Compound_CalibAmount in report

Question

Hello

I have a processing method where there is some calibration amount entered for a compound. When I am processing a sequence where there are no standards, only QC checks, I cannot get the Compound_CalibAmount values from the processing method and use it in reporting. Is there a way?

Thank you

Martin

martin.adams · Accepted Answer

Hello, Typically for methods using a QC check standard at unique concentrations from a current calibration level, I would assign a static value in a constants file for the compounds. I would then design the SOP to produce the QC standard at that level with tolerances inside the error windows of the method as a whole. If that is not possible and you are changing the QC standard values each time you remake the standard or more frequently then I would use compound custom fields. Custom fields are created at the project level. Compound custom fields can be entered during sequence generation or in data analysis. They can be used in CC or IR to do calculations where you need individual custom values for each compound. Marty Adams

skerlegon · Answer

Hi Martin, 
 I think I had the same issue and came to the following resolution in Openlab CDS 2.3. I created a custom calculation using the field "CurrentCalibrationCurve.Amount(x)" where x is the calibration level used. From here, I created a second custom calculation referencing the above calculation to calculate a value for % recovery relative to my standard amount. Both of these custom calcs can be used in the reporter without issue. Hope this helps. 
 - Stephen

Admin · Answer

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martin.adams · Answer

Peter, Using a calibration run type with no update is useful in Chemstation but unfortunately there is no equivalent in CDS 2.x. I think in the previous update Martin responded his version was OpenLab Data Analysis - Build 2.205.0.1344 version 2.5. The best resource currently is the OpenLab 2.5 help. Also on the install media for CDS 2.x, in the UCL folder you can find example CCFs (M8490-0001\Setup\Tools\Support\UCL\CustomCalculatorExamples).There was user guide in earlier versions of CDS 2.x but it focused on the built-in functions which were limited in use. The current focus on is using LINQ to create expressions for CC formulas. LINQ The custom calculation formula language is based on VB and can be extended with LINQ . You can at any time write your formula in LINQ if you are not able to perform your calculations with the pre-defined functions. Below is a list of some useful LINQ expressions. This is not exhaustive. Please refer to Microsoft Visual basic LINQ documentation for more details. Recommended links: http://linqsamples.com/ https://code.msdn.microsoft.com/LINQ-Sample-Queries-13a42a54 Filter The principle of filters is to filter a given list of items according to a predicate. To apply filter, you need: a list to filter a predicate (function taking a list item and returning a boolean) The result is a new list with some of the items of input list. The number of items in the new list is smaller than in the input list. Syntax: InputList.Where(Function(x) predicate) Where: to call the filter Function: to write the predicate Example: CurrentSignal.AllPeaks.Where(Function(p) p.Peak_Area>1.2 and p.Peak_Height<1000) returns a list of peaks with an area greater than 1.2 and height lower than 1000. You can use this list in a formula to do the sum of the areas of all peaks in the list: Sum("Peak_Area", CurrentSignal.AllPeaks.Where(Function(p) p.Peak_Area>1.2 And p.Peak_Height<1000)) Projection The principle of projection is to create a list from a given list of items by transforming every item. To apply projection, you need: A list to transform A projection function (function taking a list item and returning a new item) The result is a new list of same length as input list. Item types can be different! Syntax: InputList.Select(Function(x) projection) Select: to call the transformation Function: to write the projection function Example: CurrentSignal.AllPeaks.Select(Function(p) p.Peak_Area) returns a list of Peak_Area values from a list of peaks. You can then do the sum: CurrentSignal.AllPeaks.Select(Function(p) p.Peak_Area).Sum() Note that this is equivalent to the predefined Custom Calculation function Sum(“Peak_Area”, CurrentSignal.AllPeaks) . Aggregate The principle of aggregate is to compute a single value from a list. To apply aggregation, you need: InputList.Select(Function(x) projection) A list to aggregate An accumulation function (function taking aggregate and current item) An initial value for aggregate The result is a unique aggregated value. The type of aggregated value can be different from item type. Syntax: InputList.Aggregate(initial value,Function(acc,x) accumulation) Aggregate: to call the aggregation Function: to write the accumulation function Examples: (CurrentSignal.AllPeaks.Select(Function(p) p.Peak_Area)).Aggregate("", Function(acc,x) acc+" ; "&x) returns the list of all peaks area separated with a " ; ". Note that this is equivalent to a VB function: string.join(" ; " ,CurrentSignal.AllPeaks.Select(Function(p) p.Peak_Area)) . (CurrentSignal.AllPeaks.Select(Function(p) p.Peak_Area)).Aggregate(0.0, Function(acc,x) acc+x) returns the sum of the peak areas. Note that it is equivalent to the predefined Custom Calculation function Sum("Peak_Area", CurrentSignal.AllPeaks) . .

Compound_CalibAmount in report

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