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feat(ms): track TIC and BPC provenance - #81

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nmrtist merged 1 commit into
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feat/ms-chromatogram-provenance
Aug 30, 2026
Merged

feat(ms): track TIC and BPC provenance#81
nmrtist merged 1 commit into
mainfrom
feat/ms-chromatogram-provenance

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@nmrtist nmrtist commented Aug 30, 2026

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Summary

  • Track TIC and BPC provenance independently as source chromatograms, spectrum summaries, peak-array derivations, or mixed summary/array data.
  • Resolve each stream chromatogram deterministically: prefer its bound source channel, then per-spectrum summaries, and finally peak-array derivation.
  • Prevent Unknown channels from standing in for TIC and prevent TIC from being reused as BPC.
  • Expose the selected provenance through field metadata, Scientific Summary, and Scientific Script snapshots.
  • Mark mzML, WIFF, and Waters source channels consistently, while keeping duplicate single-stream TIC/BPC channels independently accessible.
  • Preserve the fixed plotx_mass_spec_v1 wire layout; persisted source channels default to source provenance without changing the payload format.
  • Replace environment-dependent local fixture tests with deterministic synthetic coverage for source, derived, fallback, chromatogram-only, project round-trip, and script observability behavior.
  • Document the provenance and fallback behavior in the English and Simplified Chinese importing guides.

Validation

  • cargo pr-check
  • cargo test -p plotx-core mass_spec_convert
  • cargo test -p plotx-io mzml::tests
  • npm run build from docs/ (75 pages)

@nmrtist
nmrtist merged commit 31782b6 into main Aug 30, 2026
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@nmrtist
nmrtist deleted the feat/ms-chromatogram-provenance branch August 30, 2026 09:59
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