empower 3 fr2 advanced custom fields boolean/enumerated ... · pdf fileempower 3 fr2 advanced...

Empower 3 FR2 Advanced Custom Fields

Boolean/Enumerated and

Inter Sample Calculations

By

Ronald Haas Service Data Specialist/Certified Trainer

Central Europe

Nordic User Meeting 2013

©2010 Waters Corporation | COMPANY CONFIDENTIAL 2

Custom Field (Examples)

Determination of Theobromine (ThBr) and Caffeine (Caf) In

Tea is used as Custom Field examples


Login:System/Manager


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


Explanation Custom Fields flowchart


Boolean Functions GT( Greater than

GTE( Greater than or equal

LT( Less than

LTE( Less than or equal

EQ( Equal

NEQ( Not equal

EQI ( Equal, case insensitive

NEQI( Not equal, case insensitive

RANGE( Range

ENUM( Enumeration

Boolean Operators & AND

| OR

, Comma separator

Boolean Custom Field

A Boolean custom field is where you assign the Bool data type and

use special functions to return True or False.


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)&GT(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



Go To Project


1 2

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



Save Processing Method , Close Review

Process


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


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


Go To Project


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

Save Processing Method, Close Review


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


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


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.


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

Copy to word

Copy this back


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


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

Go To Project

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


Close Review


Example 2 Boolean CF Limit

Change the Caf to CCompRef1!!!!!!!!!! To make it more general

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


GT(Area,CCompRef1[Area]*0.005)

Go To Project


Close Review

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


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


GT(Area,CCalRef1[Area]*0.005)


Save and Close review


Next step is to multiply the Area with Area_Limit.


Area*Area_Limit


Save and Close Review


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.


GT(Area,CCalRef1[Area]*0.005)


Close Review


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


Close Review


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])


SUM(Area_GT_05)

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


Close Review


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


Area_GT_05/Sum_Area_GT05*100 Area_GT_05/Sum_Area_Gt05*100


Close Review


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:

oYou 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


Example 4: Blank subtraction

We create CF:

Corr_Area=Area-(BL..(Area))

And use this in the Comp. Table as the Y-ax value

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


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)


Save PM and close Review

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


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


Close Review


Example 5: Average between 2 injections of the same vial


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

Mean_Area


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


Summary Functions are: Prod Multiplication AVE Average MAX Maximum value MIN Minimum value SUM Summation %RSD Percent Relative Standard Deviation

•Syntax for Custom Field with summarize function :

Label.Injection.Channel.Function(Field)

First CF: AVE_Area= …AVE(Area)

Summarized Custom Fields


...AVE(Area)

AVE_Area


On the way back it calculates the summarized custom fields


Summarize Custom Field Incrementally Calculations

Empower calculates according to the brackets


% is everything (wildcart) like * in windows.

? is one character

We change this CF to average both injections with %


.%..AVE(Area)


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


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

% is everything (wildcart) like * in windows.

? is one character

SAME is all with the same label

First CustomFields Update then Result Set Process using Existing Integration and Quantitate Only

…AVE(Area) .%..AVE(Area)


SAME.%..AVE(Area)



SAME.%..(Area)

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


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


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




SAME.%..(Area)

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




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 -


Goal: From 2 injections from the same vial calculate for one peak

100)100*(%LowestArea

aHighestAredifference

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

If you have time Last example

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


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


The End Congratulations


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

Custom Fields overview and View Filter

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