyacetophenon
(2,5-DHAP), 1g

C8H8O3

2,5-Dihydroxybenzoic acid
(2,5-DHB), 1g
2,5-Dihydroxybenzoic acid
(2,5-DHB), 5g

C7H6O4

O
OH
HO
O
HO

peptides/proteins

OH

3-Hydroxypicolinic acid
(3-HPA), 1g
3-Hydroxypicolinic acid
(3-HPA), 5g

C6H5NO3

-Cyano-4-hydroxycinnamic acid
ester (CNME), 1g

C11H9NO3

140,03422

OH

139,11

mass > 3 kDa

2,5-DHB

201224

SDHB

203070

OH
N

SA

203074

OH

C
O
O

204,06552

203,19

201225

190,04987

189,17

201344

Phosphoproteins
or mass > 8 kDa

2,5-DHAP

OCH 3
CN
HO

-Cyano-4-hydroxycinnamic acid
(HCCA), 1g
-Cyano-4-hydroxycinnamic acid
(HCCA), 5g
-Cyano-4-hydroxycinnamic acid
(HCCA), portioned, 10 tubes
Dithranol (DIT), 1g

C10H7NO3

CN

OH

polar

255344

HO

C14H10O3

SA

203072

OH

227,07027

OH

226,23

209783

2,5-DHB
polymers
IAA

SDHB, 5g

C7H6O4

154,12

non-polar

209813

DIT

HO
OH

OH

C8H8O4

168,15

H 3 CO

OH

2,5-DHB

OH

Sinapinic acid (SA), 1g

Sinapinic acid (SA), 5g

C11H12O5

O
H3CO

225,07575

224,22

201345
203073

188,07060

187,20

209803

OH

carbohydrates

SDHB

HO

2,4,6-THAP

OCH3

trans-Indole-3-acrylic acid
(IAA), 1g

C11H9NO2

O
H

C
C

OH

C
H

N
H

Peptide / Protein Matrix Kit

74

HCCA, 2,5-DHB
and SA

205931

Please see page 74 for matrices details.

75

Molecular Weights

Conversion Factors for Important Physical Units

Molecular Weights of Selected Glycan Residues

Energy Equivalents

Symbol

Elemental
Composition

Deoxyribose

dRib

C5H8O3

116,04734

116,12

Arabinose

Ara

C5H8O4

132,04226

132,11

Ribose

Rib

C5H8O4

132,04226

132,11

Xylose

Xyl

C5H8O4

132,04226

132,11

Fucose

Fuc

C6H10O4

146,05791

146,14

Galactosamine

GalN

C6H11NO4

161,06881

161,16

Glucosamin

Residue Name

Monoisotopic
Average Mass
Mass

GlcN

C6H11NO4

161,06881

161,16

Galactose

Gal

C6H10O5

162,05282

162,14

Glucose

Glc

C6H10O5

162,05282

162,14

Mannose

Man

C6H10O5

162,05282

162,14

Glucuronic acid

GlcA

C6H8O6

176,03209

176,13

N-acetylgalactosamin

GalNAc

C8H13NO5

203,07937

203,20

N-acetylglucosamin

GlcNAc

C8H13NO5

203,07937

203,20

Muramic acid
N-acetylneuraminic acid

Mur
NANA

C11H17NO7
C11H17NO8

275,10050
291,09542

275,26
291,26

Joule
Hertz
cm1
Kelvin
Joule
1
1.5091905 E+33
5.03411762 E+22
7.242964 E+22
Hertz
6.62606876 E34
1
3.335640952 E11
4.7992374 E11
1.98644544 E23
2.99792458 E+10
1
1.4387752
cm1
Kelvin
1.3806503 E23
2.0836644 E+10
0.6950356
1
eV
1.602176462 E19
2.417989491 E+14
8.06554477 E+03
1.1604506 E+04
based on the Fundamental constants with E = mc2 = hc/ = h = kT and 1 eV = (e/C) J

eV
6.24150974 E+18
4.13566727 E15
1.239841857 E04
8.6173432 E05
1

Force Units: Si unit = Newton (N), cgs unit = dyne, Weight = massgn
N
p
kp
dyne

N
1
0.00980665
9.80665
1.0 E05

p (pond)
101.9716
1
1000
1.019716 E03

kp
0.1019716
1.00 E03
1
1.019716 E06

dyne
1.0 E+05
980.665
980665
1

Energy and Work Units: SI unit = Joule (J), cgs unit: 1 erg = 10-7 Joule
J
kp m
kWh
kcal
BTU
eV

J=Nm
1
9.80665
3.600 E+06
4184
1055.06
1.602176 E19

kp m
0.101972
1
3.670978 E+05
426.6493
1.075862 E+02
1.633765 E20

kWh
2.777778 E07
2.724069 E06
1
1.162222 E03
2.930722 E01
4.450489 E26

kcal
2.390057 E04
2.343846 E03
860.4207
1
2.521654 E01
3.829293 E23

BTU
9.478134 E04
9.294874 E03
3412.128
3.965651
1
1.518564 E22

eV
6.241512 E+18
6.120832 E+19
2.246944 E+25
2.611448 E+22
6.585169 E+21
1

kpm/s
0.1019716
101.9716
1
76.04024
0.4266493
0.1185137

PS
1.341022 E03
1.341022
1.315093 E02
1
5.610835 E03
1.558565 E03

cal/s
0.2390057
239.0057
2.343846
178.2266
1
0.2777778

kcal/h
0.8604207
860.4207
8.437844
641.6157
3.6
1

atm
9.86923 E06
9.67841 E05
1
0.9869233
1.315789 E03
0.9678411

bar
1.0 E05
9.80665 E05
1.01325
1
1.333224 E03
9.800665 E01

Torr = mmHg
7.500617 E03
7.355592 E02
760
750.0617
1
735.5592

at = kp/cm2
1.019716 E05
1.0 E04
1.033227
1.019716
1.359510 E03
1

h
2.777778 E04
1.666667 E02
1
24
168
8765.82

d
1.157407 E05
6.944444 E04
4.166667 E02
1
7
365.2425

week
1.653439 E06
9.920635 E05
5.952381 E03
1.428571 E01
1
52.1775

year
3.168874 E08
1.901324 E06
1.140795 E04
2.737907 E03
1.916535 E02
1

Power Units: SI unit = Watt (W)

Molecular Weights of Nucleotide Residues (compatible to BioTools 3.2)
Nucleotide Residue

Elemental
Composition

Monoisotopic Mass

Averaged Mass

AMP

C10H12N5O6P

329,05252

329,21

GMP

C10H12N5O7P

345,04744

345,21

UMP

C9H11N2O8P

306,02530

306,17

CMP

C9H12N3O7P

305,04129

305,18

dAMP

C10H12N5O5P

313,05761

313,21

dGMP

C10H12N5O6P

329,05252

329,21

dTMP

C10H13N2O7P

304,04604

304,20

dCMP

C9H12N3O6P

289,04637

289,18

Hypoxanthine

C10H11N4O6P

314,04162

314,19

7-deaza-dGMP

C11H13N4O6P

328,05727

328,22

7-deaza-dAMP

C11H13N4O5P

312,06236

312,22

2-amino-purine

C10H12N5O5P

313,05761

313,21

dAMP-thioCH3

C11H14N5O4SP

343,05041

343,30

dGMP-thioCH3

C11H14N5O5SP

359,04533

359,30

dTMP-thioCH3

C11H15N2O6SP

334,03885

334,29

dCMP-thioCH3

C10H14N3O5SP

319,03918

319,28

ddCMP

C9H12N3O5P

273,05146

273,19

ddAMP

C10H12N5O4P

297,06269

297,21

ddTMP
ddGMP

C10H13N2O6P
C10H12N5O5P

288,05112
313,05761

288,20
313,21

76

W
kW
kpm/s
PS
cal/s
kcal/h

W = J s1
1
1.0 E+03
9.80665
745.7
4.184
1.162222

kW
1.0 E03
1
9.80665 E03
0.7457
4.184 E03
1.162222 E03

Pressure Units: SI unit = Pascal

Pa = N/m2
kp/m2
atm
bar
Torr
at = kp/cm2

Pa = N/m2
1
9.80665
1.01325 E+05
1.0 E+05
133.3224
9.80665 E+04

kp/m2
0.1019716
1
1.033227 E+04
1.019716 E+04
13.59510
1.0 E+04

Time Units: SI unit = second

s
min
h
d
week
year

s
1
60
3600
86400
604800
31556952

min
1.666667 E02
1
60
1440
10080
525949.2

Temperature Conversion: SI unit = Kelvin

K
C
F
R

Kelvin (K)
1
TK = TC + 273.15
TK = (5/9)(TF + 459.67)
TK = (9/5)TR

Centigrade (C)
TC = TK 273.15
1
TC = (5/9)(TF 32)
TC = (5/9)TR 273.15

Fahrenheit (F)
TF = (9/5)TK 459.67
TF = (9/5)TC + 32
1
TF = TR 459.67

Rankine (R)
TR = (9/5)TK
TR = (9/5)(TC + 273.15)
TR = TF + 459.67
1

77

IUPAC Periodic Table of Elements

18 (VIIIA)

1 (IA)
1

Hydrogen

H1
+1-1

-259.34
-252.87
-240.18

Lithium

Li3

180.5
1342

2 (IIA)
2
2

+1

Sodium

Na11

97.80
883

+1

2
8
18
8
1

2
8
18
18
8
1

Potassium

K19

63.38
759

+1

39.0983
0.0000123%

Rubidium

Rb37

39.31
688

+1

85.4678
2.31 10 -8%

Cesium

Be4

K
L
M
N
O
P
Q

1287
2471

9.012182
2.38 10 -9%

Magnesium

2
8
2

22.98976928
0.000187%
2
8
8
1

Beryllium

2
8
18
8
2

Calcium

Ca20

842
1484

+2

40.078
0.000199%

Strontium

Sr38

777
1382

+2

87.62
7.7 10 -8%

Barium

1541
2836

+3

44.955912
-7
1.12 10 %

Yttrium

Y39

1522
3345

+3

88.90585
1.51 10 -8%

Lanthanum

2
8
10
2

Titanium

Ti22

+2+3+4

Zirconium

2
8
18
10
2

91.224
3.72 10 -8%

Hafnium

Actinides

2
8
18
32
18
10
2

Th90

Radium

700

+2

[226]

+3

138.90547
-9
1.45 10 %

Actinium

1051

+3

[227]

Cerium

798
3443

+3+4

140.116
-9
3.70 10 %

Thorium
+4

1750
4788

232.03806
1.09 10-10%

32
10
2

1855
4409

+4

Lanthanides

[223]

