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@SteffenHeu SteffenHeu commented Mar 31, 2025

depends on #2500

  • Added as an optional parameter in the advanced ms2 grouping parameters
  • Takes a metadata column that contains the name of a raw data file (file extensions are stripped) and pairs it to that file during the regular ms2 grouping step
  • MS2s of multiple files can be paired to a single file
  • Regular ms2 paring processing is applied (rt filter, mz filter...)
    image

note: does probably not cover chimerity assessment during library creation (probably, untested, next pr)

@SteffenHeu SteffenHeu requested a review from robinschmid March 31, 2025 16:24
@robinschmid robinschmid force-pushed the iterative-exclusion branch from 4c82047 to 50c04ed Compare April 1, 2025 08:57
@robinschmid
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I rebased on the master with #2500 included and then added two commits for a typo and to use the parameter instead of a constant column name

@robinschmid
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Looks good to me.
One challenge is how to select only the "MS1" samples for chromatogram builder.

@SteffenHeu
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Could add an option "skip files without ms1 scans" in the chromatogram builder

@robinschmid robinschmid merged commit 8811e52 into master Apr 3, 2025
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@Sanchezillana
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I find the new grouping parameter very promising, but I was wondering: has it been tested in setups where the reference file (used for quantification and alignment) contains only MS1 scans, and the MS2 scans come from separate files which also contain MS1 scans?
I'm currently working with iterative DDA data acquired on both Thermo and Agilent platforms, with plenty of data. In our workflow, the first injection(s) are MS1-only (used for robust quantification), while the subsequent injections are DDA-MS2 runs with dynamic exclusion (but also include MS1 scans). I'd be happy to help test this or contribute feedback.

@robinschmid robinschmid deleted the iterative-exclusion branch November 3, 2025 16:32
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4 participants