MassHunter Arrange Compounds By/User Defined

In MassHunter, how do you utilize the Arrange Compounds By/User Defined capability? I would like to be able to group my compounds by compound class, so that I report surrogates as a group, and families of compounds as different groups, rather than by retention time or alphabetically order etc. I would especially like a way to do this for report generation. Is the Arrange Compounds By function helpful here?

  • Hi Karah

    I moved this post to the Mass Spectrometer Software group for more visibility.


  • Hi,

    i dont know if its exactly what you looking for, but in edit method u can set your compound group by right click of mouse and add columns -> Quantifier->Cmpd.Group and after that in batche table right click again and arrange compounds by compound group.

  • Thank you for your response. I tried what you suggested, and I am able to arrange by group in the batch table. However, I see that the report that is generated still gives the compounds in retention time order. Is there a way to make the report reflect the compound group order? I assume I'd need to edit the report template, but not sure where to start with this.

    Edited to add--I think I may need a push in the right direction towards editing the xml templates. If there's a resource or intro guide, that might be all I need to figure it out. Thanks again!

  • Hello ,

    If this is a Report Builder template then the sorting can be changed in the Data Binding. I give an example in this post for changing that and using UserDefined1.

    (+) MassHunter reports, grouping omitting some compounds - Forum - Mass Spectrometry Software - Agilent Community

    Note that you shouldn't need to add it to the Filters to sort by it. The goal of this example was a little different, but the sorting should work the same. 

  • howard_sanford, thank you very much for the suggestion. I can add the user defined column, but because I'm editing the xml template, I haven't been able to successfully add the user defined column to my template. When I pull in the xml mapped column to the section where I want it to be, the error I see is "selected XML source map is inconsistent with others in the row." I'm not quite sure why there is an inconsistency, because the user defined column is of the same type (I think) as the Compound.

    ETA--I figured it out shortly afterwards. There are five different QuantificationDataSet_Map in the XML Source, I was simply in a different map as the Compound. After I right-clicked on the compound, I saw it was in map 2, but I was trying to add ns1:UserDefined from map5.  

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