+2

137.327
-8
1.46 10 %

918

Zr40

Ce58

+1

27

727
1897

1668
3287

47.867
-6
7.8 10 %

2
8
18
19
9
2

Fr87

Ra88

Sc21

Ac89 3198 188 Rf104

Francium

2
8
18
32
18
8
2

2
8
18
9
2

Scandium

2
8
18
32
18
9
2

2
8
18
32
18
8
1

+1

132.9054519
-9
1.21 10 %

Ba56

2
8
9
2

2233
4603

+4

178.49
-10
5.02 10 %

Rutherfordium
2

32
32
10
2

+4

[267]

Vanadium

2
8
11
2

V23

2
8
18
12
1

Nb41

2
8
18
32
11
2

2
8
18
32
32
11
2

1910
3407

+2+3+4+5

50.9415
-7
9.6 10 %

Niobium

2477
4744

+3+5

92.90638
2.28 10 -9%

Tantalum

Ta73

3017
5458

+5

180.94788
-11
6.75 10 %

Dubnium

Db105
[268]

Praseodymium Neodymium
2
8
18
21
8
2

Pr59

931
3520

+3

140.90765
-10
5.44 10 %

Protactinium

2
8
18
32
20
9
2

Pa91
+5+4

1572

231.03588

2
8
18
22
8
2

2
8
18
32
21
9
2

Nd60

1021
3074

+3

144.242
-9
2.70 10 %

Uranium

U92

1135
4131

+3+4+5+6

238.02891
2.94 10-11%

2075
4000

2
4

Aluminum

2
8
3

Chromium

2
8
13
1

Cr24

1907
2671

+2+3+6

51.9961
0.000044%

Molybdenum

2
8
18
13
1

2
8
18
32
12
2

2623

+6

95.96
8.3 10 -9%

Tungsten

W74

3422
5555

+6

183.84
-10
4.34 10 %

Sg106
[271]

Promethium

2
8
18
23
8
2

+2+3+4+7

54.938045
0.000031%

Technetium

1042

13
2

[98]

Rhenium

2
8
18
32
13
2

Re75

2
8
18
32
32
13
2

Bh107

[145]

Np93

644

+3+4+5+6

[237]

3186
5596

+4+6+7

186.207
-10
1.69 10 %

Bohrium

[272]

Samarium

24
8
2

+3

2157
4265

+4+6+7

Pm61 3000 188 Sm62

Neptunium

2
8
18
32
22
9
2

1246

1074
1794

+2+3

150.36
-10
8.42 10 %

Plutonium

2
8
18
32
24
8
2

Iron

Mn25 2061 148 Fe26

Mo42 4639 188 Tc43

Seaborgium

2
8
18
32
32
12
2

Manganese

2
8
13
2

Pu94

640
3228

+3+4+5+6

[244]

1538
2861

+2+3

55.845
0.00294%

Ruthenium

2
8
18
15
1

Ru44

2
8
18
32
14
2

Os76

2
8
18
32
32
14
2

Hs108

2
8
18
25
8
2

2334
4150

+3

101.07
6.1 10 -9%

Osmium

3033
5012

+3+4

190.23
-9
2.20 10 %

Hassium

[277]

Europium

Eu63

822
1596

+2+3

151.964
-10
3.17 10 %

Americium

2
8
18
32
25
8
2

1176

Cobalt

2
8
15
2

Co27

2
8
18
16
1

Rh45

2
8
18
32
15
2

Ir77

+2+3

58.933195
-6
7.3 10 %

Rhodium

[243]

1964
3695

+3

102.90550
1.12 10 -9%

Iridium

2446
4428

+3+4

192.217
-9
2.16 10 %

Meitnerium

2
8
18
32
32
15
2

Mt109
[276]

Gadolinium

2
8
18
25
9
2

Gd64

32
25
9
2

1313
3273

+3

157.25
-9
1.076 10 %

Curium

Am95 2011 188 Cm96

+3+4+5+6

1495
2927

1345

+3

[247]

Nickel

9 (VIII) 10 (VIII)
2
8
16
2

2
8
18
18
0

2
8
18
32
16
2

Nickel

1455
2913

Ni28
+2+3

58.6934
0.000161%

Palladium

Pd46

1554.9
2963

+2+4

106.42
-9
4.5 10 %

Platinum

Pt78

1768.4
3825

+2+4

195.084
-9
4.4 10 %

11 (IB)
Copper

2
8
18
1

Cu29

2
8
18
18
1

Ag47

2
8
18
32
18
1

Au79

1084.62
2562

+1+2

63.546
-6
1.70 10 %

Silver

961.78
2162

+1

107.8682
-9
1.58 10 %

Gold

1064.18
2856

+1+3

196.966569
-10
6.1 10 %

2
8
18
18
2

2
8
18
32
18
2

Zinc

Zn30

419.53
907

+2

65.38
-6
4.11 10 %

Cadmium

Cd48

321.07
767

+2

112.411
-9
5.3 10 %

Mercury

-38.83

660.32
2519

+3

Gallium

2
8
18
3

Ga31

2
8
18
18
3

In49

29.76
2204

+3

69.723
-7
1.23 10 %

Indium

156.60
2072

+3

114.818
-10
6.0 10 %

Thallium

8 Tl
Hg80 356.73
81
1477 18
+1+2

200.59
-9
1.11 10 %

32
18
3

304
1473

+1+3

204.3833
-10
6.0 10 %

4492t
3642s

2
5

12.0107
0.033%

2
8
4

26.9815386
0.000277%

12 (IIB)
2
8
18
2

Al13

Carbon

C6

+2+4-4

10.811
6.9 10 -8%

Key to Table: The IUPAC Group Numbers 1 to 18 are used (CAS group numbering in
parentheses). Information presented: EZ = element symbol and nuclear charge (protons);
melting, boiling, critical point (MP, BP, CP) in C (sublimation or critical temp. marked with
s or t); population of electron levels K - Q; possible oxidation states; IUPAC mean atomic
weights updated 2005 based on terrestrial isotope abundances (12C = 12.0000); for unnatural
elements atom. wt. of most abundant isotope is given in brackets; total element abundance (%)
in the solar system.
78

Boron

B5
+3

At.Weight
Abundance%

4 (IVB)3 (IIIB)
5 (VB) 4 (IVB)
6 (VIB) 5 (VB)
7 (VIIB)6 (VIB)
8 (VIII)7 (VIIB)
9 (VIII)8 (VIII)

La57 3464 188 Hf72

28.44
671

2
8
18
18
8
2

3 (IIIB)

2
8
18
18
9
2

Cs55

2
3

M.P.
B.P.
C.P.
Ox.States

EZ

+2

24.3050
0.00350%
2
8
8
2

Element

Key to Table

650

Mg12 1090

4.002602
8.9%

13 (IIIA) 14 (IVA) 15 (VA) 16 (VIA) 17 (VIIA)

Group

+2

6.941
1.86 10 -7%
2
8
1

-272.2

1.00794
91.0%

2
1

Helium

He2 -268.93
-267.96

Silicon

1414
3265

Si14
+2+4-4

-210.00
-195.79
-146.94
123+4+5

N7

Phosphorus

2
8
5

44.15
280.5
721
+3+5-3

P15

2
8
18
18
4

Sn50

2
8
18
32
18
4

Pb82

2
8
18
31
8
2

Tm69 1950 188 Yb70

+2+4

72.64
-7
3.9 10 %

Tin

231.93
2602

+2+4

118.710
-8
1.25 10 %

Lead

327.46
1749

+2+4

207.2
-8
1.03 10 %

2
8
18
5

2
8
18
18
5

2
8
6

2
8
18
32
18
5

817t 2
614s 8
1400 18
6
+3+5-3

74.92160
-8
2.1 10 %

Sb51

630.63
1587

+3+5-3

121.760
-9
1.01 10 %

Bismuth

Bi83

271.40
1564

+3+5

208.98040
-10
4.7 10 %

2
7

Sulfur

115.21
444.60
1041
+4+6-2

S16

2
8
18
18
6

2
8
18
32
18
6

Fluorine

F9
-1

-219.62
-188.12
-129.02

2
8

2
8
7

Chlorine

-101.5
-34.04
143.8
+1+5+7-1

Cl17

Neon

-248.59

Ne10-246.08
-228.7
0

18.9984032
2.7 10 -6%

32.065
0.00168%

As33

Antimony

-218.79
-182.95
-118.56

15.9994
0.078%

Arsenic

Ge32

Oxygen

O8
-2

30.973762
0.000034%

2
8
18
4

938.25
2833

2
6

14.0067
0.0102%

28.0855
0.00326%

Germanium

Nitrogen

20.1797
0.0112%
2
8
8

35.453
0.000017%

Argon

-189.35

Ar18-185.85
-122.28
0

39.948
0.000329%

Selenium

Bromine

Krypton

Se34

Br35

Kr36-153.22
-63.74

221 2
685 8
1493 18
7
+4+6-2

78.96
-7
2.03 10 %

Tellurium

Te52

449.51
988

+4+6-2

127.60
-8
1.57 10 %

Polonium

254
962

Po84
+2+4

[209]

-7.2 2
58.8 8
315 18
8
+1+5-1

79.904
-8
3.8 10 %

Iodine

2
8
18
18
7

I53

113.7 2
184.4 8
546 18
18
+1+5+7-1
8

2
8
18
32
18
7

At85

126.90447
-9
2.9 10 %

Astatine

[210]

302

2
8
18
32
18
8

-157.36

83.798
-7
1.5 10 %

Xenon

-111.75

Xe54-108.04
16.58
0

131.293
-8
1.5 10 %

Radon

Rn86
0

-71
-61.7
104

[222]

Darmstadtium Roentgenium Coper nicium

2
8
18
32
32
16
2

Ds110

2
8
18
27
8
2

Tb65

[281]

Terbium

1356
3230

+3

158.92535
1.97 10-10%

Berkelium

2
8
18
32
27
8
2

Bk97
+3+4

1050

[247]

2
8
18
32
32
17
2

Rg111

[280]

Dysprosium

2
8
18
28
8
2

Dy66

1412
2567

+3

162.500
1.286 10 -9%

Californium

2
8
18
32
28
8
2

Cf98
+3

[251]

900

2
8
18
32
32
18
2

Cn 112

2
8
18
29
8
2

Ho67

[285]

Holmium

1474
2700

+3

164.93032
2.90 10-10%

Einsteinium

2
8
18
32
29
8
2

Es99
+3

[252]

860

Erbium

2
8
18
30
8
2

Er68

2
8
18
32
30
8
2

Fm100

1529
2868

+3

167.259
8.18 10-10%

Fermium
+3

1527

[257]

Thulium

1545

+3

168.93421
1.23 10-10%

Mendelevium

2
8
18
32
31
8
2

Md101
+2+3

[258]

827

Ytterbium

32
8
2

2
8
18
32
32
8
2

819
1196

+2+3

173.054
8.08 10-10%

Nobelium

No102
+2+3

[259]

827

2
8
18
32
9
2

Lutetium

Lu71

1663
3402

+3

174.9668
1.197 10-10%

Lawrencium

2
8
18
32
32
9
2

Lr103

1627

+3

[262]

Adapted by W. E. Hull from the Table prepared by Richard B. Firestone (rbf@lbl.gov),

Isotopes Project, Lawrence Berkeley National Laboratory; see R. B. Firestone, C. M. Baglin,
and S.Y. F. Chu, 1999 Update to the 8th Edition of the Table of Isotopes, John Wiley & Sons,
(1999); for Atomic Wt. updates see T. B. Coplen, Pure Appl Chem 73 (2001) 667-683 and
R. D. Loss, Pure Appl Chem 75 (2003) 1107-1122.

