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Small molecules added from NIST-type library are missing ExplicitRetentionTime #2755

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meowcat opened this issue Oct 20, 2023 · 3 comments

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@meowcat
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meowcat commented Oct 20, 2023

Steps to reproduce:

  1. create blank document in molecule mode
  2. View -> spectral libraries. Dropdown -> Add, choose a name, add the MSP file from this gist:
    https://gist.github.com/meowcat/4f0a08cd803d941cd1ac53829931ee5f
  3. Select the new library in the dropdown, select the "Metamitron" molecule, "Add"
  4. Confirm "adding the library to your document"
  5. Right-click on the added entry "Metamitron...", modify
    Explicit Retention Time is missing.

Investigations:

  • RetentionTime is parsed correctly from the MSP.
  • When performing AddPeptide:
    public void AddPeptide(bool addLibraryToDocSeparately)
    At L1784 breakpoint, in pepMatcher.PeptideMatches[0].Value, the retention time is present in LibInfo.RT but absent in NodePep.ExplicitRetentionTime.
  • I haven't figured out yet where the PeptideDocNode entries are created from (supposedly) the library info.
@meowcat
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meowcat commented Oct 20, 2023

Note: this was similarly reported in 2019, but was reportedly addressed: https://skyline.ms/announcements/home/support/thread.view?rowId=38820

@meowcat
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meowcat commented Feb 6, 2024

In

var nodePep = CreateDocNodeFromSettings(key, peptide, diff, out nodeGroup);
, the nodePep created from CreateDocNodeFromSettings is missing the ExplicitRetentionTime

@meowcat
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meowcat commented Feb 7, 2024

I have a fix in #2860 but I don't know if that's the right way to do it.

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