Waters Educational Services United Kingdom Nordic User Training 1 ©2011 Waters Corporation 1 Nisar...

2011 Nordic User Training 1

©2011 Waters Corporation 1

Nisar Ahmed

Waters Educational Services

United Kingdom


Advanced Training for Custom Fields

Agenda Session 1

Inter-Sample and Boolean Custom Fields and Calculations

Exercise

Session 2

Worked Examples of Custom Calculations

Workshop session

— Roundtable discussion on your custom fields or calculations



Intersample Calculations

• User-defined mathematical

calculation between samples

Label.Injection.Channel(Field)

Label from Sample Set

Detector Channel

Injection Number Peak or Result

Parameter


Intersample Summary Calculations

• User-defined mathematical calculation summarizing samples

Label.Injection.Channel.Summary Function(Field)

Mathematical

Label from Sample Set

Detector Channel

Injection Number Peak or Result

Parameter



Intersample Summary Calculations

• Can omit up to 2 of the defining parameters and/or use

wildcards.

• ? - One character

• % -Multiple number characters wildcard

• Must include Summarize Custom Fields at end of Sample set.


Sample Type Specifications

Sample Type Result

All Calculated for all samples

Standards Only Calculated for standard samples only

Unknowns Only Calculated for unknown samples only

Controls Only Calculated for control samples only

Standards and Unknowns Calculated for standard and unknown samples

Standards and Controls Calculated for standard and control samples

Controls and Unknowns Calculated for standard and unknowns samples



Peak Type Specifications

Peak Type Result

All Any peaks except missing peaks

Founds Only Found peaks only

Unknowns Only Unknown peaks only

Groups Only Group peaks only

Founds and Groups Found peaks and group peaks

Founds and Unknowns Found and unknown peaks

Unknowns and groups Unknowns and group peaks


Outline

I. Syntax and Rules of Inter-Sample Custom Calculation

II. Syntax and Rules of Inter-Sample Summary Custom

Calculation

III. Examples



Inter-Sample Custom Calculation Syntax

Syntax:

Label.Injection.Channel(Field)

Example syntax:

A.1.486(Area) Std..(Retention Time)

.2.(Start Time) SAME..(Height)

U%..(Amount) S?.%.(SampleWeight)


Inter-Sample Custom Calculation Rules of Syntax

Example Scenario:

Sample Injection Label (optional)

1 1, 2 A

2 1, 2 A

3 1, 2 A

To calculate the average amount of duplicate injections for

each sample.

Formulas:

(.1.(Amount) + .2.(Amount))/2

(A.1.(Amount) + A.2.(Amount))/2



Inter-Sample Custom Calculation Search Order

Search Order Result Set First

— Search current result set first, if target not found, then search outside

— Must contain the label descriptor (or a „%‟ in place of the label)

Result Set Only— Only search within the current result set

— Cannot do individual processing

Outside First— Search outside of the result set first, if target not found, then search inside


Outside Only— Use outside results - results that are not part of the current result set



Inter-Sample Custom Calculation All or Nothing

All or Nothing

When enabled, the software only calculates the custom field

when the software can locate all targeted results.

When disabled, calculation is performed regardless of all

targeted results are found.

Not applicable to a summary formula.

If there is another inter-sample operation inside of a

summary function, All or Nothing also applies to the inside

portion.

When special values such as -50000, -60000, etc. are used,

“All or Nothing” must be enabled for the translation to take

place.



Inter-Sample Custom Calculation Special Values

Special Values

Value Translation (displayed)

-50000 Blank Cell (No value is displayed)

-60000 ND

-60001 N.D.

-60002 Not Detected

-60003 N/D

-60004 NA

-60005 Not Found

-60006 Below Detection Limit

-60007 BDL

-60008 Below Peak Quantitation Limit

-60009 BPQL

Note: All or Nothing” must be enabled for the translation to take place.