79

Chemical Tables

Chemical Tables

Properties of Selected Nondeuterated Solvents

Properties of Selected Nondeuterated Solvents

Solvent

Formula

MWave

Density
d420
[g/mL]

Viscosity
25
[mPas, cP]

MP

BP

[C]

[C]

Refrac.
Index
nD20

Dielec.
Const.

Dipole
Mom.
[D]

Chemical Shift
H
C
(ppm)
(ppm)

Acetic acid

C2H4O2

60.05

1.049

1.13

16.5

118.1

1.3716

6.17

1.7

2.10
11.42

20.8
178.1

Acetone

C3H6O

58.08

0.788

0.306

94.5

56.2

1.3587

20.7

2.8

2.05

30.50
205.4

Solvent

Formula

HexamethylC6H18N3OP
phosphoramide (HMPA)

MWave

Density
d420
[g/mL]

179.20

1.027

Viscosity
25
[mPas, cP]

MP

BP
[C]

Refrac.
Index
nD20

Dielec.
Const.

Dipole
Mom.
[D]

233

1.4588

30.6

5.5
0.08

[C]
7.2

Hexane

C6H14

86.18

0.6594

0.294

95.4

68.8

1.3749

1.89

Methanesulfonic acid

CH4O3S

96.11

1.48

10.52

18

168

1.430

Chemical Shift
H
C
(ppm)
(ppm)
2.4
2.6

36.6

Acetonitrile

C2H3N

41.05

0.784

0.35

45.2

81.7

1.3441

37.5

3.44

1.93

1.6
117.8

2.8

39.6

Methanol

CH4O

32.04

0.791

0.544

97.7

64.7

1.3284

32.6

1.70

3.31

49.0

Benzene

C6H6

78.11

0.8789

0.604

5.5

80.2

1.5011

2.29

7.16

128.5

Morpholine

C4H9NO

87.12

1.005

2.011

3.1

128.9

1.4548

1.58

1-Butanol

C4H10O

74.12

0.8097

2.55

89.5

117.6

1.3993

17.7

1.70

1.0-1.5
3.5

14, 19
34, 63

7.4

2.6
3.9

46.8
68.9

4.33

62.8

2-Butanone
(methyl ethyl ketone)

C4H8O

72.11

0.805

0.378

86.7

79.6

1.3788

18.5

2.77

1.1, 2.2
2.5

7, 27.5
35, 207

Carbon disulfide

CS2

76.14

1.270

0.363

111.8

46.1

1.628

2.6

Carbon tetrachloride

CCl4

153.82

1.590

0.908

22.9

76.7

1.460

2.22

Chloroform

CHCl3

119.38

1.480

0.537

63.5

61.2

1.4458

4.81

1.08

192.8
96.7
7.26

Nitromethane

CH3NO2

61.04

1.137

0.61

28.7

100.9

1.3817

35.9

3.46

Pentane

C5H12

72.15

0.626

0.224

129.7

36.1

1.3575

1.84

0.04

2-Propanol

C3H8O

60.10

0.786

2.1

87.9

82.4

1.3772

19

1.66

1.2
3.4

25.3
64.0

Pyridine

C5H5N

79.10

0.983

0.95

41.8

115.4

1.510

12.4

2.3

7.21
7.57
8.72

123.5
135.5
149.5

C9H7N

121-151

77.2
129.16

1.098

14.9

237.7

1.6293

9.0

2.2

7-8.8

167.85

1.60

1.58

43.5

146.2

1.486

8.2

1.3

6.0

C2Cl4

165.83

1.622

0.89

22.2

121.1

1.504

2.3

Tetrahydrofuran

C4H8O

72.11

0.889

0.46

108.6

66.0

1.407

7.5

1.68

1.72
3.57

25.26
67.2

Toluene

C7H8

92.14

0.867

0.56

95.0

110.7

1.4969

2.38

0.36

2.09
7.01
7.09

21.3
138.5

Trichloroethylene

C2HCl3

131.39

1.465

0.545

84.7

87.1

1.4767

3.4

0.81

6.4

116.7
124.0

1.0, 2.5

Chloromethane

CH3Cl

50.49

0.916

0.24

97.5

24.1

1.3389

12.6

1.87

3.06

25.6

Quinoline

Cyclohexane

C6H12

84.16

0.7786

0.894

6.5

80.8

1.4262

2.02

1.4

27.6

1,1,2,2-Tetrachloroethane C2H2Cl4

Cyclopentane

C5H10

70.13

0.745

0.44

94.0

49.3

1.4065

1.94

1.5

26.5

Tetrachloroethylene

Dibromomethane

CH2Br2

173.84

2.485

52.7

96.9

1.5419

7.5

1.43

5.0

21.6

o-Dichlorobenzene

C6H4Cl2

147.00

1.31

1.324

17.2

180.3

1.5515

9.9

2.27

7.0-7.4

128-133

1,2-Dichloroethane

C2H4Cl2

98.96

1.253

0.79

35.7

83.4

1.4448

10.4

1.83

3.7

51.7

cis-1,2-Dichloroethylene C2H2Cl2

96.94

1.284

80.0

60.6

1.4490

9.2

1.90

6.4

119.3

trans-1,2-Dichloroethylene C2H2Cl2

96.94

1.257

49.8

47.7

1.4462

2.1

6.3

121.1

C2H2Cl2

96.94

1.213

122.6

31.6

1.4254

4.6

1.34

5.5

115.5
128.9

1,1-Dichloroethylene
Dichloromethane

CH2Cl2

84.93

1.326

0.41

96.7

39.9

1.424

9.0

1.60

5.31

53.73

Diethylether

C4H10O

74.12

0.713

0.230

116.3

34.6

1.3526

4.30

1.25

1.2
3.5

17.1
67.4

Diethylene glycol
C6H14O3
dimethyl ether (diglyme)

134.18

0.947

0.989

64.1

162.0

1.407

7.1

3.3-3.6

59.0
70.5
72

1,2-Dimethoxyethane
(glyme)

C4H10O2

90.12

0.868

Dimethoxymethane

C3H8O2

76.10

0.866

N,N-Dimethylacetamide C4H9NO

87.12

0.9415

Dimethylcarbonate

C3H6O3

90.08

1.069

Dimethylether

C2H6O

46.07

N,N-Dimethylformamide

C3H7NO

73.10

0.46

2.14

69
58

85

1.379

7.20

105.2

42.3

1.3563

2.6

20

166

1.437

37.8

90.5

1.3688

1.71

3.75

3.3
3.5

59
72

3.3
4.4

54.8
97.9

2.1
3

21.5
34, 38
169.6

3.65

54.8
156.9

139

24.5

1.3

59.4

0.9487

0.92

60.5

152.9

1.4305

36.7

3.86

2.8
2.9
8.0

30.10
35.2
162.5

74.0
120.4

Triethylamine

C6H15N

101.19

0.728

0.363

114.7

89.2

1.401

2.42

0.87

Trifluoroacetic acid

C2HF3O2

114.02

1.53

1.14

15.4

72.5

1.285

42.1

2.26

2,2,2-Trifluoroethanol

C2H3F3O

100.04

1.384

1.76

44

74

1.291

8.55

2.52

13, 51
115.7
163.8

3.9
5.0

Water

H2O

18.02

0.9982

0.8909

0.0

100.0

1.3329

80.1

1.85

4.72

o-Xylene

C8H10

106.17

0.88

0.76

25.2

144.5

1.505

2.57

0.5

2.4
6.9

62
126.3
18
125-137

Data were revised 2006 from a variety of sources; density and refractive index are at 20C, other parameters mainly at 25C; exceptions occur when the
solvent is not liquid at these temperatures; MP and BP are means or best values from the NIST Chem WebBook.

Electronegativities according to Pauling

Main group elements

d-block elements

H
2.20

Sc
1.3

Ti
1.5

V
1.6

Cr
1.6

Mn
1.5

Fe
1.8

Co
1.8

Ni
1.8

Cu
1.9

Zn
1.6

Dimethylsulfoxide

C2H6OS

78.14

1.100

1.987

18.5

189.5

1.4783

46.7

4.0

2.49

39.50

1,4-Dioxane

C4H8O2

88.11

1.034

1.18

11.9

101.2

1.4224

2.25

0.45

3.53

67.30

Li
0.98

Be
1.57

B
2.04

C
2.55

N
3.04

O
3.44

F
3.98

Y
1.2

Zr
1.4

Nb
1.6

Mo
1.8

Tc
1.9

Ru
2.2

Rh
2.2

Pd
2.2

Ag
1.9

Cd
1.7

Ethanol

C2H6O

46.07

0.789

1.074

114.4

78.4

1.3614

24.5

1.69

1.10

17.20
56.70

Na
0.93

Mg
1.31

Al
1.61

Si
1.90

P
2.19

S
2.58

Cl
3.16

La
1.1

Hf
1.3

Ta
1.5

W
1.7

Re
1.9

Os
2.2

Ir
2.2

Pt
2.2

Au
2.4

Hg
1.9

Ethyl acetate

C4H8O2

88.11

0.896

0.426

83.8

77.1

1.3724

6.0

1.8

1.2
2.0
4.1

14.3
20.7
60.1
170.4

K
0.82

Ca
1.10

Ga
2.01

Ge
2.01

As
2.18

Se
2.55

Br
2.96

f-block elements

Ethylene carbonate

C3H4O3

88.06

1.321

1.93

36.4

244

1.416

89.6

4.91

4.2

65.0
155.8

Rb
0.82

Sr
0.95

In
1.78

Sn
1.96

Sb
2.05

Tr
2.1

I
2.66

All 1.1-1.3

Ethylene glycol

C2H6O2

62.07

1.115

21 (20 C)

