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Reporting non-hit peaks and scaling sample chromatogram on Unknown Analysis

june.au

Hi all,

I am using Unknown Analysis and Report Builder to create some custom sample reports. I am having a bit of difficulties in the following:

For any non-hit peaks that do not have a good match with the libraries, I would like to print out the peak spectrum and indicate there are no spectra match. Currently I am only be able to print out peaks that match with a spectrum in the library. Is there a way to print out non-hit peaks?

When reporting peaks that match with a spectrum in library, I would like to include a zoom in version of the peak in TIC and how the peak is deconvoluted. The report contains the sample chromatogram in the first page, and when I edit the scale from the fixed range graphics it looks like it applies to the whole report template. Is there a way to include the whole TIC and also a zoomed TIC based on the peak in the same report? I have also tried using the graphics of ion peak, but wasn't able to get the TIC displayed with the component.

Thanks!

  • 0

    Hello  ,

    An example of how to report both hits and non-hits can be found in the AreaPercent template. To modify one of the existing LSR templates you need to remove the filter for BestHit in the Component binding and enable the Left Outer Join for both the Component and Hit bindings.

    This should allow for a summary table of the results, but to report the graphics you will need a separate table for non-hits. The graphics that require information from the Hit table will not work with null values from non-hits and cause report generation to halt with an error.

    Currently it appears that the TIC is not included in the report's Ion Peak graphic. I am checking to see if this is a known issue and will provide an update with what I find. If you want to print the sample TIC over a different range for each component, then you would need to investigate Python based reporting, as that should allow programmatic changes to the graphics output. 

  • 0 in reply to howard_sanford

    Hi  ,

    Thank you for looking into it. I've been able to report the non-hits by creating a blank spectrum in a library and matching those peaks with it. This allows those peaks being included in the report together with other hits.

    Yes it appears that the TIC is not included in the report's Ion Peak graphic, even though in the graphics settings I have indicated to have it displayed.

    I unsure is there some more settings that need to be adjusted to get is displayed?

  • 0 in reply to june.au

    Hello  ,

    I have confirmed that this is not working and there is currently no workaround. The issue has been logged but there is no timeline for when a resolution will be available. 

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