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Add automatic alignment-only RT correction for LC-MS Console - #810

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htsugawa merged 3 commits into
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feature/automatic-alignment-rt-correction
Sep 29, 2026
Merged

htsugawa merged 3 commits into
masterfrom
feature/automatic-alignment-rt-correction

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@htsugawa htsugawa commented Sep 25, 2026 •

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Summary

  • Select high-quality LC-MS peak anchors and a central reference after peak picking and annotation, then apply a monotonic piecewise-linear RT map for alignment only.
  • Keep raw chromatogram times and original peak-detection results unchanged. Map corrected alignment windows back to raw RT for EIC extraction and gap filling; interpolate Blank shifts by analytical order.
  • Serialize CSS1 .EIC.aef for non-light Console runs with automatic correction, and make the GUI use the serialized original-RT peak bounds rather than corrected alignment bounds. Include a small tolerance for float-serialized boundary values.
  • Export per-file and per-anchor audit TSVs and cover the RT model, EIC serialization, and GUI peak-area selection with focused tests.

Verification

  • MsdialLcMsApiTests Release: 87 passed, 2 skipped.
  • MsdialCoreTestAppTests Release: 32 passed.
  • MsdialGuiAppTests Release/net48: 74 passed.
  • Console and GUI Release builds: 0 errors on their supported target frameworks.
  • Inspected the completed 10-file Thermo CE-MS/MS demo run at ce-msms/data: alignment spot 4695 maps sample 9 to detected peak 5564. Its CSS1 EIC contains the original apex at 8.619 min, right boundary at 8.735 min, and trace through 9.295 min. The corrected right boundary is about 8.62 min. This confirms the reported clipping came from mixing corrected peak bounds with original-RT EIC points in an older GUI, not from a short extraction window or failed gap fill.

Review notes

  • Existing projects do not need reprocessing for this display issue; they must be opened with a GUI containing this change. An older GUI cannot interpret the mixed coordinate systems in the new Console output correctly.
  • This PR remains independent of alignment-light PR Fix alignment-light matrix quant access #809. Interactive 0.5.0 PR Add vendor unsupported rawdatahandler nupkg #31 gates the feature on a compatible Console build.
  • Separate working-tree changes to ConfigParser warning summaries and the RawDataHandler package pin are not included in this PR update.

@htsugawa
htsugawa marked this pull request as ready for review September 29, 2026 02:07
@htsugawa
htsugawa merged commit ced59c6 into master Sep 29, 2026
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@htsugawa
htsugawa deleted the feature/automatic-alignment-rt-correction branch September 29, 2026 02:08
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