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CUSTOM FIELDS FOR ASSAY CALCULATIONS IN FOOD

INTRODUCTION
This White Paper discusses how Waters® Empower® 3 Software can increase workflow efficiency and reduce errors
using custom calculations in Food assay. Calculations tailored to your application, such as percent difference, can be
created, without relying on external calculations or specialized software packages.

Figure 1. Create custom fields calculations using the Custom

Field Wizard

USER-FRIENDLY WIZARD
Empower 3 has a user-friendly wizard to assist you in the creation of custom calculations. The wizard provides
options such as: type of calculation (peak or result), type of data (real numbers or Boolean logic), type of sample
the calculation will apply to (standards, samples, controls), and the type of peaks the calculations will apply to
(individual peaks, and/or grouped peaks).

ELIMINATE MANUAL CALCULATIONS AND

TRANSCRIPTION ERRORS
Creating custom calculations in Empower 3 simplifies workflow by eliminating the need to export information
to a separate program. All custom calculations will be automatically processed when the raw data is processed.
Furthermore, it eliminates transcription errors if the user is manually entering information into a separate program
or if the calculations are being made in a laboratory notebook.

INCREASE WORKFLOW EFFICIENCIES

The flexibility of custom calculations in Empower 3 allows for multiple fields to be evaluated with a single formula.
In addition, calculations can be created to summarize all outcomes, allowing users to determine quickly whether
the batch is suitable for release or requires out of specifications investigation.

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WHAT KIND OF CUSTOM CALCULATIONS CAN EMPOWER CREATE?

FIELD TYPE:
Which field does this custom field describe?
Sample: Describes samples, vials, and sample parameters
Sample Set: Describes sample set, used for information that is the same for the entire set of data
Peak: Performs a mathematical calculation pertaining to a peak
Result: Performs a mathematical calculation pertaining to a result-level parameter
Component: Allow the input of analyte information
Distribution: Performs a mathematical calculation pertaining to a distribution slice-level parameter for
GPC/V data

DATA TYPE:
What kind of data will be entered in, or generated by this custom field?
Integer (0): Whole number (without fractional parts)
Text: Alphanumeric entry
Bool (Boolean): The Boolean data type allows for the translation of a mathematical question into 2
possible answers upon processing
Real (0.0): Floating-point number entry (can contain a fraction)
Date: Date entry by the user or from an external source (for example, a LIMS system)
Enum (Enumerated): The Enumerated data type allows creation of a drop-down list or translate a
mathematical question into 3 or more possible answers.

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EXAMPLES OF CUSTOM CALCULATIONS AND THEIR FIELD TYPES AND

DATA TYPES:

CALCULATION OF PERCENT DIFFERENCE IN EMPOWER FOR FOOD

Percent Difference is commonly calculated in the Food industry. This calculation allows users to compare two
independent measurements and determine how much the measurements differ. Empower 3 custom calculation
can help you calculate Percent Difference and subsequently compare calculated Percent Difference against the
maximum acceptable Percent Difference.
The below custom fields are set up using Aspartame as an example.

First, a field, Target Amount was created to allow users to input the target amount of Aspartame expected in the
food sample. The second field, Calculated Percent Difference has a formula that calculates the percent difference
based on the calculated amount and Target Amount.

Subsequently, a third field compares the Calculated Percent Difference against the maximum acceptable percent
different for Aspartame. This Boolean logic field, Aspartame Percent Difference, reports a pass if the Calculated
Percent Difference falls below the threshold. Custom calculations eliminate misinterpretation of the results and are
fully automated.

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CUSTOM FIELD 01
TARGET_AMOUNT

Aim:
The Percent Difference calculation is performed on Samples. Target_Amount allow users to enter a Target
Amount for the samples so that Empower can compare the Target Amount with the Amount calculated in
Empower.

Formula:
This is a user-entered field.

Creating This Custom Field:

Custom Field 1: Target_Amount

From the Configuration Manager window, start the

New Custom Field Wizard by right-clicking on a
project to view its properties, and choose “New” in
the Custom Fields tab in the Properties dialog. Since
we need a real number input that is component-
specific, select “Component” and “Real” as the Field
Type and Data Type, respectively.

The next dialog is the Source Selection dialog. In this

dialog, The Data Source is chosen as “Keyboard”
because the user will enter this information via the
computer keyboard.

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The next dialog allows you to determine how many

precision and characters you can enter for this
field. By a precision of 3, this means the field can
accommodate up to 3 decimal places.

Finally, the Name Entry dialog appears, which

allows you to name the custom field. The name you
choose is displayed for this field in the Run Samples
window, on reports, and throughout the software. In
this case, we will name it Target_Amount.

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CUSTOM FIELD 02
PCT_DIFFERENCE

Aim:
The Percent Difference calculation is performed on Samples. Empower compares the Target Amount with the
Amount calculated in Empower and divide the difference by the Target Amount.