12.6

197.5

1.431

37.7

3.7

63.4

Formamide

CH3NO

45.04

1.133

3.3

2.6

210.5

1.4475

110

3.38

7.2
8.1

165.1

Cs
0.7

Ba
0.9

Tl
1.8

Pb
1.8

Bi
1.9

Po
2.0

At
2.2

Glycerol

C3H8O3

92.10

1.26

940

17.9

290.1

1.474

42.5

3.4
3.7

64.5
73.7

80

81

Chemical Tables

Chemical Tables

Important Abbreviations and Acronyms

Important Abbreviations and Acronyms

adenine

CE

cyanoethyl

EBBA

N-(p-ethoxybenzylidene)-p-butylaniline

MAA

methoxyacetic acid

AA

anisylacetone

CMP

cytidine 5-monophosphate

EDC

ethylene dichloride

Man

mannose

AAO

acetaldehyde oxime

CoA

coenzyme A

EDTA

ethylenediaminetetraacetic acid

MBBA

N-(p-methoxybenzylidene)-p-butylaniline

AC

acetate

Cp (or cp)

cyclopentadiene

EGS

ethylene glycol bis(succinimidyl succinate)

MCA

monochloroacetic acid

Ac

acetyl [CH3C(0)]

12-Crown-4 1,4,7,10-tetraoxacyclododecane

en

ethylenediamine

Me

methyl

acac

acetylacetone

CTA

citraconic anhydride

Et

ethyl

MEM

-methoxyethoxymethyl

ACTH

adrenocorticotropic hormone (corticotropin)

Cys

cysteine (C)

EVA

ethylene vinyl acetate

Mes

mesityl = 2,4,6-trimethylphenyl

ADMA

alkyldimethylamine

DAA

diacetone acrylamide

FA

furfuryl alcohol

Met

methionine (M)

ADP

adenosine 5-diphosphate

DAP

dodecylammonium propionate

FAD

flavin adenine dinucleotide

MMH

methylmercuric hydroxide

AIBN

azobis(isobutyronitrile)

DCB

dicyanobenzene

FMA

fluoroscein mercuric acetate

MOM

methoxymethyl

Ala

alanine (A)

DCEE

dichloroethyl ether

Fmoc

9-fluorenylmethoxycarbonyl

Ms

mesyl = methanesulfonyl = CH3SO2

Am

amyl

DDD

2,2-dihydroxy-6,6-dinaphthyl disulfide

Fuc

fucose

MSA

methanesulfonic acid

AMP

adenosine 5-monophosphate

DDH

1,3-dibromo-5,5-dimethylhydantoin

guanine

MTPA

-methoxy--trifluoromethylphenylacetic acid

AN

acetonitrile

DDM

diphenyldiazomethane

Gal

galactose

MVK

methyl vinyl ketone

APS

adenosine 5-phosphosulfate

DDT

1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane

GDP

guanosine 5-diphosphate

NAC

N -acetyl

Ar

aryl

DEA

N,N-diethylaniline or diethyl amine

Glc

glucose

NAD(P)

nicotinamide adenine dinucleotide (phosphate)

Arg

arginine (R)

DEC

diethylaminoethyl chloride hydrochloride

Gln

glutamine (Q)

NAD(P)H

nicotinamide adenine dinucleotide (phosphate)

Asn

asparagine (N)

DHA

dehydroacetic acid

Glu

glutamic acid (E)

NAI

N-acetylimidazole

Asp

aspartic acid (D)

DHP

dihydropyran

Gly

glycine (G)

NCA

N-chloroacetamide

ATA

anthranilamide

Diglyme

diethylene glycol dimethyl ether

Glyme (glyme) 1,2-dimethoxyethane

ATP

adenosine 5-triphosphate

Diox

dioxane

HAB

BA

benzyladenine

DMAc

N,N -dimethylacetamide

BaP (BAP)

benzo[a]pyrene

DMAA

BBP

benzyl butyl phthalate

DME

BHC

benzene hexachloride

BHT

Nf

nonaflate (C4F9SO2)

4,4-bis(heptyl)azoxybenzene

NM

nitromethane

Hex

hexane (or hexyl) or hexose

NMA

N-methylacrylamide

N,N -dimethylacetoacetamide

HFA

hexafluoroacetone

NMF

N-methylformamide

1,2-dimethoxyethane (glyme)

His

histidine (H)

Ns

p-nitrobenzenesulfonyl

DMF

dimethylformamide

HMDS

hexamethyldisilazide

NTA

nitrilotriacetic acid

2,6-di-t-butyl-4-methylphenol

DML

dimyristoyl lecithin

HMPA

hexamethylphosphoramide

OCBA

o-chlorobenzoic acid

bipy

2,2'-bipyridyl

DMS

dimethylsiloxane

HMPT

hexamethylphosphorous triamide

OCT

o-chlorotoluene

Bn

benzyl (also Bz, BZL, or Bnz)

DMSO

dimethyl sulfoxide

HOAB

p-n-heptyloxyazoxybenzene

ODCB

o-dichlorobenzene

BN

benzonitrile

DMSO2

dimethyl sulfone

HOAc

acetic acid

polymer substituent

Boc

t-butyloxycarbonyl

DMT

dimethyl terephthalate

Hyp

hydroxyproline

PAA

p-azoxyanisole

BOM

benzyloxymethyl [PhCH2OCH2]

DNA

deoxyribonucleic acid

IH

immobilized histamine

PAS

p-aminosalicylic acid

BON

-oxynaphthoic acid

DNF

2,4-dinitrofluorobenzene

IHP

inositolhexaphosphate

PBA

pyrene butyric acid

BPBG

butyl phthalyl butyl glycolate

DOCA

deoxycorticosterone acetate

Ile

isoleucine (I)

PBLG

poly(L-benzyl -glutamate)

Bs

brosylate [BrC6H4SO2]

DPG

2,3-diphosphoglycerate

IMP

inosine 5-monophosphate

PC

propylene carbonate

BSA

O,N -bistrimethylsilyl acetamide

DPL

dipalmitoyl lecithin

IPN

isophthalonitrile

PCA

perchloric acid

BTA

benzoyltrifluoroacetone

dpm

dipivaloylmethanato

KDP

potassium dihydrogen phosphate

PCB

polychlorinated biphenyl

Bu

butyl

DPPH

diphenylpicrylhydracyl

LAH

lithium aluminum hydride (LiAlH4)

PCP

pentachlorophenol

Bz

benzoyl

DST

disuccinimidyl tartrate

LAP

leucine aminopeptidase

PDMS

poly(dimethylsiloxane)

cytosine

DTBN

di-t-butyl nitroxide

LDH

lactic dehydrogenase

PEG

polyethylene glycol

p CBA

p-carboxybenzaldehyde

trans config. (entgegen)

Leu

leucine (L)

PET

Cbz

carbobenzyloxy [PhCH2OC(O)]

EAA

ethyl acetoacetate

Lys

lysine (K)

Ph

phenyl

CD

cyclodextrin

EAK

ethyl amyl ketone

metal

Phe

phenylalanine (F)

CDP

cytidine 5-diphosphate

EBA

N-ethyl-N-benzylaniline

MA

maleic anhydride

phen

1,10-phenanthroline

82

83

Chemical Tables

Chemical Tables

Important Abbreviations and Acronyms

Acronyms and Abbreviations in Quantum Chemistry and Molecular Modeling

PMA

poly(methacrylic acid)

THF

tetrahydrofuran

AEE

Average Excitation Energy

PMMA

poly(methyl methacrylate)

THP

tetrahydropyran

AM1

Austin Method 1, a modified MNDO method (semi-empirical)

POC

cyclopentyloxycarbonyl

Thr

threonine (T)

AMBER

Assisted Model Building and Energy Refinement, P. Kollman's empirical force field for biopolymers

POM

poly(oxymethylene)

TIPS

triisopropylsilyl

AMFI

Atomic Mean FIeld approximation for SO coupling

PPA

poly(phosphoric acid)

TMB

N,N,NN-tetramethylbenzidine

AO

Atomic Orbital

Pr

propyl

TMM

trimethylenemethane

ARCS

Aromatic Ring Current Shielding

Pro

proline (P)

TMS

tetramethylsilyl

BOMD

Born-Oppenheimer Molecular Dynamics simulation

PS

polystyrene

TMU

tetramethylurea

CC

Coupled Cluster methods (ab initio)

PTFE

polytetrafluoroethylene

TNM

tetranitromethane

CCSD(T)

Coupled Cluster method at Singles, Doubles, Triples level

PVA

poly(vinyl alcohol)

TNT

2,4,6-trinitrotoluene

CDFT

Current Density Functional Theory (ab initio)

PVC

poly(vinyl chloride)

Tol

p-tolyl

CFT

Crystal Field Theory

PVF

poly(vinyl fluoride)

TP

thymolphthalein

CHARMM

CHemitry at HARvard Macromolecular Mechanics, empirical force field implementation of M. Karplus

PVP

poly(vinyl pyrrolidone)

TPC

thymolphthalein complexone

CHF

Coupled Hartree-Fock perturbation theory

Pyr (or Py)

pyridine

TPE

tetraphenylethylene

CI

Configuration Interaction

RNA

ribonucleic acid

Tr

trityl = triphenylmethyl

CNDO

Complete Neglect of Differential Overlap (semi-empirical)

SDS

sodium dodecyl sulfate

Triglyme

triethylene glycol dimethyl ether

CNDO/n

Complete Neglect of Differential Overlap (level n = 1 or 2)

Ser

serine (S)

TRIS

tris(hydroxymethyl)aminomethane

CNDO/2H

CNDO/2 modified for hydrogen bonding

SLS

sodium lauryl sulfate

Trp

tryptophan (W)

CPMD

Car-Parrinello Molecular Dynamics simulation

thymine

Ts

tosyl = p-toluenesulfonyl

CSGT

Continuous Set of Gauge Transformations (ab initio)

TAB

trimethylammonium bromide (TMAB)

Tyr

tyrosine (Y)

DFT

Density Functional Theory (ab initio)

TBE

tetrabromoethane

uracil

DFTB

Density Functional Tight Binding method

TCA

trichloroacetic acid

UTP

uridine 5-triphosphate

DGEOM

Distance GEOMetry

TCNQ

tetracyanoquinodimethane

Val

valine (V)

DHF

relativistic four-component Dirac-Hartree-Fock method

TEA

triethylamine

Xyl

xylose

DZ

Double Zeta, a basis set consisting of two STOs for each atomic orbital

Tf

triflate [CF3SO2]

cis configuration (zusammen)

EH

Extended Hckel theory

TFA

trifluoroacetic acid

EHT

Extended Hckel MO Theory

EOM

Equation Of Motion

FEMO

Free-Electron Molecular Orbitals

FPT

Finite Perturbation Theory

GGA

Generalized Gradient Approximation (DFT)

