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feat(ms): preserve mzML precursor and scan metadata - #79

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feat/mzml-precursor-metadata
Aug 30, 2026
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feat(ms): preserve mzML precursor and scan metadata#79
nmrtist merged 1 commit into
mainfrom
feat/mzml-precursor-metadata

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@nmrtist nmrtist commented Aug 30, 2026

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Summary

  • import mzML precursor spectrum references, selected-ion metadata, isolation windows, collision energy, and activation methods
  • retain per-scan acquisition metadata and expose it through Scientific Script snapshots
  • prefer source TIC and base-peak summaries over values derived from profile arrays, while retaining summary provenance
  • group spectra by MS level and polarity so alternating FTMS/ITMS MS1 scans remain in one chromatogram
  • handle self-closing mzML precursor elements and preserve their source spectrum references
  • align SCIEX WIFF and Waters mappings with the canonical spectrum model
  • update the fixed v1 payload in place and synchronize English and zh-CN docs

Multiple precursors, selected ions, or scans produce explicit warnings while retaining the first supported value.

The HUPO-PSI small.mzML fixture imports as two streams containing 14 MS1 and 34 MS2 scans. Its MS1 TIC trace matches the file-supplied 14-point sequence, including the maximum at 0.285483 min / 22,136,832.

Validation

  • cargo pr-check passed all six stages: fmt, Rust source size, dependency policy, default frontend check, Clippy with warnings denied, and test suite
  • mzML tests: 20 passed
  • real-file mzML importer and 14-point PlotX figure regression tests

pm run build from docs/: 75 pages passed

Import precursor, isolation-window, acquisition, and summary provenance metadata from mzML. Prefer source TIC and base-peak values while grouping spectra by MS level and polarity.

Handle self-closing precursor elements and retain their source spectrum references. Keep the v1 payload normalized in place and document the updated import behavior.
@nmrtist
nmrtist merged commit 172a761 into main Aug 30, 2026
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nmrtist deleted the feat/mzml-precursor-metadata branch August 30, 2026 01:28
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