Formula:
Pct_Difference = ABS(Target_Amount-Amount)/Target_Amount*100

Creating This Custom Field:

In the same way, access the New Custom Field

Wizard from the Configuration Manager window. The
field type is Peak as this calculation is performed
for each integrated peak. As the field is expected
to generate a Real number, the Field Type is “Peak”
and Data Type is “Real” respectively.

The next dialog is the Source Selection dialog. In this

dialog, The Data Source is chosen as “Calculated” as
Empower will be performing a calculation. The user
can specify the Sample Type and Peak Type that
this calculation will be generated for. As the Percent
Difference calculation is only required for known
peaks found in samples, “Unknowns Only” is chosen
as the Sample Type and “Founds Only” is selected
for the Peak Type.

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The next dialog is the Formula Entry dialog. Here,

Percent Difference is calculated by taking the
absolute value of the difference between Target_
Amount and Amount divided by the Target_Amount,
then multiplied by 100. The formula is entered into
the Field Edit box at the top of the dialog. Beneath
the Field Edit box, there are a list of available Fields
and Operations. The user can double click the Field
and Operation to enter it into the Field Edit box.

The next dialog allows you to determine the

precision and number of characters you can enter
for this field.

Finally, the Name Entry dialog appears, which allows

you to name the custom field. In this case, we will
name it Pct_Difference.

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CUSTOM FIELD 03
PCT_DIFFERENCE_DECISION_ASP

Aim:
The user would like to compare the Percent Difference Calculated (Pct_Difference) with a set
maximum threshold of 15% for Aspartame. The Target Amount for Aspartame is 85.

Formula:
Pct_Difference_Decision_Asp = LT(Pct_Difference,15)

Creating This Custom Field:

In the same way, access the New Custom Field

Wizard from the Configuration Manager window.
The field type is Peak as this calculation is performed
for each integrated peak. As the user would like
Empower to give 2 possible answers to a Boolean
question, “Peak” and “Boolean” is selected in the
Field Type and Data Type areas, respectively.

The next dialog is the Source Selection dialog. In this

dialog, The Data Source is chosen as “Calculated”
as Empower will be performing a calculation. Similar
to Pct_Difference, “Unknowns Only” is chosen as
the Sample Type and “Founds Only” is selected for
the Peak Type.

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The next dialog is the Formula Entry dialog. This

is a Boolean logic field. LT means Less Than.
This formula asks Empower to compare the Pct_
Difference field with a fixed threshold of 15.

If Pct_Difference is less than 15, this field is True and

returns a value of 1. This is then translated into a
“Pass”. Conversely, if Pct_Difference is 15 or more,
this field is False and returns a value of 0. This is
then translated into a “Fail”.

Step

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Finally, the Name Entry dialog appears, which allows
you to name the custom field. Here, we name it Pct_
Difference_Decision_Asp.

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To illustrate the functionality of the custom fields, enter the Target_Amount for Aspartame in the Component Editor.
The Target Amount for Aspartame is 85.

Subsequently, process the sample set and the custom calculations will be automatically generated.

Pct_Difference_Decision_Asp Example: Soft Drink Sample B [Aspartame – Pass]

Figure 2. The Review window demonstrating the custom fields calculations of Pct_Difference and Pct_Difference_Decision_Asp

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Aspartame Percent Difference

Table 1. A tailored report showing Aspartame passing or failing the Percent Difference tolerance.

Empower’s custom calculations functionality can be greatly expanded with the use of generic peak names and
constants. This allows custom calculations to become highly flexible, allowing users to compare multiple peaks
against different thresholds. Subsequently, Boolean calculations enables Empower to generate batch release
decision based on multiple outcomes. These formulae can even be used across various analytical assays that
requires the same calculations.

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SOFT DRINK BATCH RELEASE REPORT

Table 2. A tailored report showing Empower comparing Percent Difference with different thresholds for Acesulfame K and
Aspartame. Both Acesulfame K and Aspartame have to pass threshold for the batch to be released. Empower can evaluate the
response of the outcome of both fields and only generate a Batch Release Decision if both Acesulfame K and Aspartame pass
their threshold.

CONCLUSION
Empower 3 Software provides the tailored calculation tools necessary for final result calculations, without the
time, cost, or potential errors associated with manual calculations, or the use of spreadsheet calculations from
exported chromatography data files. Its flexibility allows users to achieve their calculation objectives with minimal
custom fields. The ability to evaluate multiple fields at a time allows users to make everyday decisions effectively,
eliminating misinterpretation.

Waters Corporation
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Waters, The Science of What’s Possible, and Empower are trademarks of Waters Corporation. Milford, MA 01757 U.S.A.
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©2020 Waters Corporation. Produced in the U.S.A. August 2020 720006974EN
www.waters.com

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