GIAO

Gauge-Including Atomic Orbitals, also used: Gauge-Invariant or Gauge-Independent (ab initio)

GIPAW

Gauge-Including Projector-Augmented Waves (ab initio)

GTO

Gaussian Type atomic Orbital

HF

Hartree-Fock method for self-consistent fields

HFC(C)

HyperFine Coupling (Constant)

HMO

Hckel Molecular Orbitals

Concentration Units for Solutions

Name

Symbol

Definition

Weight percent

wt %

(Grams of solute per grams of solution) x 100

Mole fraction

XA

Moles of A per total number of moles

Molar

Moles of solute per liter of solution

Normal

Equivalents of solute per liter of solution

HOMO

Highest Occupied Molecular Orbital

Formal

Formula weights of solute per liter of solution

IGAIM

Individual Gauge for Atoms In Molecules (ab initio)

Molal

Moles of solute per kg of solvent

IGLO

Individual Gauge for Localized Orbitals (ab initio)

Weight formal

Formula weight of solute per kg of solvent

INDO

Intermediate Neglect of Differential Overlap (semi-empirical)

INDO/S

INDO for Spectroscopy

JWKB

Jeffreys-Wentzel-Kramers-Brillouin, a semiclassical approximation to quantum mechanics

K-LMG

split-valence basis set defined with K, L, M numbers of Gaussians

84

85

Chemical Tables

Physical Tables

Acronyms and Abbreviations in Quantum Chemistry and Molecular Modeling

Colour, Wave Length, Frequency, Wave Number and Energy of Light

LCAO

Linear Combination of Atomic Orbitals (ab initio)

LDA

Local Density Approximation (DFT)

LUMO

Lowest Unoccupied Molecular Orbital (see HOMO)

MCSCF

MultiConfiguration Self Consistent Field (ab initio)

MD

Molecular Dynamics (with any method)

MINDO

Modified Intermediate Neglect to Differential Overlap (semi-empirical)

MINDO/n

Modified Intermediate Neglect of Differential Overlap (n = 1-3, semi-empirical)

MINDO/3H

MINDO/3 modified for hydrogen bonding

MM

Molecular Mechanics (with empirical force field)

MMn

N. L. Allinger's empirical force field for small molecules (n = integer)

MNDO

Modified Neglect of Differential Overlap (semi-empirical)

MNDO/H

MNDO modified for hydrogen bonding

MO

Molecular Orbital

MP2

Mller-Plesset 2nd-order perturbation calc. (ab initio)

MR-CI

Multi-Reference Configuration Interaction

NDDO

Neglect of Diatomic Differential Overlap

NICS

Nucleus-Independent Chemical Shift (aromaticity)

OPLS

Optimized Potentials for Liquid Simulations, W. Jorgensen's empirical force field for biopolymers

PM3

Parameterized Method 3 (a modification of AM1)

PPP

Pariser-Parr-Pople method (semi-empirical)

QSAR

Quantitative Structure-Activity Relationship

REX

Relativistic EXtended Hckel MOs

RHF

Restricted Hartee-Fock method (for SCF calculations)

SCF

Self-Consistent Field

SCPT

Self-Consistent Perturbation Theory

SCRF

Self-Consistent Reaction Field for free radicals

SD

Spin-Dipolar term

SO

Spin-Orbit coupling

SOMO

Singly Occupied Molecular Orbital

SOS

Sum Over States perturbation theory

STO

Slater Type Orbital basis set (ab initio)

STO-nG

Slater Type Orbitals as a sum of n Gaussians

TFD

Thomas-Fermi-Dirac method, a statistical treatment of electron density

UCHF

UnCoupled Hartree-Fock perturbation method

UHF

Unrestricted Hartee-Fock method for SCF calculations

VB

Valence Bond theory

VSEPR

Valence-Shell Electron Pair Repulsion, a theory of molecular geometry

VWN

Vosko, Wilk, Nusair parameterization for LDA

WKB

Wentzel-Kramers-Brillouin method, a semiclassical approximation to quantum mechanics

ZDO

Zero Differential Overlap (semi-empirical)

ZFS

Zero-Field Splitting

ZINDO

Zerner's INDO method

ZORA

Zero-Order Regular Approximatio

86

Colour
Infrared
Red
Orange
Yellow
Green
Blue
Violet
Near Ultraviolet
Far Ultraviolet

[nm]

[Hz]

[cm-1]

1000
0700
0620
0580
0530
0470
0420
0300
0200

3.00 10
4.28 1014
4.84 1014
5.17 1014
5.66 1014
6.38 1014
7.14 1014
1.00 1015
1.50 1015

1.00 10
1.43 104
1.61 104
1.72 104
1.89 104
2.13 104
2.38 104
3.33 104
5.00 104

14

E [eV]

E [kJ mol-1]

1.24
1.77
2.00
2.14
2.34
2.64
2.95
4.15
6.20

120
171
193
206
226
254
285
400
598

Density of Water (H2O)

t [C]

[kg/dm3]

t [C]

[kg/dm3]

t [C]

[kg/dm3]

00
01
02
03
04
05
06
07
08
09
10

0.999841
0.999900
0.999941
0.999965
0.999973
0.999965
0.999941
0.999902
0.999849
0.999782
0.999701

11
12
13
14
15
16
17
18
19
20
21

0.999606
0.999498
0.999377
0.999244
0.999099
0.998943
0.998775
0.998596
0.998406
0.998205
0.997994

22
23
24
25
26
27
28
29
30

0.997772
0.997540
0.997299
0.997047
0.996785
0.996515
0.996235
0.995946
0.995649

Viscosity of Water, in mPa s (cP)

t [C]

t [C]

t [C]

t [C]

00
05
10
15

1.7865
1.5138
1.3037
1.1369

20
25
30
40

1.0019
0.8909
0.7982
0.6540

50
60
70
80

0.5477
0.4674
0.4048
0.3554

090
100
125
150

0.3155
0.2829
0.2200
0.1830

87

Physical Tables

Physical Tables

Viscosities of Various Liquids, in mPa s (cP)

SI Unit System (Systme International) adapted from NIST Publication 330 (2001)

Liquid
Acetic acid
Acetone
Aniline
Benzene
Bromobenzene
Carbon disulfide
Carbon dioxide (liq.)
Carbon tetrachloride
Chloroform
Diethyl ether
Ethanol
Ethyl acetate
Ethyl formate
Formic acid
Mercury
Methanol
n-Octane
Oil, castor
Oil, olive
n-Pentane
Sulfuric acid
Toluene

0C

10C

20C

30C

40C

50C

60C

70C

100C

0.397

1.556
0.436
0.099
1.348
0.704
0.294
1.767
0.581
0.508

1.681
0.814
0.710

0.278
56
0.771

0.358
6.530
0.757
1.325
0.404
0.085
1.135
0.631
0.267
1.447
0.510
0.453
2.241
1.661
0.688
0.618
2420
138
0.254
49
0.668

1.219
0.324
4.390
0.647
1.148
0.375
0.071
0.972
0.569
0.242
1.197
0.454
0.408
1.779
1.552
0.594
0.545
986
84
0.234
27
0.585

1.037
0.295
3.180
0.560
1.007
0.351
0.053
0.845
0.518
0.219
1.000
0.406
0.368
1.456
1.499
0.518
0.485
451
52
0.215
20
0.519

0.902
0.272
2.400
0.491
0.889
0.329

0.744
0.473
0.199
0.830
0.366
0.335
1.215
1.450
0.456
0.436
231
36
0.198
14.5
0.464

0.794
0.251
1.910
0.435
0.792

0.660
0.434
0.183
0.700
0.332
0.307
1.033
1.407
0.402
0.494
125
24.5
0.184
11.0
0.418

0.703

1.560
0.389
0.718

0.591
0.399
0.168
0.594
0.304

0.889
1.367
0.356
0.358
74
17
0.172
8.2
0.379

0.629

1.290
0.350
0.654

0.533

0.154
0.502
0.278

0.778
1.327

0.326
43
12.4
0.161
6.2
0.345

0.464

0.760

0.514

0.400

0.119

0.547
1.232

0.255
16.9

0.130

0.268

Self-Diffusion Coefficients D of Various Liquids at 25C

Liquid
Water (H2O)
Water (D2O)
Methanol (CH3OH)
Methanol (CH3OD)
Methanol (CD3OH)
Methanol (CD3OD)
Ethanol
t-Butanol-d1
Formamide
N,N -Dimethylformamide
N,N -Dimethylacetamide
Dimethyl sulfoxide
Dioxane
Acetone

D [10-9m2s-1]
2.299
1.872
2.415
2.301
2.211
2.111
1.081
0.281
0.551
1.631
1.351
0.731
1.091
4.571

Liquid
Acetonitrile
Pyridine
Nitromethane
Tetrahydrofuran
Benzene
Fluorobenzene
Hexafluorobenzene
Toluene
Carbon disulfide
Carbon Tetrachloride
Chloroform
Acetic acid
Formic acid
Cyclohexane

D [10-9m2s-1]
4.37
1.54
2.39
2.84
2.21
2.39
1.46
2.27
4.32
1.30
2.35
1.08
1.08
1.42

D [10-9m2s-1]
3.091
0.551
5.721
4.261
3.121
2.355
1.771
1.371
1.076
0.811
0.701
0.521
0.291
0.141

Liquid
Cyclopentane
Cyclooctane
n -Pentane
n -Hexane
n -Heptane
n -Octane
n -Nonane
N -Decane
n -Undecane
n -Dodecane
n -Tridecane
n -Tetradecane
Pentan-1-ol
Octan-1-ol

Table by courtesy of Dr. M. Holz (Institute of Phys. Chem., University of Karlsruhe, FRG) and Prof. A Sacco (Dept. Chem., University of Bari, Italy).

Temperature Dependence of the Self-Diffusion Coefficient D of Water (H2O)

t [C]
-5
0
2.5
5
10
15

D [10-9m2s-1]
0.913
1.099
1.199
1.303
1.525
1.765

t [C]
20
25
30
35
40
45

D [10-9m2s-1]
2.023
2.299
2.594
2.907
3.238
3.588

t [C]
50
55
60
65
70
75

Table by courtesy of Dr. M. Holz, Institute of Phys. Chem., University of Karlsruhe, FRG.

