Amount calculation of unknown compounds with calibration curve factor. Reporting the results of multiple injections with intellegent reporting template. OpenLab version C.01.06

Hello,

It is possible to identify a reference compounds whose calibration curve will be used when calculating amounts for uncalibrated peaks, but this would apply to ALL uncalibrated peaks in a given signal. This is done in Calibration>Calibration Settings:

If you added the unknowns to you calibration table, you would have the ability to specify a manual response factor for each of them from the 'Manual Setup' view of the calibration table. Beyond that, if you do want specific unknown peaks to have their amounts quantified using the response factors of known peaks it would require the creation of a custom sequence summary intelligent report.

Dear ryoboyle,

thank you for the quick response.

I am creating an IR-template for reporting results of unknown impurities from multiplate injection of sample or/and from multiple preparation of one sample batch. I use „Compound_Name“ for grouping them in IR.

The template works well for known compounds specified in the calibration table. If I enter unknown peaks with respective RT in the calib table, I am not able to link response factor of reference compound present in the calib table for calculating their amount. Manually enterring the RF is not practicable, as there are a couple of RFs of each compounds provided from the multipoint calibration. I do not want to calculate the average of RF using separate software, e.g. excel.

I know about the option to use RF of one Ref-Compond by setting it in the Calibration Setting Window. When I apply it, no compoud name is provided for the individual unknown peaks. The grouping by compound name would fail in IR.

I try to solve the problem by using „peak summing“ in calib table. As individual peaks are integrated by a time range approach, no RT is obtained as results. Further, I have to add an extra column with compound value „peak sum“ for reporting the integrated sum peak area. It is not perfect.

I would be happy to hear your idea to solve the problem.

Another question:

Do you know how I can calculate and present the sum of amount from individual impurities (known + unknown) of tested sample.

Thankx and best regards

Handy (mr.hbar)

[Personal Information Removed by Moderator]

Dear ryoboyle,

thank you for the quick response.

I am creating an IR-template for reporting results of unknown impurities from multiplate injection of sample or/and from multiple preparation of one sample batch. I use „Compound_Name“ for grouping them in IR.

The template works well for known compounds specified in the calibration table. If I enter unknown peaks with respective RT in the calib table, I am not able to link response factor of reference compound present in the calib table for calculating their amount. Manually enterring the RF is not practicable, as there are a couple of RFs of each compounds provided from the multipoint calibration. I do not want to calculate the average of RF using separate software, e.g. excel.

I know about the option to use RF of one Ref-Compond by setting it in the Calibration Setting Window. When I apply it, no compoud name is provided for the individual unknown peaks. The grouping by compound name would fail in IR.

I try to solve the problem by using „peak summing“ in calib table. As individual peaks are integrated by a time range approach, no RT is obtained as results. Further, I have to add an extra column with compound value „peak sum“ for reporting the integrated sum peak area. It is not perfect.

I would be happy to hear your idea to solve the problem.

Another question:

Do you know how I can calculate and present the sum of amount from individual impurities (known + unknown) of tested sample.

Thankx and best regards

Handy (mr.hbar)

[Personal Information Removed by Moderator]

Hello,

I have done something like this before. I used the compound name to group the reference peaks with the unknowns that used their curves. I did this by naming the peaks as peakname_# and the unknowns unknownname_# where the number links the unknown to the reference peaks.

The in the report you will need to filter a table for an injection after the calibration curve is built. I did this using a sample label of FS. You also need to place a filter to remove the unknown peaks. In this table you will need to have columns for the curve coefficients.

Once you have the table setup you will need to store the 2 coefficients as variables. As you need to store them for each reference peak you will need an index. The index we will use is the number after the _ so it will be entered as =Choose(2,Split(Compound_Name,"_")). This will take the text after the _ as the index. Once the table is full configured you can turn off the visibility as you do not need to display those values.

Now you can use those stored variables with the peak area of the unknowns to calculate the amount. You can see in the example I have repeated that table by the injection pairs and compounds. The first amount is from the normal calc table the second is the custom calculation from the stored values. 

Hello Martin,

Thank you

It is not possible to implement the proposed way with OpenLab Version C.01.06.

Bests

mr.hbar

What problem did you have with the report? I did not think I used anything that was not available in the older version.

Marty