Empower 3 FR2 Advanced Custom Fields BooleanEnumerated and Inter Sample Calculations

Nordic User Meeting 2013

Empower 3 FR2 Advanced Custom Fields Boolean/Enumerated and Inter Sample Calculations By Ronald Haas Service Data Specialist/Certified Trainer Central Europe

Custom Field (Examples)  Determination of Theobromine (ThBr) and Caffeine (Caf) In Tea is used as Custom Field examples

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Login:System/Manager

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Open Project: CustomFieldsPart_Two and minimize it. This project we will use for the entire workshop

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Explanation Custom Fields flowchart

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Boolean Custom Field A Boolean custom field is where you assign the Bool data type and use special functions to return True or False. GT( GTE( LT( LTE( EQ( NEQ( EQI ( NEQI( RANGE(

Boolean Functions Greater than Greater than or equal Less than Less than or equal Equal Not equal Equal, case insensitive Not equal, case insensitive Range

ENUM(

Enumeration

& | ,

Boolean Operators AND OR Comma separator ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Example 1 Boolean CF Examples:

GT(Area,20000) Any Area above 10000 is true

GT(ThBr[Area],20000) The Area of ThBr above 20000 is true

GT(ThBr[Area],20000)>(Caf[Area],400000) The Area of ThBr above 20000 and the Area of Caf above 400000 is true

GT(ThBr[Area],20000)|GT(Caf[Area],400000) The Area of ThBr above 20000 or the Area of Caf above 400000 is true

GT(CCompRef1[Area],CConst1) CCompRef1 and CConst1 are specified in the Processing Method

20000 400000

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GT(CCompRef1[Area],CConst1)

Go To Project ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Always first make the CF active in the project Then take the Sample Set in Review

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Process

GT(CCompRef1[Area],CConst1)

Save Processing Method

, Close Review

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Change CF existing to meet criteria: ThBr>20000 and Caf>400000

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GT(CCompRef1[Area],CConst1)>(CCompRef2[Area],CConst2)

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Go To Project ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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GT(CCompRef1[Area],CConst1)>(CCompRef2[Area],CConst2)

Save Processing Method, Close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Example 2: Enumeration Custom Field  Definition :A custom field with Enumeration is a data type with one ore more Boolean expressions  A Boolean always has two statements Fail/Pass GT(CCompRef1[Area],CConst1)  A Enumeration has more than two possible answers Low/Good/High ENUM(LT(CCompRef1[Area],CConst1),RANGE(CCompRef1[Area],CConst1,CConst2) ,GT(CCompRef1[Area],CConst2))

 The same functions and operators apply as in Boolean

 An Enumerated CF always starts with: Enum

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Sometimes a Field is too big and does not fit the window. When you get an error message: Copy the Field to Word or Wordpad where it is easier to troubleshoot.

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Copy to word

ENUM(LT(CCompRef1[Area],CConst1),RANGE(CCompRef1[Area],CConst1,CConst2), GT(CCompRef1[Area],CConst2))

Copy this back

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ENUM(LT(CCompRef1[Area],CConst1),RANGE(CCompRef1[Area],CConst1,CConst2), GT(CCompRef1[Area],CConst2))

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ENUM(LT(CCompRef1[Area],CConst1),RANGE(CCompRef1[Area],CConst1,CConst2),GT(CCompRef1[Area],CConst2))

Close review

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Example 3 Boolean CF Area_Limit/Area_GT05 (Explanation of Use As)

Calculate the % Area above 0.5% of the Main Component Caf. First Custom Field:

Area_Limit=GT(Area,(Caf[Area]*0.005))

Caf

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GT(Area,Caf[Area]*0.005) GT(Area,(Caf[Area]*0.005)) GT(Area,(Caf[Area]*0.005))

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Close Review

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Example 2 Boolean CF Limit Change the Caf to CCompRef1!!!!!!!!!! To make it more general

GT(Area,(CCompRef1[Area]*0.005))

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GT(Area,CCompRef1[Area]*0.005)

Go To Project ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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GT(Area,(CCompRef1[Area]*0.005))

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CCompRef •Custom Component Reference, the field in the Components table that identifies one or more peaks to be referenced when custom results are to be calculated based on the specified peaks. Use CCompRef1 to CCompRef3 where average ratios and other interpeak calculations are needed for calculation. •The field in the Processing Method window that specifies a peak to be used in a custom calculation formula applied to all components in a result. CCalRef •Custom Calculation Reference, the field in the Processing Method window that specifies a reference peak to be used in a custom calculation that is applied to all components in a result. CCalRef is used for calculating interpeak custom results for all peaks in the Components table (in the Processing Method window).

Change CCompRef1 to CCalRef1

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GT(Area,CCalRef1[Area]*0.005)

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Save and Close review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Next step is to multiply the Area with Area_Limit.

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Area*Area_Limit

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Save and Close Review

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Boolean CF : Use As Use as: Position calculates with the value column then you can enter text in the translation column. With this CF it not possible to use in further calculations.

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GT(Area,CCalRef1[Area]*0.005)

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Close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Boolean CF : Use As Use as: Fields combines the entered text with a parameter, here Area. Only Area in the translation column writes the text “Area” and with (fc) behind it, Empower writes the Area. But you cannot use it for any further calculation.