88

D [10-9m2s-1]
3.956
4.344
4.748
5.172
5.615
6.078

t [C]
80
85
90
95
100

D [10-9m2s-1]
6.557
7.056
7.574
8.111
8.667

Fundamental SI Base Units

length (l, )
mass (m)
time (t)
electric current (I)
thermodynamic temperature (T)
amount of substance (n)
luminous intensity (Iv)
SI-derived Quantities
area (A)
volume (V)
speed, velocity (v)
acceleration (a)
momentum (p = mv)
moment or inertia (I, J)
mass density ()
specific volume (v)
molar mass (M)
molar volume (Vm)
concentration (c)
molal concentration (m)
kinematic viscosity ()
diffusion coefficient (D)
electric current density (J)
magnetic field strength (H)
magnetization (M = B/0 H)
magnetic dipole moment (m, )
wave number ()
luminance (Lv)
refractive index (n)

Unit Name
meter
kilogram
second
ampere
kelvin
mole
candela
Unit Name
square meter
cubic meter
meter per second
meter per second squared
kilogram meter per second
kilogram square meter
kilogram per cubic meter
cubic meter per kilogram
kg per mole
cubic meter per mole
mole per cubic meter
mole per kilogram

Symbol
m
kg
s
A
K
mol
cd
Symbol
m2
m3
m/s
m/s2
kg m/s
kg m2
kg/m3
m3/kg
kg/mol
m3/mol
mol/m3
mol/kg

SI Prefix
yocto
zepto
atto
femto
pico
nano
micro
milli
centi
deci
deka
hecto
kilo
mega
giga
tera
peta
exa
zetta
yotta

Symbol Factor
y
1024
z
1021
a
1018
f
1015
p
1012
n
109

106
m
103
c
102
d
101
da
101
h
102
k
103
M
106
G
109
T
1012
P
1015
E
1018
Z
1021
Y
1024

square meter per second

ampere per square meter

m2/s
A/m2

ampere per meter

ampere square meter
reciprocal meter
candela per square meter
(dimensionless)

A/m
A m2
m1
cd/m2

Special SI-derived Quantities

plane angle ( = s/r)

Unit Name
radian

Symbol
rad

solid angle (= A/r2)

frequency ( , f)
force (F = ma)
pressure, stress (p, P, = F/A)
energy, work, heat (E, W)
power, radiant flux (P)
electric charge, quantity (Q), flux ()
electric potential (V, ),
pot. difference (U), emf (E)
capacitance (C)
electric resistance (R), impedance (Z)
electric conductance (G = 1/R)
magnetic flux ()
magnetic flux density, induction (B)
inductance (L)
Celsius temperature (, t)

steradian
hertz
newton
pascal
joule
watt
coulomb

sr
Hz
N
Pa
J
W
C

SI-derived and Base Units

m m1 = 1 [2 rad = 360],

1 rad = 57.2957795
m2 m2 = 1 [4 sr = sphere]
s1
m kg s2
N/m2 = m1 kg s2
N m = m2 kg s2
J/s = m2 kg s3
sA

volt
farad
ohm
siemens
weber
tesla
henry
degree Celsius

V
F

S
Wb
T
H
C

W/A or J/C = m2 kg s3 A1
C/V = m2 kg1 s4 A2
V/A = m2 kg s3 A2
A/V or 1 = m2 kg1 s3 A2
V s = m2 kg s2 A1
Wb/m2 = V s m2 = kg s2 A1
Wb/A or V s A1 = m2 kg s2 A2
C = K 273.15
89

Physical Tables
Special SI-derived Quantities
luminous flux (F)
illuminance (Ev)
activity, radioactive decay (A)
absorbed dose, specific energy
dose equivalent (personal, organ)
catalytic activity

Other SI-derived Quantities

angular velocity ()
angular acceleration
moment of force (M),
torque (T = r F)
dynamic viscosity (, )
surface tension (, )
specific energy
molar energy
energy density
heat flux density (I)
thermal conductivity (, k)
heat capacity (Cv , Cp), entropy (S)
specific heat capacity (c) or entropy
molar entropy, molar heat capacity (Cm)

electric field strength (E)

electric field gradient (qab)
electric charge density ()
electric flux density (D)
electric polarization (P = D 0E)
electric dipole moment ()
electric polarizability ()
electric quadrupole moment (eQ)
electric resistivity ( = E / j)
electric conductivity ( = 1 / )
molar conductivity ()
permittivity ()
permeability ( = B/H)

exposure (radiation), ion dose

absorbed dose rate
rf specific absorption rate (SAR)
radiant intensity (I)
radiance (L)
irradiance (E)
luminous energy (Qv)
catalytic activity concentration
90

Unit Name
lumen
lux
becquerel
gray
sievert
katal

Physical Tables
Symbol
lm
lx
Bq
Gy
Sv
kat

SI-derived and Base Units

cd sr = m2 m2 cd
lm/m2 = m2 m4 cd = m2 cd
s1
J/kg = m2 s2
J/kg = m2 s2
s1 mol

Unit Name
radian per second
radian per second squared

SI Symbol SI Base Units

rad/s
s1 [1 Hz = 2 rad s1]
2
s2
rad/s

newton meter
pascal second
newton per meter
joule per kilogram
joule per mole
joule per cubic meter
watt per square meter
watt per meter kelvin
joule per kelvin
joule per kilogram kelvin
joule per mole kelvin

Nm
Pa s
N/m
J/kg
J/mol
J/m3
W/m2
W/(m K)
J/K
J/(kg K)
J/(mol K)

m kg s
N s/m2 = m1 kg s1
kg s2
m2 s2
m2 kg s2 mol1
m1 kg s2
kg s3
m kg s3 K1
m2 kg s2 K1
m2 s2 K1
m2 kg s2 K1 mol1

volt per meter

volt per square meter
coulomb per cubic meter
coulomb per square meter
coulomb per square meter
coulomb meter

V/m
V/m2
C/m3
C/m2
C/m2
Cm
C2 m2 J1
C m2
m
S/m

m kg s3 A1
kg s3 A1
m3 s A
m2 s A
m2 s A
msA
F m2 = kg1 s4 A2
m2 s A
m3 kg s3 A2
m3 kg1 s3 A2

S m2/mol
F/m
H/m

kg1 s3 A2 mol1
m3 kg1 s4 A2
m kg s2 A2

C/kg
Gy/s
W/kg
W/sr

kg s A
m2 s3
m2 s3
m2 kg s3

W/(m2 sr)
W/m2
lm s
kat/m3

kg s3
kg s3
s cd sr
m3 s1 mol

coulomb square meter

ohm meter
siemens per meter
siemens square meter
per mole
farad per meter
henry per meter

coulomb per kilogram

gray per second
watt per kg
watt per steradian
watt per square meter
steradian
watt per square meter
lumen second
katal per cubic meter

Accepted non-SI units

length

area

volume
concentration
time

angular measure

mass
velocity
energy
pressure
nat. log. intensity scale
base-10 log. intensity scale

Unit Name
astronomical unit
nautical mile
ngstrm
are
hectare
barn
liter
moles per liter (molar, M)
minute
hour
day
degree
minute
second
atomic mass unit
metric ton
knot = 1 naut. mile/h
electronvolt
bar
neper
bel, decibel

Symbol
ua, AU
nmi, NM

a
ha
b
L (l)
mol/L
min
h
d

'
''
u
t
kn
eV
bar
Np
B, dB

Value in SI units
1 ua = 1.495 978 70 (30) 1011 m
1 nautical mile = 1852 m
1 = 1010 m = 0.1 nm
1 a = 1 dam2 = 102 m2
1 ha = 1hm2 = 104 m2
1 b = 100 fm2 = 1028 m2
1 L = 1 dm3 = 103 m3
1 M = 1 mol/dm3
1 min = 60 s
1 h = 60 min = 3600 s
1 d = 24 h = 86 400 s
1 = (/180) rad = 60'
1' = (1/60) = (/10800) rad
1'' = (1/60)' = (/648000) rad
1 u = 1.660 538 86 (28) 1027 kg
1 t = 1000 kg
1 nmi/h = 0.514444444 m/s
1 eV = 1.602 176 53 (14) 1019 J
1 bar = 105 Pa = 1000 hPa
1 Np = 1 (= 8.6858896 dB)
1 dB = (1n 10)/20 Np

CGS Units
erg
gal
maxwell
phot
stilb

Symbol
erg
Gal
Mx
ph
sb

SI Value
1 g cm2 s2 = 107 J
1 cm/s2 = 102 m/s2
108 Wb
104 lx
1 cd/cm2 = 104 cd/m2

CGS Units
dyne
gauss
oersted
poise
stokes

Symbol
dyn
G
Oe
P
St

SI Value
1 g cm s2 = 105 N
104 T = 0.1 mT
(103/4) A/m
1 dyn s /cm2 = 101 Pa s
1 cm2/s = 104 m2 s1

non-SI Units
acceleration
bohr (au)
calorie (intern.)
centipoise
dalton
entropy unit
footcandle
horsepower
lambert
mho
miles/h
point (1/72 in)
quad (1015 Btu)
rem
svedberg
ton (register)

X unit

Symbol
gn
a0, b
calIT
cP
Da, u
e.u.

SI Value
9.80665 m s2
5.29177 1011 m
4.1868 J
1 mPa s
1.66053873 1027 kg
4.184 J K1 mol1
10.76391 lx
745.6999 W
104/ = 3.183099 cd/m2
1 siemens
0.44704 m/s
0.3527778 mm
1.055056 1018 J
1 cSv = 102 Sv
1013 s
2.831685 m3

non-SI Units
atmosphere
calorie (therm.)
carat (metric)
curie
debye
fermi
gamma
jansky
light year
miles/gal. (US)
parsec
pound/in2
rad
roentgen
ton (TNT)
torr (mm hg)

ca. 1.002 104 nm

year
(Gregorian)

Symbol
atm
calth
kt
Ci
D
f, fm

Jy
l.y.
mpg
pc
psi
rad
R

Torr

a

SI Value
101325 Pa
4.184 J
200 mg
3.7 1010 Bq
3.33564 1030 C m
1 fm = 1015 m
1 nT = 109 T
1 Jy = 1026 W m2 Hz1
9.46073047258 1015 m
235.215/mpg = L/100 km
3.085677581 1016 m
6.894757 kPa
1 cGy = 102 Gy
1 R = 2.58 104 C/kg
4.184 GJ
1/760 atm =
133.322 3684 Pa
365.2425 d
31 556 952 s

hp

mph
pt
rem
S, Sv

91

Physical Tables

Physical Tables

SI Values of US and Imperial Measures

Linear Measures (1 m = 102 cm = 103 mm)
Name
mil; thou
point (font sizes)
pica
inch (international)
inch (US survey)
hand
link (US survey)
foot (int.)
foot (US survey)
yard (int.)
yard (US survey)
fathom (US survey)
rod (US survey)
chain (US survey)
furlong (US survey)
cable (US survey)
mile (int.)
statute mile (US survey)
nautical mile (int.)
sea mile (US survey)
league