Inter-Sample Custom Calculation Example I-1

Example 1: Special Value Calculation

LOD = 0.01, LOQ =0.06If Amount > LOQ, then return AmountIf Amount < LOD, then return “ND”If LOD ≤ Amount ≤ LOQ, then return “BPQL”

Formula:

GT(Amount, 0.06)*Amount + LT(Amount, 0.01)*-1*60000 + RANGE(Amount, 0.01, 0.06)*-1*60009

Note: Special values -60003 to –60009 do not translate (PCS# 32250)

Value Translation

-60000 ND

-60009 BPQL




Rules of Syntax

1. If no Summary function is used, results that come after the current result are never considered.

2. If no Summary function is used, only one result is targeted.

3. If no Summary function is used, searching stops when the targeted result with the highest Result ID is found.

4. A search order set to Result Set First, Outside First or Outside Only never produces a value for an inter-sample calculation if the label portion of the syntax is not present.

5. A search order set to Result Set Only never produces a value for an individually processed result.

6. An inter-sample custom field with no label portion of the syntax never produces a value for an individually processed result.

(e. g., .2.(Amount), ..(Amount), .%.(Amount) )



Rules of Syntax Cont’d

7. No label assumes the current sample line of the current result set.

8. When the injection and label portions of the inter-sample syntax are not specified, the current injection is used as the targeted result.

9. No channel name always refers to the current channel name.

10. When the label portion is specified, and the injection is not specified, in a non-summary function, the software uses the most recent result before the current result that matches the syntax.





10. When the label portion is specified, and the injection is not specified, in a non-summary function, the software uses the most recent result before the current result that matches the syntax.

Formula: A..(Amount)

Label

Vial

Inj

Sample

Name

Amount

CF3

(With Labels, All or Nothing

disabled)

CF4

(With Labels, All or Nothing

enabled)

1 A 1 1 Spl 1 x1

2 A 1 2 Spl 1 x2 x1 x1

3 A 2 1 Spl 2 x3 x2 x2

4 A 2 2 Spl 2 x4 x3 x3

5 A 3 1 Spl 3 x5 x4 x4

6 A 3 2 Spl 3 x6 x5 x5



Rule 3 and Rule 10

Rule 3: general condition, use highest result ID, include current if valid

Rule 10: particular to the scenario where label is specified, but injection is unspecified, uses highest result ID excluding the current

CF3 Formula: A..(Amount)

CF5 Formula: (A.1.(Amount) + A.2.(Amount))/2

Label

Vial

Inj

Sample

Name

Amount

CF3

(Label specified, inj. unspecified)

CF5

(Label specified, inj. specified)

1 A 1 1 Spl 1 x1 x1

2 A 1 2 Spl 1 x2 x1 (x1 + x2)/2

3 A 2 1 Spl 2 x3 x2 (x3 + x2)/2

4 A 2 2 Spl 2 x4 x3 (x3 + x4)/2

5 A 3 1 Spl 3 x5 x4 (x5 + x4)/2

6 A 3 2 Spl 3 x6 x5 (x5 + x6)/2

Note: All or Nothing disabled for both CFs



Inter-Sample Custom Calculation Rule of Syntax

Illustration of All or Nothing

Formula: (.1.(Amount) + .2.(Amount))/2

Vial

Inj

Sample

Name

Amount

CF6

(No Labels, All or Nothing disabled)

CF7

(No Labels, All or Nothing enabled)

1 1 1 Spl 1 x1 x1/2

2 1 2 Spl 1 x2 (x1 + x2)/2 (x1 + x2)/2

3 2 1 Spl 2 x3 x3/2

4 2 2 Spl 2 x4 (x3 + x4)/2 (x3 + x4)/2

5 3 1 Spl 3 x5 x5/2

6 3 2 Spl 3 x6 (x5 + x6)/2 (x5 + x6)/2



Example 2

Sample Name Injection

A1 1

B1 1

A2 1

B2 1

…

Calculate area ratio of A1/B1, A2/B2, etc.

(Component: Acetone)

Formula:

A..(Acetone[Area])/Acetone[Area] + EQ(Label, “A”)*-1*50000

(Note: name all A series samples with the same label of “A”, no label for B series.)




