Waters Educational Services United Kingdom

1 2011 Nordic User Training1 2011 Waters Corporation 1 NisarAhmedWaters Educational ServicesUnited Kingdom 2011 Waters Corporation 2 Advanced training for Custom FieldsAgenda 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 calculations2011 Nordic User Training2 2011 Waters Corporation 3 2011 Waters Corporation 42011 Nordic User Training3 2011 Waters Corporation 5 Intersample Calculations User-defined mathematical calculation between (Field)Label from Sample Set Detector ChannelInjection NumberPeak or Result Parameter 2011 Waters Corporation 6 Intersample Summary Calculations User-defined mathematical calculation summarizing Function(Field)Mathematical Label from Sample Set Detector ChannelInjection NumberPeak or Result Parameter2011 Nordic User Training4 2011 Waters Corporation 7 Intersample Summary Calculations Can omit up to 2 of the defining parameters and/or use wildcards.

2 ? -One character % -Multiple number characters wildcard Must include Summarize Custom Fields at end of Sample set. 2011 Waters Corporation 8 Sample Type SpecificationsSample TypeResultAllCalculated for all samplesStandards OnlyCalculated for standard samples onlyUnknowns OnlyCalculated for unknown samples onlyControls OnlyCalculated for control samples onlyStandards and UnknownsCalculated for standard and unknown samplesStandards and ControlsCalculated for standard and control samplesControls and UnknownsCalculated for standard and unknowns samples2011 Nordic User Training5 2011 Waters Corporation 9 Peak Type SpecificationsPeak TypeResultAllAny peaks except missing peaksFounds OnlyFound

3 Peaks onlyUnknowns OnlyUnknown peaks onlyGroups OnlyGroup peaks onlyFounds and GroupsFound peaks and group peaksFounds and UnknownsFound and unknown peaksUnknowns and groupsUnknowns and group peaks 2011 Waters Corporation and Rules of Inter-SampleCustom Calculation and Rules of Inter-Sample SummaryCustom Nordic User Training6 2011 Waters Corporation 11 Inter-Sample Custom Calculation (Field)Example (Area) (Retention Time).2.(Start Time) (Height) U%..(Amount)S?.%.(SampleWeight) 2011 Waters Corporation 12 Inter-Sample Custom Calculation Rules of Syntax Example Scenario: SampleInjectionLabel (optional)11, 2A21, 2A31, 2 ATo calculate the average amount of duplicate injections for each :(.)

4 1.(Amount) + .2.(Amount))/2( (Amount) + (Amount))/22011 Nordic User Training7 2011 Waters Corporation 13 Inter-Sample Custom Calculation Search OrderSearch 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 Must contain the label descriptor (or a % in place of the label) Outside Only Use outside results -results that are not part of the current result set Must contain the label descriptor (or a % in place of the label) 2011 Waters Corporation 14 Inter-Sample Custom Calculation All or NothingAll or Nothing When enabled, the software only calculates the custom field when the software can locate all targeted results.

5 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. 2011 Nordic User Training8 2011 Waters Corporation 15 Inter-Sample Custom Calculation Special ValuesSpecial ValuesValueTranslation (displayed)-50000 Blank Cell (No value is displayed) Detected-60003N/D-60004NA-60005 Not Found-60006 Below Detection Limit-60007 BDL-60008 Below Peak Quantitation Limit-60009 BPQLNote: All or Nothing must be enabled for the translation to take place.

6 2011 Waters Corporation 16 Inter-Sample Custom Calculation Example I-1 Example 1: Special Value CalculationLOD = , LOQ = Amount > LOQ, then return AmountIf Amount < LOD, then return ND If LOD Amount LOQ, then return BPQL Formula:GT(Amount, )*Amount+LT(Amount, )*-1*60000 + RANGE(Amount, , )*-1*60009 Note: Special values -60003 to 60009 do not translate(PCS# 32250)ValueTranslation-60000ND-60009 BPQL2011 Nordic User Training9 2011 Waters Corporation 17 Inter-Sample Custom Calculation Rules of SyntaxRules of no Summary function is used, results that come after the current result are never no Summary function is used, only one result is targeted.

7 No Summary function is used, searching stops when the targeted result with the highest Result ID is 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 search order set to Result Set Only never produces a value for an individually processed 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) ) 2011 Waters Corporation 18 Inter-Sample Custom Calculation Rules of SyntaxRules of Syntax Cont label assumes the current sample line of the current result theinjection and labelportions of the inter-sample syntax are not specified, the current injection is used as the targeted channel name always refers to the current channel the label portion is specified, and the injection is not specified, in a non-summary function.

8 The software uses the most recent result before the current result that matches the Nordic User Training10 2011 Waters Corporation 19 Inter-Sample Custom Calculation Rules of SyntaxRules of Syntax Cont 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 (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 2011 Waters Corporation 20 Inter-Sample Custom Calculation Rules of SyntaxRule 3 and Rule 10 Rule 3: general condition, use highest result ID, include current if validRule 10: particular to the scenario where label is specified, but injection is unspecified, uses highest result ID excluding the currentCF3 (Amount)CF5 Formula:( (Amount) + (Amount))/2 Label Vial Inj Sample Name Amount CF3 (Label specified, inj.)

9 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 CFs2011 Nordic User Training11 2011 Waters Corporation 21 Inter-Sample Custom Calculation Rule of Syntax Illustration of All or NothingFormula: (.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 2011 Waters Corporation 22 Inter-Sample Custom Calculation Example I-2 Example 2 Sample area ratio of A1/B1, A2/B2, etc.

10 (Component: Acetone) (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.) 2011 Nordic User Training12 2011 Waters Corporation 23 Inter-Sample Custom Calculation Example I-3 Example 3 Calculate the Average Response Factor for Bracketing :Resp_Factor = Area/Amount1. ( (Resp_Factor)+Resp_Factor)/2+NEQI(Label, Std )*-1*500002. ( (Resp_Factor)+Resp_Factor)/2+NEQI(Label, Std )*-1*50000 2011 Waters Corporation 24 Inter-Sample Summary Custom Calculation (Field) Example (CCompRef1[Area]) (Retention Time) ?