Change Position to Field and Translation to Area (fc)

Go To Project

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Close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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To exclude the Caf Area: change Area_Limit to: GT(Area,CCalRef1[Area]*0.005)&NEQ(Area,CCalRef1[Area]) and set the Use As back to Position

GT(Area,CCalRef1[Area]*0.005)&NEQ(Area,CCalRef1[Area])

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Next create a Custom Field to summarize the Area above 0.5%

SUM(Area_GT_05)

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Close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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And finally: Custom Field Pct_Area_Gt05=Area_GT_05/Sum_Area_Gt05*100

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Area_GT_05/Sum_Area_GT05*100 Area_GT_05/Sum_Area_Gt05*100

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Close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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InterSample Calculations:

 Syntax:

Label.Injection.Channel(Field)  Example: —S0101.1.”Acquity TUV ChA”(Area) —This would take the area of this TUV channel of the first injection of the sample labeled “S0101” and plug it into the calculation. —Comments: o You can omit parts of the syntax but don’t omit the periods • Label.Inj.(Field) = No Channel • Label..Channel(Field) = No Injection • Label..(Field) = No Inject or Channel • .Inj.(Field) = No Label or Channel ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Example 4: Blank subtraction In the Blank we have a peak that interferes with Caffeine. To correct this we subtract the Blank area from the Standard and Sample areas

We create CF: Corr_Area=Area-(BL..(Area)) And use this in the Comp. Table as the Y-ax value

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Use Result Set Only to be sure that the Blank injection comes from the same Sample Set. Must process the Sample/Result Set

Area-BL.1.(Area)

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In Review: First Change the Proc.Mth. and Alter Sample

Save PM and close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Because of the “Result Set Only” Process the Sset to get a ResSet

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Close Review ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Example 5: Average between 2 injections of the same vial

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Mean_Area

(.1.(Area)+.2.(Area))/2

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Create a Report to view the results or use tab Peaks with a View filter

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Summarized Custom Fields

Summary Functions are: Prod AVE MAX MIN SUM %RSD

Multiplication Average Maximum value Minimum value Summation Percent Relative Standard Deviation

•Syntax for Custom Field with summarize function : Label.Injection.Channel.Function(Field)

First CF: AVE_Area= …AVE(Area) ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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AVE_Area

...AVE(Area)

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On the way back it calculates the summarized custom fields ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Summarize Custom Field Incrementally Calculations

Empower calculates according to the brackets

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We change this CF to average both injections with %

% is everything (wildcart) like * in windows. ? is one character

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.%..AVE(Area)

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First CustomFields Update then Result Set Process using Existing Integration and Quantitate Only adds the new results to the same Result Set.

Calibrate and Quantitate always gives a new Result Set Go To Peak with View Filter LastResults

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First CustomFields Update then Result Set Process using Existing Integration and Quantitate Only …AVE(Area)

.%..AVE(Area)

Next example is the average of two vials with the same label

% ?

SAME

is everything (wildcart) like * in windows. is one character is all with the same label

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SAME.%..AVE(Area)

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First Update the CustomFields then Result Set Process using Existing Integration and Quantitate Only Then Go To Peaks using last results. …AVE(Area)

.%..AVE(Area)

SAME.%..(Area)

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At last we do want only a value at the second injection with CF .%..AVE(Area), For this there are:

Used in CF’s like: EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*-60004 Here it says that only when Injection=2 Empower must do the calculation: .%..AVE(Area) And Only when Injection=1 must write NA (Not Applicable) acording to the table

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EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*-60004

EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*-60004

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First Update the CustomFields then Result Set Process using Existing Integration and Quantitate Only Then Go To Peaks using last results. …AVE(Area)

SAME.%..(Area)

.%..AVE(Area)

EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*-60004

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EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*-60004 EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*50000

EQ(Injection,2)*.%..AVE(Area)+EQ(Injection,1)*-50000 EQ(Injection,2)*.%..AVE(Area)-EQ(Injection,1)*50000

EQ(Injection,2)*.%..AVE(Area)

-EQ(Injection,1)*50000

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If you have time Last example Goal: From 2 injections from the same vial calculate for one peak

%difference

(

HighestAre a *100 ) 100 LowestArea

GT((.1.(CCompRef1[Area])),(.2.(CCompRef1[Area])))*((.1.((CCompRef1[Area]))/.2.(CCompRef1[Area])*100)-100)+ GT((.2.(CCompRef1[Area])),(.1.(CCompRef1[Area]))) *((.2.((CCompRef1[Area]))/.1.(CCompRef1[Area])*100)-100)

Specify Caf as CCompRef1 in the processing method component table. When the Area of Caf. from the first injection is larger then the second Divide the first injection by the second And (+) When the Area of Caf from the second injection is larger then the first Divide the second injection by the first

Use Sample Set: Tea_2_InjProcess with Acq Method Set Verify in tab Peaks and create View Filter for it

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0.5% is the limit of difference. Create a CF that will mark this With the result at the Injection 2

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The End Congratulations ©2010 Waters Corporation | COMPANY CONFIDENTIAL

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Custom Fields overview and View Filter

View filter CF ID Descending lists the CF’s in order of create date

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