Example 3

Calculate the Average Response Factor for Bracketing Stds

Label SampleName

Std Std1

Sample1

Sample2

Std Std2

Sample1

Sample2

Std Std3

…

Formulae: Resp_Factor = Area/Amount

1. (Std..(Resp_Factor)+ Resp_Factor)/2+NEQI(Label, “Std”)*-1*50000

2. (SAME..(Resp_Factor)+ Resp_Factor)/2+NEQI(Label, “Std”)*-1*50000


Inter-Sample Summary Custom Calculation Syntax

Syntax:

Label.Injection.Channel.Function(Field)

Example syntaxes:

A…AVE(CCompRef1[Area])

Std.%..MIN(Retention Time)

?1…SUM(Amount)

Note: summary functions include SUM, AVE, MIN, MAX, %RSD.



Inter-Sample Summary Custom Calculation Rules of Syntax

Rules of Syntax

1. When processing a sample set, “Summarize Custom Fields” must be chosen in the sample set.

2. When processing individual samples, “Summarize Custom Fields” is not required. However, a rolling summary rather than an overall summary is calculated.

3. Can target results that are processed after the current result, but within the result set.

4. More than one results can be targeted.

5. A result that is outside of the result set (and has been previously processed) can be referenced only if the Label portion of the syntax is included and the Search Order is set to Result Set First or Outside First. If no label is specified, or if Result Set Only or Outside Only is used, the software will not look outside of the result set.




6. When processing individual results, the Label portion of the syntax must be used and the Search Order must be set to either Result Set First or Outside First.

7. When processing individual results, results that are processed after the current result are not considered as a targeted result.

8. If a label but no injection is specified, the software uses the most recent unique matching results as the targeted results, excluding the current result.





Custom Field Formula

CF_Ave1: … AVE(Amount)

CF_Ave2: A…AVE(Amount)

CF_Ave3: .%..AVE(Amount)

CF_Ave4: A.%..AVE(Amount)

Vial

Inj

Sample

Name

Amount

CF_Ave1

(No Labels)

CF_Ave2

(W/ Labels)

CF_Ave3

(No Labels

Wild Card)

CF_Ave4

(W/ Labels

Wild Card)

1 1 Spl 1 x1 x1 (x1+x2)/2 (x1+…+x6)/6

1 2 Spl 1 x2 x2 x1 (x1+x2)/2 (x1+…+x6)/6

2 1 Spl 2 x3 x3 (x1 + x2)/2 (x3+x4)/2 (x1+…+x6)/6

2 2 Spl 2 x4 x4 (x2 + x3)/2 (x3+x4)/2 (x1+…+x6)/6

3 1 Spl 3 x5 x5 (x3+ x4)/2 (x5+x6)/2 (x1+…+x6)/6

3 2 Spl 3 x6 x6 (x4 + x5)/2 (x5+x6)/2 (x1+…+x6)/6


Inter-Sample Summary Custom Calculation Example II-1

Example 1(.1.(Amount)+.2.(Amount))/2 .%..AVE(Amount)

Vial

Inj

Sample

Name

Amount

CF7

(No Labels, All or Nothing enabled)

CF_Ave3

(No Labels,

Wild Card)

1 1 Spl 1 x1 (x1 + x2)/2

1 2 Spl 1 x2 (x1 + x2)/2 (x1 + x2)/2

2 1 Spl 2 x3 (x3 + x4)/2

2 2 Spl 2 x4 (x3 + x4)/2 (x3 + x4)/2

3 1 Spl 3 x5 (x5 + x6)/2

3 2 Spl 3 x6 (x5 + x6)/2 (x5 + x6)/2

For CF_Ave3 to display results only at the 2nd injection line, use formula

.%..AVE(Amount) + EQ(Injection,1)*-1*50000

NOTE: Can also use SAME function to achieve the goal by labeling each sample differently:

SAME.%..AVE(Amount)



Inter-Sample Summary Custom Calculation Example II-2

Example 2

Calculate the Mean of Retention Time of all Standards and

Samples, and then ratio the Two.