Symbol
mil
pt
in
in
li, lnk
ft
ft
yd
yd
fm
rd
ch
fur
mi
mi
nmi
lea

Equivalents
0.001 in
1/72 in
12 pt
defined
defined: 39.3700 in = 1 m
4 in
33/50 ft
12 in (int)
defined: 1 ft = 12/39.37 m
3 ft; 36 in (int)
3 ft; 36 in
6 ft
25 li; 5.5 yd; 16.5 ft
4 rd; 100 li; 22 yd; 66 ft
10 ch; 40 rd; 220 yd; 660 ft
120 fm; 720 ft
1760 yd; 5280 ft (int)
25 rd; 80 ch; 5280 ft; 8000 li
defined
6080.20 ft
3 nautical miles

Exact SI Value (m)

2.54 E-05
3.527778 E-04
4.233333 E-03
0.0254
0.0254000508001016
0.1016
0.201168402336805
0.3048
0.304800609601219
0.9144
0.914401828803658
1.82880365760732
5.02921005842012
20.1168402336805
201.168402336805
219.456438912878
1609.344
1609.347219
1852
1853.24866649733
5556

Equivalents

Exact SI Value (m2)

6.4516 E-04
0.09290304
0.83612736
25.2929538117141
4046.8564224
4046.87260987425
2.589988110336 E+06
2.58999847031952 E+06

Area Measures (1 m2 = 104 cm2 = 106 mm2)

Name
square inch (int.)
square foot (int.)
square yard (int.)
square rod (US survey)
acre (international)
acre (US survey)
square mile (int.)
square mile (US survey)

Symbol
sq in, in2
sq ft, ft2
sq yd, yd2
sq rd, rd2

sq mi, mi2
sq mi, mi2

144 in2
9 ft2; 1296 in2
30.25 yd2; 272.25 ft2
4840 yd2; 43560 ft2; 0.40468564 ha
10 ch2; 160 rd2; 4840 yd2; 43560 ft2
3097600 yd2
640 acre

Volume Measures (1 L = 1 dm3 = 103 m3; 1 mL = 1 cm3 = 106 m3; 1 l = 1 mm3 = 109 m3)
Name
cubic inch (int.)
cubic foot (int.)
cubic yard (int.)
displacement ton
register ton
cubic mile (int.)
minim
drop
dash
pinch
scruple
drachm
teaspoon (Canada)
teaspoon
tablespoon (Canada)
tablespoon
ounce (Imp)
gill
cup (Canada)

92

Symbol
cu in, in3
cu ft, ft3
cu yd, yd3

Equivalents
0.554 fl oz
1728 in3
27 ft3; 46656 in3
defined as 35 ft3
defined as 100 ft3
cu mi, mi3
5.451776 E9 yd3
Imperial dry and fluid measures (UK, Commonwealth)
min
1/480 fl oz
gtt
1/288 fl oz; 5/3 min
1/384 gi; 1/16 tsp
2 dash; 1/192 gi; 1/8 tsp
fl s
1/24 fl oz; 20 min
fl dr
1/8 fl oz; 60 min
tsp
1/6 fl oz; 80 min
tsp
1/24 gi; 5/3 fl dr; 100 min
tbsp
1/2 fl oz; 3 tsp; 240 min;
tbsp
1/8 gi; 5/8 fl oz; 3 tsp; 5 fl dr; 300 min
fl oz (Imp)
8 fl dr; 480 min
gi (Imp)
5 fl oz
c (CA)
8 fl oz

Exact SI Value (L, dm3)

0.016387064
28.316846592
764.554857984
991.08963072
2831.6846592
4.168181825 E+12
5.919388021 E-05
9.865646701 E-05
3.699617513 E-04
7.399235026 E-04
1.183877604 E-03
3.551633000 E-03
4.735510417 E-03
5.919388021 E-03
1.420653125 E-02
1.775816406 E-02
0.0284130625
0.1420653125
0.2273045

Name
pint
quart
gallon (Imperial)
peck
bucket
bushel
barrel
minim
drop
dash
pinch
dram
teaspoon
tablespoon
ounce (US)
jigger
gill
cup
pint
quart
gallon (US)
barrel
barrel (oil)
pint
quart
board-foot
gal
peck
bushel (dry level)
barrel
seam
cord

Imperial dry and fluid measures (UK, Commonwealth)

Symbol
Equivalents
pt (Imp)
4 gill; 20 fl oz
qt (Imp)
2 pt; 40 fl oz
gal (Imp)
defined as 160 oz av water at 62 F;
4 qt; 8 pt; 32 gi; 160 fl oz
pk
2 gal
bkt
4 gal
bu
8 gal
bl
36 gal
US fluid measures
min
1/480 fl oz
gtt
1/360 fl oz; 4/3 min
1/96 fl oz; 1/16 tsp
2 dash; 1/48 fl oz; 1/8 tsp
fl dr
1/8 fl oz; 60 min
tsp
1/6 fl oz
tbsp
1/2 fl oz; 4 fl dr; 0.5 fl oz
fl oz (US)
1/128 gal; 8 fl dr; 480 min
1.5 fl oz; 12 fl dr
gi (US)
4 fl oz
c (US)
8 fl oz
pt (US)
2 c; 16 fl oz
qt (US)
2 pt; 32 fl oz
gal (US)
defined as 231 in3; 4 qt; 128 fl oz
fl bl (US)
defined as 31.5 gal
bbl
defined as 42 gal (US)
US dry measures
pt
1/64 bu
qt
1/32 bu; 2 pt
fbm
defined as 144 in3
gal
1/8 bu; 4 qt
pk
1/4 bu; 8 qt
bu (US lvl)
defined as 2150.42 in3; 4 pk; 32 qt;
bl
105 qt
8 bu
cd
128 ft3

SI Value (L, dm3)

0.56826125
1.1365225
4.54609
9.09218
18.18436
36.36872
163.65924
6.161151992 E-05
8.214869323 E-05
3.080575996 E-04
6.161151992 E-04
3.696691195 E-03
4.928921594 E-03
1.478676478 E-02
0.0295735295625
0.044360294
0.118294118
0.236588
0.473176473
0.946353
3.785411784
119.240471196
158.987294928
0.5506104713575
1.101220942715
2.359737216
4.40488377086
8.80976754172
35.23907016688
115.628198985075
281.91256133504
3624.556363776

Mass (1 kg = 103 g = 106 mg)

Name
avoirdupois
grain
dram
ounce
pound
stone (UK)
quarter (UK)
hundredweight (short, US)
hundredweight (long, UK)
short ton (US)
long ton (UK)
troy or apothecary
grain
scruple
pennyweight
dram
ounce
pound

Symbol
av
gr
dr av
oz av
lb av

net cwt
gross cwt
ton
ton
t, ap
gr
s ap
dwt, pwt
dr t
oz t
lb t

Equivalents

Exact SI Value (kg)

1/7000 lb
1/256 lb; 7000/256 gr
1/16 lb; 16 dr
defined
14 lb
2 stone; 28 lb
100 lb
8 stone; 112 lb
20 cwt; 2000 lb
20 cwt (UK); 2240 lb

6.479891 E-05
1.7718451953125 E-03
2.8349523125 E-02
0.45359237
6.35029318
12.70058636
45.359237
50.80234544
907.18474
1016.0469088

same mass as in avoirdupois

1/24 oz t; 20 gr
1/20 oz t; 24 gr
1/8 oz t; 60 gr
1/12 lb t; 20 dwt; 8 dr t; 480 gr
12 oz t; 96 dr t; 5760 gr

6.479891 E-05
1.2959782 E-03
1.55517384 E-03
3.8879346 E-03
3.11034768 E-02
0.3732417216

93

Physical Tables

International Dialing Codes / World Time Zones

Fundamental Physical Constants (CODATA 2006) a

Time Zones are listed as increment in hour:min relative to UTC / GMT for ST = standard time;
DST = Daylight Savings (Summer) Time (where used).
Provences or Cities are listed for countries with more than one time zone.
NB: DST runs approximately from March to October in the northern hemisphere and October to March
in the southern hemisphere; exact period depends on country and may change from year to year.
(data adapted by W.E. Hull from www.happyzebra.com and www.worldtimezone.com)

Quantity
Speed of Light (vacuum)
Permeability of vacuum
Permittivity of vacuum
Planck Constant
Elementary Charge (au)
Electron Rest Mass (au)
Proton Rest Mass
Proton/Electron Mass Ratio
Neutron Rest Mass
Deuteron Rest Mass
Atomic Mass Unit (12C/12)
Avogadros Number
Boltzmann Constant
Faraday Constant
Gas Constant
Molar Volume of ideal gas b
Standard Atmosphere
Fine Structure Constant
Inverse Fine-Structure Constant
Bohr Radius (au)
Hartree Energy (au)
Rydberg Constant
Compton Wavelength (Electron)
Bohr Magneton (, e)
Electron Magnetic Moment
Electron Magnetogyric Ratio
Free Electron Land g factor
Nuclear Magneton (N)
Proton Magnetic Moment (free)
(shielded, H2O sphere, 25C)
Proton Magnetogyric Ratio (free)
(shielded, H2O sphere, 25C)
Proton MR freq. in H2O
Electron/Proton Magn. Mom. Ratio
Deuteron Magnetic Moment
Gravitation Constant (Newtonian)
Standard Acceleration (Earth gravity)
= 3.141 592 653 59

Symbol
c, co
0
0 = 1/(0 c02)
h
= h / 2 (au)
e
me
mp
mp / me
mn
md
mu = 1 u = 1 Da
NA
k
F
R
Vm = RT/p
atm
= 0e2c0 / 2h
1/
a0 = 402 / me e2
Eh = 2 / me a02
R = Eh / 2hc0
C = h / me c0
B = e / 2me
e
e = 2 e /
e / 2
ge = 2e / B
N = (me / mp) B
p
p
p
p
p / 2
e / p
d
G
gn
e = 2.718 281 828 46

