MassHunter on Ultivo QQQ - Quant Reporting for all compounds (even if not detected or zeroed)?

How can I get all my compounds being reported for all samples in a batch even if a compound was not detected or zeroed?

All reports (batch, not sample) I tried leave out those compounds but I need them for our LIMS-transfer.

Can I make those compounds appear in the report or will only positive hits be reported?

Parents
  • Hi Stemmerichk - can you tell us which reporting template you are using to write your LIMS? And did you modify it from the shipping report? If so - can you post it here so we can take a look?

     

    The report template controls everything about what is included in the report - so it will need to be modified to stop filtering out non-detect an zeroed compounds. 

  • Hello Hexatriene, thanks for your help!

     

    I pretty much tried all templates with ISTD and without graphics, and all filtered some (but the same) samples out.

    My plan was to use one of the official templates and then modify that for the LIMS-transfer. As I am just getting into modyfing the reports, I did not change anything up to now.

     

    I suppose it would help if the nondetected or zeroes compound would get some "ND" remark as a result?

    What part of the template is responsible for filtering the results?

    I thought the problem was in the results table, because not detected compounds are just blank in the calculated concentration and do not get something like "ND" or something similar.

  • Hi Stemmerichk,

     

    I've attached a copy of a PDF-ReportBuilder template which will generate a .CSV file suitable for a LIMS system. PDF-ReportBuilder is the preferred reporting engine for most customers because it has a very simple system for making edits - namely using the Report Builder tool which ships with Quant B.08 and greater. This template was designed for Quant 10. But the changes I've made can be applied just the same to B.08 and B.09.

     

    The first change one needs to make is to apply a Left outer join to the 'TargetCompound' binding in the compound results table. This will let us generate results even if the compound is not found. 

     

     

    Next - we need to apply another Left outer join to the Qualifier data so we can get results even when the qualifier peak is not found:

     

     

    Finally - we need to replace the value for the CalculatedConcentration with an expression that replaces the concentration field with ND when needed:

     

     

    And here is the text of that expression:

    import System
    import clr
    clr.AddReference("System.Drawing")
    import System.Drawing

    if BoundItems["TargetCompound"].IsCalibrationReferenceCompoundIDNull():
    TemplateItems["Cell"].BackgroundColor = System.Drawing.Color.White
    else:
    TemplateItems["Cell"].BackgroundColor = System.Drawing.Color.LightGray

    "ND" if BoundItems["TargetPeak"] is None or BoundItems["TargetPeak"].IsFinalConcentrationNull() else BoundItems["TargetPeak"].CalculatedConcentration
    Gen_LIMs_AllCompounds.template.xml.zip
  • Hi hexatriene,

     

    again thank you very much for helping me!

    Could you send me the template or tell me which one you used to modify so I can try that?

     

    btw: You mentioned advantages for the pdf reports, is there some tutorial, guide or manual for the pdf report builder tool, I would have tried to modify the excel-templates via the excel-plugin until now...I think I should instead take a deeper look into the pdf report builder tool.

Reply
  • Hi hexatriene,

     

    again thank you very much for helping me!

    Could you send me the template or tell me which one you used to modify so I can try that?

     

    btw: You mentioned advantages for the pdf reports, is there some tutorial, guide or manual for the pdf report builder tool, I would have tried to modify the excel-templates via the excel-plugin until now...I think I should instead take a deeper look into the pdf report builder tool.

Children
  • Hi stemmerichk,

     

    Sorry - it's hard to see but I attached the template to my last post. If you look at the bottom you'll find the attachments section which has a link to the report template.

     

    Regarding the PDF Report Builder - yes, we have a familiarization guide and some videos that walk you through some basic modifications - all included on the Quant 10 disk and the supplemental "Resource App" disk. Do you have the Quant 10 media (USB thumb drive or downloaded .UFD)? You can re-download Quant 10 if you've registered the product on Agilent.SubscribeNet.com. 

     

    I'd recommend starting with the Report Builder videos in the Supplemental folder. Open the 'Outline.htm' to see an index of the videos at this location on the Quant disk: \Supplemental\MassHunter\Videos\Quant.

  • Hi hexatriene,

     

    the report is working! Even if I do not understand all modifications - I really have to get into the reporter tool.

    I will have to do some minor changes, but this will be no problem (at least I hope so).

     

    One other question comes to mind:

    Is it possible to generate a report in which the samples are in rows and the compounds will be reported in columns?

     

    Cal Compund A Copmound B Compound C

    QC Compund A Copmound B Compound C

    blank Compund A Copmound B Compound C

    Sample 1 Compund A Copmound B Compound C

    Sample 2 Compund A Copmound B Compound C

    Sample 3 Compund A Copmound B Compound C

    etc

     

    I just saw templates to generate separate tabs for each compound but not one table with compound sorted in columns.

     

    Again, thanx for your help!

  • Hi Stemmerichk,

    It is absolutely theoretically possible to rotate the results table (by reworking the bindings) such that the results are output as you describe. However - that's well beyond my technical capabilities for what I could do in a human workable timescale. I can (and have) logged an enhancement request to have our R&D group develop that as a shipping alternative to the LIMS report - but I cannot tell you if/when that would be implemented. 

     

    I can point you to some 3rd party consultants who would be able to do this type of modification for you for a price. If you're interested - let me know and I'll get in contact with you to work that out.

  • Hi hexatriene,

     

    again, thanks for your help.

     

    I know I asked to report all compounds in the report, but is it possible to filter internal standards out?

    I don't need them in the report, only the analytes...so how can I do that?

  • Hi Stemmerichk,

     

    To filter out ISTDs - one would add an ISTDFlag != TRUE (or = FALSE) filter to the 'TargetCompound' binding. It would look like this:

     

     

    I've attached an example with this modification to this thread.

    Gen_LIMs_AllCompoundsExceptISTDs.template.xml.zip
  • Hi hexatriene,

     

    thanks a lot, the filter you implemented works great.

     

    I will try to modify your template a bit for my needs, and will be asking more questions if i stumble across further problems.

     

    Thanx again!

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