Procedure:

Use S% to identify Stds., U% to identify Samples

Mean of Std: S%.%..AVE(Retention Time)

Mean of Samples formula: U%.%..AVE(Retention Time)

S%.%..AVE(Retention Time)/ U%.%..AVE(Retention)

Time)


Other Custom Fields and Functions Component Type

Some Notes for Component Type CF

Take advantage of CCalRef1, CCompRef1, CCompRef2, CCompRef3

CConst can be used to assign values for each component in the

processing method

Component type CF can carry out the same function as CConst, for

situations where the values change from run to run.

Try to picture the Component Type custom fields as adjusting the X

(Amount or Concentration) & Y (Response) values in the calibration

curve.

Can be Keyboard entry or Calculated.



Other Custom Fields and Functions Boolean and Enum Types

Notes for Boolean and Enum Types

Sample, Sample Set Type

Generates a pull-down list in Run Samples

Peak and Result Type

Syntax for Boolean: Function(Field, Value)

Syntax for Enum: ENUM(Boolean Function(Field, #), Boolean

Function(Field, #), etc.)

Boolean functions: LT, LTE, GT, GTE, EQ, NEQ, RANGE


Other Custom Fields and Functions “Use As” Criteria

“Use As” Calculation Criteria

For Boolean and Enumerated custom fields, to be used for subsequent

CF calculation. The data in the Translation Column of the Translation Definition Table can be:

— Text: text strings. (can then be used with the String Comparison

Functionality)

— Value: numbers (real or integer)

— Position: data in the Translation Column is to be reported for the

current CF, but for subsequent CF calculation, the result in the

Value Column will be used as numeric values

Example:

CF1: GTE(% Area, 25) ---- 1 “Pass”, 0 “Fail”

Note: Use as Text must be selected for CF1

CF2: % Area*EQ(CF1, “Fail”) --- % Area<25 % Area, otherwise 0



Other Custom Fields and Functions String Comparison

String Comparison Functionality

This function allows the comparison of text strings and Boolean or enumerated results sing the following functions: EQ, EQI, NEQ, NEQI

Syntax:

Function(Field or Value, Field or Value)

Example:

Area*EQI(Label, “Std”) + NEQI(Label, “Std”)*-1*50000


Other Custom Fields and Functions Example III-1

Example 1

Using Enum Type to Assign Purity to Components.

(Acetone: 90%, Acetophenone: 95%, Propriophenone: 97%)

Procedure:

Create an Enum CF with the following formula:

ENUM(EQI(Name, “Acetone”), EQI(Name, “Acetophenone”),EQI(Name, “Propriophenone”))

Assign the values in the translation table.

Note: “Name” and “Component” both can be used to identify peaks.



Other Custom Fields and Functions Replace

The Replace Function

To convert a null value into zero. (Blank 0)

Syntax: REPLACE(Field,0)

Example: REPLACE(Area, 0)


Other Custom Fields and Functions Rounding

The Round Function

Syntax:

Round(Field/Number, x)

(where x is the desired position of rounding, an integer, can

be 0, positive or negative)

Example:

Round(2*Height/Amount, 2)



Other Custom Fields and Functions Truncation

Truncation Using The Round Function

Formula: Round (number + 10x/2, x) - 10x

(x: the desired position of truncation)

Example: Round(number +0.5)-1

Original Number Number +

0.5

After Rounding Minus 1(Final Result)

50.3 50.8 51 50

50.5 51.0 51 50

50.9 51.4 51 50

Further examples:

Desired position of Truncation Formula

3 Round(number + 500, 3) - 1000

-2 Round(number + 0.005, -2) - 0.01


Other Custom Fields and Functions Y Value Modifier

Y Value Modifier

This function allows you to capture the Y value of a data point

at a given time.

Syntax:

Yvalue[Peak Field] or Yvalue[time]

Note: The peak field would have to be a time field such as retention time.



