OpenLabs Calibration Table

Hi Ryoboyle

Thank you for the information.  I was able to create  a report with what you suggested, but I am curious if there is a way to make a calibration table similar to this:

Thank you for your help!

Hi tritium33

You can do this with some modifications to a Compound Results table in a sequence summary report, with appropriate sorting and filtering.

The key filter would be just to include samples that are calibration standards, so the expression for the filter would be Sample_Type, the operator would be "=" and the value would be "=1" (the enumeration for Sample_Type uses the value 1 for calibration standards.

It took me a few minutes to build a table that looks like this when used with example data containing a 3 level calibration curve.

Starting with a Single Sequence Summary report, add a Compound results table.

Apply a filter to the table to show only Calibration Standards:

Apply sorting to the table

Delete the columns that you don't need, and change the RT column to display Compound_ExpectedRT for only level 1 samples:

Add columns for Sample_CalibrationLevel and I replaced the RF column with a custom calculation Compound_CalibAmount/Peak_Area and changed the header

I can't work out what the other column in your table is.

As you can see, the table from Chemstation is indeed possible in OpenLab CDS!

/Andy

Hi Andy

Thank you for the help and guide.  I seem to be really close on what I am looking for based on what you have provided.  The only issues I am running across is that I do not know how to get the program to average the multiple injections we use at each calibration level.  I am not sure it if is something easy to do or if it has to be written as an expression.  Is this something that can be done?  Also my injections are not be sorted from the lowest retention time to the highest, so I must be doing something incorrectly when sorting.

Thank you

Hi tritium33

Sounds like you have the table sorted by descending retention time rather than ascending.

Is it only the averages you want to display in the table or do you want the individual data points as well?

/Andy

HI Andy

I would just like the averages displayed in the table.

Thank you

I was worried that you might say that.   If I get chance later today, I’ll have a think about how you might go about making a table like that.

/Andy

Hello,

The easiest way to do something like this in 2.4 would be with custom calculator.  You can use the 2 CC expressions below that will calculate the average for each compound by level for all calibration replicates. 

CurrentSequence.AllIdentifiedPeaks.Where(function(x) x.Compound_Name = CurrentPeakOrGroup.Compound_Name).Where(function (x) x.injection.Sample.Sample_Type = 1).Where(function (x) x.injection.Sample.Sample_CalibrationLevel = CurrentSample.Sample_CalibrationLevel).Select(function(x) x.Peak_Area).Average

CurrentSequence.AllIdentifiedPeaks.Where(function(x) x.Compound_Name = CurrentPeakOrGroup.Compound_Name).Where(function (x) x.injection.Sample.Sample_Type = 1).Where(function (x) x.injection.Sample.Sample_CalibrationLevel = CurrentSample.Sample_CalibrationLevel).Select(function(x) x.Peak_Area / Compound_CalibrationAmount).Average

Once you have this CCF file added to your method and the data reprocessed, you can display them in your table as the value for the area and amt/area columns.

This will give you a table like the one below. 

Now you can filter out all but one injection replicate of your standards. If you do replicate injections per line that will be easy just set the filter for Injection_OrderNo to 1. If not you may need to place a label or use a sequence line number to filter just one replicate. 

Also for the RT column, you do not need to use an expression to  display the level 1 expected retention time only. You can just set the column to hide duplicates to achieve the same results.

Hello,

The easiest way to do something like this in 2.4 would be with custom calculator.  You can use the 2 CC expressions below that will calculate the average for each compound by level for all calibration replicates. 

CurrentSequence.AllIdentifiedPeaks.Where(function(x) x.Compound_Name = CurrentPeakOrGroup.Compound_Name).Where(function (x) x.injection.Sample.Sample_Type = 1).Where(function (x) x.injection.Sample.Sample_CalibrationLevel = CurrentSample.Sample_CalibrationLevel).Select(function(x) x.Peak_Area).Average

CurrentSequence.AllIdentifiedPeaks.Where(function(x) x.Compound_Name = CurrentPeakOrGroup.Compound_Name).Where(function (x) x.injection.Sample.Sample_Type = 1).Where(function (x) x.injection.Sample.Sample_CalibrationLevel = CurrentSample.Sample_CalibrationLevel).Select(function(x) x.Peak_Area / Compound_CalibrationAmount).Average

Once you have this CCF file added to your method and the data reprocessed, you can display them in your table as the value for the area and amt/area columns.

This will give you a table like the one below. 

Now you can filter out all but one injection replicate of your standards. If you do replicate injections per line that will be easy just set the filter for Injection_OrderNo to 1. If not you may need to place a label or use a sequence line number to filter just one replicate. 

Also for the RT column, you do not need to use an expression to  display the level 1 expected retention time only. You can just set the column to hide duplicates to achieve the same results.

I knew that if I left it long enough, martin.adams would come up with an elegant solution!

Nicely done, Marty!!