SI Value
2.997 924 58 108 m s1 (defined)
4 107 H m1 or N A2 (defined)
8.854 187 817 .... 1012 F m1 (defined)
6.626 068 96 (33) 1034 J s
1.054 571 628 (53) 1034 J s
1.602 176 487 (40) 1019 C
9.109 382 15 (45) 1031 kg
1.672 621 637 (83) 1027 kg
1836.152 672 47 (80)
1.674 927 211 (84) 1027 kg
3.343 583 20 (17) 1027 kg
1.660 538 782 (83) 1027 kg
6.022 141 79 (30) 1023 mol1
1.380 6504 (24) 1023 J K1
9.648 533 99 (24) 104 C mol1
8.314 472 (15) J mol1 K1
22.413 996 (39) 103 m3 mol1
101.325 kPa (defined)
7.297 352 5376 (50) 103
137.035 999 679 (94)
0.529 177 208 59 (36) 1010 m
4.359 743 94 (22) 1018 J
1.097 373 156 8527 (73) 107 m1
2.426 310 2175 (33) 1012 m
9.274 009 15 (23) 1024 J T1
9.284 763 77 (23) 1024 J T1
1.760 859 770 (44) 1011 s1 T1
28.024 953 64 (70) GHz T1
2.002 319 304 3622 (15)
5.050 783 24 (13) 1027 J T1
1.410 606 662 (37) 1026 J T1
1.410 570 419 (38) 1026 J T1
2.675 222 099 (70) 108 s1 T1
2.675 153 362 (72) 108 s1 T1
42.576 3881 (12) MHz T1
658.210 6848 (54)
0.433 073 465 (11) 1026 J T1
6.674 28 (67) 1011 m3 kg1 s2
9.806 65 m s2 (defined)
ln 10 = 2.302 585 092 99

au = atomic units; uncertainty of last digits shown in ( ); source: http://physics.nist.gov/constants

b
at STP of 273.15 K and 101.325 kPa = 1 atm.
a

94

Country (Code) - Provinces / Cities

Afghanistan (+93)
Albania (+355)
Algeria (+213)
Angola (+244)
Argentina (+54) DST only in Buenos Aires and some
provinces in the northeast
Armenia (+374)
Australia (+61) - W. Austr. (Perth)
Australia (+61) - N. Terr. (Darwin),
Australia (+61) - Queensland (Brisbane)
Australia (+61) - Cap. Terr. (Canberra), N.S.W. (Sydney),
Victoria (Melbourne), S. Austr. (Adelaide), Tasmania (Hobart)
Austria (+43)
Azerbaijan (+994)
Bahamas (+1)
Bahrain (+973)
Bangladesh (+880)
Barbados (+1)
Belarus (+375)
Belgium (+32)
Belize (+501)
Benin (+229)
Bermuda (UK)
Bhutan (+975)
Bolivia (+591)
Bosnia-Herzegovina (+387)
Botswana (+267)
Brazil (+55) / Rio Branco
Brazil (+55) / Manaus
Brazil (+55) / Salvador, Recife
Brazil (+55) / Brasilia, Rio de Janeiro, Porto Alegre, Sao Paulo
Brazil (+55) / Fernando de Noronha
Brunei (+673)
Bulgaria (+359)
Burkina Faso (+226)
Burundi (+257)
Cambodia (+855)
Cameroon (+237)
Canada (+1) - Newfoundland & Labrador
Canada (+1) - Pr. Edward Island, Nova Scotia,
New Brunswick
Canada (+1) - Ontario (Toronto, Ottawa),
Quebec (Montreal, Quebec)
Canada (+1) - Manitoba (Winnipeg)
Canada (+1) - Alberta (Edmonton, Calgary), NW Territories
Canada (+1) - Saskatchewan
Canada (+1) - British Columbia (Vancouver), Yukon Terr.
Canary Islands (Spain)
Central African Republic (+236)
Chad (+235)
Chile (+56)
China (+86)
Colombia (+57)
Congo, Repub. (+242) / Kinshasa

ST
+4:30
+1
+1
+1

DST
+2

+4
+8
+9:30
+10

+5

+10

+11

+1
+4
5
+3
+6
4
+2
+1
6
+1
4
+6
4
+1
+2
5
4
3
3
2
+8
+2
0
+2
+7
+1
3:30

+2
+5
4

2:30

6
7
7
8
0
+1
+1
4
+8
5
+1

5
6

+7
+3
+2

+2

+3

7
+1

Country (Code) - Provinces / Cities

Congo, Dem. Repub. (+243) / Lubumbashi
Costa Rica (+506)
Cote dvoire (+225)
Croatia (+385)
Cuba (+53)
Cyprus (+357)
Czech Republic (+420)
Denmark (+45)
Djibouti (+253)
Dominican Republic (+1)
Ecuador (+593)
Egypt (+20)
El Salvador (+503)
Eritrea (+291)
Estonia (+372)
Ethiopia (+251)
Fiji (+679)
Finland (+358)
France (+33)
French Guiana
Gabon (+241)
Galapagos Islands (Ecuador)
Gambia (+220)
Gaza (+970)
Georgia (+995)
Germany (+49)
Ghana (+233)
Gibraltar (UK)
Greece (+30)
Guatemala (+502)
Guadeloupe (France)
Guinea (+224)
Guyana (+592)
Haiti (+509)
Honduras (+504)
Hungary (+36)
Iceland (+354)
India (+91)
Indonesia (+62) - Papua
Indonesia (+62) - Bali, Kalimantan, Lombok, West Timor
Indonesia (+62) - Java, Sumatra
Iran (+98)
Iraq (+964)
Ireland (+353)
Israel (+972)
Italy (+39)
Jamaica (+1)
Japan (+81)
Jordan (+962)
Kazakhstan (+7) / Almaty, Astana
Kazakhstan (+7) / Aqtau, Aqtobe
Kenya (+254)
Kosovo (+381)
Kuwait (+965)

ST
+2
6
0
+1
5
+2
+1
+1
+3
4
5
+2
6
+3
+2
+3
+12
+2
+1
3
+1
6
0
+2
+4
+1
0
+1
+2
6
4
0
4
5
6
+1
0
+5:30
+9
+8
+7
+3:30
+3
0
+2
+1
5
+9
+2
+6
+5
+3
+1
+3

DST

+2
4
+3
+2
+2

+3

+3

+3
+2

+3
+2
+2
+3

+2

+4:30
+1
+3
+2

+3

+2

95

International Dialing Codes / World Time Zones

Country (Code) - Provinces / Cities
Kyrgyzstan (+996)
Laos (+856)
Latvia (+371)
Lebanon (+961)
Lesotho (+266)
Liberia (+231)
Libya (+218)
Liechtenstein (+423)
Lithuania (+370)
Luxembourg (+352)
Macedonia (+389)
Madagascar (+261)
Malawi (+265)
Malaysia (+60)
Maldives (+960)
Mali (+223)
Malta (+356)
Martinique (France)
Mauritania (+222)
Mauritius (+230)
Mexico (+52) - Aguascalientes, Fed. District (Mexico City),
Guanajuato, Guerrero, Jalisco, Nuevo Leon, Quintana Roo,
San Luis Potosi, Veracruz, Yucatan
Mexico (+52) - Chihuahua, Sinaloa
Mexico (+52) - Sonorro
Mexico (+52) - Baja California (Tijuana)
Moldova (+373)
Monaco (+377)
Mongolia (+976) / Choibalsan, Ulaanbaatar
Mongolia (+976) / Hovd
Montenegro (+382)
Morocco (+212)
Mozambique (+258)
Myanmar (+95)
Namibia (+264)
Nepal (+977)
Netherlands (+31)
New Zealand (+64)
Nicaragua (+505)
Niger (+227)
Nigeria (+234)
North Korea (+850)
Norway (+47)
Oman (+968)
Pakistan (+92)
Panama (+507)
Papua New Guinea (+675)
Paraguay (+595)
Peru (+51)
Philippines (+63)
Poland (+48)
Portugal (+351)
Puerto Rico (+1)
Qatar (+974)
Reunion (+262)
Romania (+40)
Russia (+7) / Kaliningrad
Russia (+7) / Kazan, Moscow, Murmansk, Novgorod,
St. Petersburg
Russia (+7) / Samara
Russia (+7) / Chelyabinsk, Novosibirsk, Perm, Ufa,
Yekaterinburg

96

ST
+6
+7
+2
+2
+2
0
+2
+1
+2
+1
+1
+3
+2
+8
+5
0
+1
4
0
+4

DST

+3
+3

+2
+3
+2
+2

+2

7
7
8
+2
+1
+8
+7
+1
0
+2
+6:30
+1
+5:45
+1
+12
6
+1
+1
+9
+1
+4
+5
5
+10
4
5
+8
+1
0
4
+3
+4
+2
+2

+3
+3

+3

+4

7
+3
+2

+2
+1

+2
+2
+13

+2
+6

+2
+1

+4

+5

+5

+6

Country (Code) - Provinces / Cities

Russia (+7) / Omsk
Russia (+7) / Krasnoyarsk
Russia (+7) / Irkutsk
Russia (+7) / Yakutsk
Russia (+7) / Vladivostok, Yuzhno-Sakhalinsk
Russia (+7) / Magadan
Russia (+7) / Anadyr, Kamchatka
Rwanda (+250)
Saudi Arabia (+966)
Senegal (+221)
Serbia (+381)
Seychelles (+248)
Sierra Leone (+232)
Singapore (+65)
Slovakia (+421)
Slovenia (+386)
Somalia (+252)
South Africa (+27)
South Korea (+82)
Spain (+34)
Sri Lanka (+94)
Sudan (+249)
Suriname (+597)
Swaziland (+268)
Sweden (+46)
Switzerland (+41)
Syria (+963)
Tahiti (France)
Taiwan (+886)
Tajikistan (+992)
Tanzania (+255)
Thailand (+66)
Timor-Leste (+670)
Togo (+228)
Trinidad & Tobago (+1)
Tunisia (+216)
Turkey (+90)
Turkmenistan (+993)
UAE - Abu Dhabi, Dubai (+971)
Uganda (+256)
Ukraine (+380)
United Kingdom (+44) - England, Scotland, Wales,
N. Ireland
Uruguay (+598)
USA (+1) - Eastern Zone
(New York, Boston, Miami, Philadelphia...)
USA (+1) - Central Zone
(Chicago, Wichita, New Orleans, Pensicola)
USA (+1) - Mountain Zone (Helena, Denver, Santa Fe)
USA (+1) - Arizona
USA (+1) - Pacific Zone
(Las Vegas, San Francisco, Los Angeles)
USA (+1) - Alaska (Anchorage)
USA (+1) - Hawaii (Honolulu)
Uzbekistan (+998)
Vatican City (+39)
Venezuela (+58)
Vietnam (+84)
Yemen (+967)
Zambia (+260)
Zimbabwe (+263)

ST
+6
+7
+8
+9
+10
+11
+12
+2
+3
0
+1
+4
0
+8
+1
+1
+3
+2
+9
+1
+5:30
+3
3
+2
+1
+1
+2
10
+8
+5
+3
+7
+9
0
4
+1
+2
+5
+4
+3
+2

DST
+7
+8
+9
+10
+11
+12
+13

+2

+2
+2

+2

+2
+2
+3

+3

+3

+1

7
7

9
11
+5
+1
4:30
+7
+3
+2
+2

+2