Examples

Example

Calculate Percent Impurity but Exclude System Peaks

Scenario 1: If system peaks are known (e.g. X, Y)Percent Impurity = Area of a non-system peak/total area of non-system peaks

Solution: 1. List only the system peaks in the Component tab of the processing

method, then create a Timed Group “Non_System” that includes all impurities and the system peaks and check “Exclude Known” box in the Timed Groups tab.

2. Formula:

Area/Non_System[Area] + EQI(Name, “X”)*-1*50000 +EQI(Name, “Y”)*-1*50000


Examples and ExercisesExample IV-1

Solution: Exclude known peaks in the processing method


©2009 Waters Corporation | COMPANY CONFIDENTIAL©2011 Waters Corporation

Examples


Examples

Example 1

Scenario: Product and impurities are known (a, b, c, d, e),

unknowns are excluded from the calculation.

Solution:

In the processing method, create a Named Group by including all

knowns and call it “Product_and_Impurities”

Use Formula:

Area/Product_and_Impurities[Area] + EQ(( EQI(Name, “a”) +

EQI(Name, “b”) + EQI(Name, “c”) + EQI(Name, “d”) +

EQI(Name, “e”)),0)*-1*50000

Note: The “Percent Unknowns” is a default field in the custom field list. It gives the sum

of all unknowns in %Area.



Examples

Example 2

Calculate the %RSD of a Series of Injections.

Formula:

Same sample, multiple injection

.%..%RSD(Area)

Different samples, multiple injections

A?.%..%RSD(Area)


Examples

Example 3: Calculation Between Related SamplesSample layout

U1

U2U3U4U5U6…

To Calculate Area ratio of U1/U4, U2/U5, U3/U6, etc.

Solution 1: Create a CF for each pair,

Or

Solution 2: Label each pairs the same and use formula:

SAME..(Area)/Area



Examples

Example 4: Use of Wildcard and the | (or) Operator

Scenario:

A series of samples labeled as A1, A2, … An, B1, B2, … Bn, C1,

C2, … Cn (n<10).

Calculate the average area of Uracil peak for samples labeled with

an A, calculate the average area of Ethyl Paraben peak for samples

labeled with a B, calculate the average area of Propyl Paraben

peak for samples labeled with a C, and return a result only at lines

An, Bn, Cn, etc.

Formula:

EQ(Name, “Uracil”)*A?.%..AVE(Area) + EQ(Name, “Ethyl

Paraben”)*B?.%..AVE(Area) + EQ(Name, “Propyl

Paraben”)*C?.%..AVE(Area) + LT((NEQ(Label, “An”)| NEQ(Label,

“Bn”)| NEQ(Label, “Cn”), 1)*-1*50000


Examples

Example 5

Vial Type Injection

1 Standard 1,2

2 Sample 1

Calculate the ratio of each peak area in the sample over the

average area of the duplicate standard injections proceeding the

sample. The standard has only one component, identified as

CCalRef1.

Solution:

- Label the standard as “Std”- Use formula

Area/Std.%..AVE(CCalRef1[Area])



Examples

Example 6

Calculate % error of Response Factor Between Bracketing Standards.

Formula:

RF = .%..AVE(Area/Amount)

Pct_error = 0.5*ABS((SAME..(RF)-RF))/((SAME..(RF)+RF))

Pct_error_Std = Pct_error + NEQI(Label, “Std”)*-1*50000


Examples

Example 7

1. Calculate the Sum of %Area of peaks <0.05% for Known

Peaks

2. Calculate the Sum of %Area of peaks <0.05% for Unknown

Peaks

(Known Peaks: Acetone, Acetophenone, Propiophenone)

Solution:

1. SUM(% Area*LT(% Area, 0.05)*(EQI(Name, “Acetone”) +

EQI(Name, “Acetophenone”) + EQI(Name, “Propiophenone”)))

2. SUM(% Area*LT(% Area, 0.05)*NEQI(Name, “Acetone”)*

NEQI(Name, “Acetophenone”)*NEQI(Name, “Propiophenone”))



Summary

Inter-sample Custom Field Definitions

Syntax

Inter-Sample Syntax Rules

Examples


Questions?



