Add MostAbundantMassDiffPpm psmtsv column header#1086
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trishorts merged 3 commits intoJul 9, 2026
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Registers the optional "Most Abundant Mass Diff (ppm)" column in the canonical psmtsv header set (SpectrumMatchFromTsvHeader), alongside MassDiffPpm. This is the most-abundant-mode analogue of the monoisotopic Mass Diff (ppm): the observed most-abundant isotopic peak vs the candidate's theoretical averagine-apex mass. Previously the header string was defined locally in MetaMorpheus's PsmTsvWriter; moving it here makes mzLib the single source of truth for psmtsv column names, so MetaMorpheus (PR #2671) can reference the constant instead of duplicating the literal, and any mzLib reader can map the column by name. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Mirrors MassDiffPpm on the read side so the optional "Most Abundant Mass Diff (ppm)" column round-trips through the psmtsv reader, not just the header registry: - SpectrumMatchFromTsv.MostAbundantMassDiffPpm string property (null when the column is absent, matching how MassDiffPpm is read). - ParseHeader registers the column; GetOptionalValue reads it only when present, so monoisotopic-mode files (no column) are unaffected and nothing throws. - Disambiguation constructor copies/splits it null-safely (via ?.) for ambiguous matches, matching the MassDiffPpm treatment. Test: MostAbundantMassDiffPpm_OptionalColumn_ReadsAndDisambiguates covers absent->null, present-value read, non-ambiguous copy, and both disambiguation branches (single- and multi-segment monoisotopic mass). FileReadingTests 609/609 pass. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
pcruzparri
approved these changes
Jul 9, 2026
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #1086 +/- ##
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- Coverage 91.49% 91.49% -0.01%
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Files 390 390
Lines 50854 50860 +6
Branches 6154 6156 +2
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+ Hits 46529 46534 +5
Misses 3133 3133
- Partials 1192 1193 +1
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nbollis
approved these changes
Jul 9, 2026
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Summary
Registers the optional "Most Abundant Mass Diff (ppm)" psmtsv column in the canonical header set (
SpectrumMatchFromTsvHeader), alongsideMassDiffPpm. It is the most-abundant-mode analogue of the monoisotopicMass Diff (ppm): the observed most-abundant isotopic peak vs the candidate's theoretical averagine-apex mass.Why
The header string was previously defined locally inside MetaMorpheus's
PsmTsvWriter. Putting it here makes mzLib the single source of truth for psmtsv column names, so MetaMorpheus (smith-chem-wisc/MetaMorpheus#2671) can reference the constant instead of duplicating the literal, and any mzLib reader can map the column by name.Change
SpectrumMatchFromTsvHeader. No behavior change in mzLib; write/read of the column is driven entirely by the consumer.🤖 Generated with Claude Code