ExercisesUse Goa_Customfield Project

Custom Fields Workshop



Examples of Custom Calculations

Nisar Ahmed

Waters Education Services

United Kingdom


Agenda

Worked Custom Field (custom calculation) Examples

— Amount Corrected for Dry Weight

— % Label Claim

— Purity

— % Related compounds

— % Area Rejection

— Standard Concordance

— (cf) term in Boolean and Enumerators




Custom Fields

Amount Corrected

for Dry Weight


Amount Corrected for Dry Weight

There are many “correction” calculations

— Area Corrected for Purity

— Amount corrected for Salt to Base Ratio

— Amount corrected for RRF

— And lots more………

— This example looks at

— Amount corrected for Dry Weight

o Calculates amount of main component(s)

• Standard Empower

o Corrects the calculated value with a value called Dry Weight

• Dry Weight is a sample custom field

o The value of interest is no longer the Amount field but the

corrected amount field




Calculation in SOP

100

Dry Weight*

1

std refWt *

area Std

area Sample Amount Dry Weight

Dry Weight Weight of sample when dried


100

Dry Weight*std refWt *

area Std

area Sample Amount Dry Weight

Breakdown calculation for Empower

Create Dry Weight custom field

This is the Amount calculated by Empower

Use Calibration curve from…Std Area and = Area of Std(s) used in BracketWt ref std = std value entered into component editor

Amount calculated from calibration curve and Sample area

Number coded in to custom calculation

Amount*(Pct_DryWeight/100)

This is how this looks in Empower




Custom Fields in Empower

Here are the two custom fields

used

Values are entered in to

SampleSet using this one

Calculation of corrected

amount using the calibration

curve to calculate Amount

then corrected for the Dry

Weight entered in the

SampleSet


% Related Compounds

Dry Weight in SampleSet




% Related Compounds


Custom Fields

Percent Label Claim




Label Claim

A custom field which uses amount

— Amount compared to the Label Claim of the Product


• Standard Empower

o Corrects the calculated value with a value called Label

Claim

• Label Claim is value for cconst1

• Mapped to Custom Field for review and reporting

o The values of interest are both the Amount field and %

Label Claim field


Calculation in SOP

100

Claim Label*

1

std refWt *

area Std

area Sample Claim Label %

Label Claim Expected amount of active in product




100*Claim Label/std refWt *area Std

area Sample Claim Label %


Use cconst1 and mapped to Label Claim custom Field




Number coded in to custom calculation

(Amount/cconst1/100)




The first custom field is Calculation

of corrected amount using the

calibration curve to calculate Amount

then divided by cconst1 (processing

method) which represents the Label

Claim of the Product.

The second custom field is not

needed for the Calculation, it maps

the cconst1 value to a custom field

so it can be seen in review and used

in reports.




% Label Claim

Use of cconst1 in Processing Method

— This can be used for multi component products with altering

the calculation


% Label Claim

Viewing Results in Peaks Table (Review)




Custom Fields

% Purity Calculations


Purity

A custom field which corrects Area before calculating

amount

— This a pre-calibration Correction

o Corrects Area of components

• Custom Field called Corrected_Area

o Corrected_Area used as Y value of Processing Method

• Custom Fields can be used to replaced Area in Y axis

and amount in X axis

o The Amount field now has the Amount corrected for Purity




Calculation in SOP

Purity

100*

1

std refWt *

area Std

area Sample Assay

Purity=Purity of reference Standard


std refWt *Area Std CorrectedPurity

area Sample Assay





Amount






Requires 2 Custom Fields

1. The Purity Custom Field

Component Type

2. The corrected area custom field

Calculated Peak Custom Field

Corrected_Area = Area*(100/Purity)



The first custom field where the user

enters the Purity Value of the

Standard. This is a Component level

custom field

The second custom field is a Peak

type custom Field, it calculates the

Area corrected for the Purity of the

Reference Standard




Purity

We modify the Processing Method to use the Corrected Area— In the Components Tab, the Y value is changed to Corrected_Area

o By default this will show Area so this will need to be changed


Purity

We enter the Purity value against the Std in the component

editor




Purity

The Calibration Curve now has Corrected_Area on the Y axis and Amount on the X Axis— This means that the Amount field show the Amount with the Standards Purity

taken into account


Purity


— Amount without Purity Corrected




Purity


— Amount with Purity Corrected


Custom Fields

% Related Compounds




% Related Compounds

Used to calculate the values of named (and unnamed)

peaks, then expressed as % of main component.

— Also call % Impurities


o Calculates amount of named peaks

• Either based on a standard of main component or a

standard of the Impurity

o Calculates Amount of un-named peaks (Not available before

Empower 2154*)

• based on a standard of main component

o Expresses the Amounts as a percentage of the main

component

*Work around for customers not on Empower 2154


Calculation in SOP

100*RRF

1*

08.0

1*

82.329

36.293*

50

10*

100

content water - std refPurity *

50

std refWt *

area Std

area Sample compound Related %

RRF Relative Response FactorPurity ref std Calculated purity of standardWater content Calculated water content of standard293.36 MW of main component base329.82 MW of main component salt0.08 “Factor”





100*RRF

1*

08.0

1*

82.329

36.293*

50

10*

100

content water - std refPurity *

50

std refWt *

area Std

area Sample compound Related %

Create component custom fields for Purity ref std and Water content




You out the RRF values into Cconst1 in processing method and use Cconst1 in the calculation

Numbers coded in to custom calculation

Amount/50*((Purity-Moisture)/100)*(10/50)*(293.36/329.82)*(1/.08)*(1/CConst1)*100



Custom Field in Empower

For this to work for unnamed

peaks as well as named

peaks, you must select all

for Peak Type

Note: This is not available in

Empower 1154




% Related Compounds



% Related Compounds

Moisture and Purity Custom fields in this calculation

This value relates to the standard or standards, in the

method.

Can use either sample or component custom field

Sample custom field is only used if there is only one

standard component.

If there are multiple standards components in the same vial,

the component custom field must be used.

These custom fields are used instead of the cconst fields in

the processing method.




% Related Compounds

Purity custom field as Type - Sample

The same type of

custom field is created

for Moisture


% Related Compounds

Purity and Moisture custom fields in a SampleSet




% Related Compounds

Calculation of unnamed peaks

Processing Method uses default peaks

— Make the Main component the default peak

— Unnamed peaks now use values of main component

— REMEMBER must have custom calculation peak type = all


Custom Fields

% Area Rejection




% Area Calculation

% Area is a default calculation in Empower

However, some times you may want to reject peaks based

on size

— i.e. Too small

In Empower this can be done either by report or custom

calculation

— % Area rejection by report simply removes peaks below the

threshold from the table

— Using custom calculations can also recalculate the % Area

allowing for the rejected peaks


%Area Reject

Using the Report




%Area Reject

Custom Fields

This would be done in stages

— TestSmallPeaks

o Test for % Area Reject and assign a Value of 1 or 0.

— AcceptArea

o Multiply the Area by Value “TestSmallPeaks”

— SumRemainingPeaks

o Total values from “AcceptArea” Peaks

— RemainingAreaPercent

o Based only on “Accepted” Peaks


%Area Reject

TestSmallPeaks

— GT(% Area,1)

It tests for %Area less than 1

asigns a Value of 1 or 0, which is

used in next Custom Field.

This is an example of a Boolean

Custom Field




%Area Reject

AcceptArea

— Area*TestSmallPeaks

(True statement►1 and False statement►0)

It mutiples the Peaks Area by

the answer from the

TestSmallPeaks (1 or 0)

Custom Field.

All the Peaks that have % Area

less than the Rejection

Parameter are 0, the other are

the real “Area”.

This is an example of a Peak

Custom Field


%Area Reject

SumRemainingPeaks

— SUM(AreaAccept)

Sums the Values (Area) in the

AcceptArea custom field. Ie a

Total area count with out the

peaks that have a % Area less

than the Rejection Parameter

This is an example of a Result

Custom Field




%Area Reject

RemainingAreaPercent

— AreaAccept/SumRemainingPeaks*100

Calculates the new % Area

after disregarding the small

peaks


Custom Field


%Area Reject





%Area Reject

Viewing Results in Peaks Table (Report)


Custom Fields

Standard Concordance





Comparing the difference between two Standards that have

been prepared separately

This would be done in stages

— Concordance

o Uses the other Custom Fields below to do final Calculation

— StdCheckAveStd1

o Averages the Areas of Std1

— StdCheckAveStd2

o Averages the Areas of Std2

— Std1SampleWt

o Uses the weight of Std1

— Std2SampleWt

o Uses the weight of Std2



Concordance

—

((StdCheckAveStd1/StdCheckAveStd2)*(Std2SampleWt/Std1S

ampleWt))


Custom Field

Uses 4 other Custom Fields

— StdCheckAveStd1

— StdCheckAveStd2

— Std2SampleWt

— Std1SampleWt





StdCheckAveStd1

— STD1.%..AVE(Area)

Uses The Label (STD1) from

the Sample Set to Identify the

sample, the “%” is a wild card

to show that you are not

specifying an injection, AVE is

a summary function to

average the value of area for

any sample in this Sample Set

with the Label STD1.

This is an example of a

Summary Field



All summary functions require a line in the sample set with

the Function “Summerize Custom Fields”





StdCheckAveStd2

— StdCheck.%..AVE(Area)

Uses The Label (StdCheck)

from the Sample Set to

Identify the sample, the “%” is

a wild card to show that you

are not specifying an injection,

AVE is a summary function to

average the value of area for

any sample in this Sample Set

with the Label StdCheck.


Summary Custom Field



Std1SampleWt

— STD1..(Value)

“Value” is the

number entered in

the Component

Editor for the

“standard amount”.


intersample Custom

Field





Std2SampleWt

— StdCheck..(Value)

“Value” is the

number entered in

the Component

Editor for the

“standard amount”.


intersample Custom

Field








Viewing Results in Peaks Table (Report)



Alternative Concordance Calculations

— Not everyone performs theses calculations in the same way,

here are two alternatives:

((StdCheckAveStd2/StdCheckAveStd1)*(Std1SampleWt/Std

2SampleWt))

((StdCheckAveStd1-StdCheckAveStd2)/(StdCheckAveStd1))

Or you can use the Control function and %Deviation

Calculation (Standard Empower, no Custom Fields required)




Custom Fields

(fc) in Enumerators/Boolean


(fc) in Enumertors/Boolean

Ways of replacing Values with Text for one criteria but

present the actual value for another.

— i.e. LOD

o If signal to noise is less than 10, show “Below LOD”

o If signal to noise is Greater than or equal to 10 show the

signal to noise value

— i.e. Reaction monitoring

o If Amount is too Low, show “Keep Mixing”

o If Amount is too High, show “over cooked”

o If Amount is just right then show the Concentration




(fc) in Boolean

LOD

— GTE([sn],10)

“[s/n]” is the default

Empower calculation for signal

to noise as defined in the

Suitability tab of the

processing method.

This will return the phrase

“Below LOD” if s/n is less than

10 and the actual s/n if s/n is

greater than or equal to 10


(fc) in Boolean

The “(fc)” term in the Translation Definition and “Field” in

the Use as: drop down box

By putting the field name

you want to display in the

tanslation definition followed

by (fc)

i.e. [s/n] (fc)

For this to work you must

put Field in the “Use As”

drop down box




(fc) in Boolean



(fc) in Enumerator

LOD

— ENUM(LTE(Amount,1),RANGE(Amount,1,3),GT(Amount,3))

You Must use the ENUM

Operator at the start of

Enumerator custom fields

This uses 3 other Operators,

LTE (less than or Equal to),

Range (between one value

and another), GT (Greater

than)




Summary

Custom fields/calculations can enable you to perform your

spreadsheet or SOP calculations in a compliant

environment, and also save you time.

Waters Educational Services United Kingdom Nordic User Training 1 ©2011 Waters Corporation 1 Nisar...

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