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February 13, 2026 17:04
# Conflicts: # src/MSDIAL5/MsdialCore/Export/SpectraExport.cs
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Pull request overview
This PR fixes and extends the SDF format exporter in SpectraExport.cs. Previously, the SDF exporter had incorrect field labels (InChIKey and SMILES were both labeled "FORMULA") and used "PRECURSOR MZ" instead of the standard "PRECURSOR M/Z". This PR corrects these labels and adds new metadata fields (EXACT MASS, RETENTION TIME, ONTOLOGY) to the SDF output.
Changes:
- Fixed field labels: "PRECURSOR MZ" → "PRECURSOR M/Z", and corrected the duplicate "FORMULA" labels for InChIKey and SMILES to their proper names ("INCHIKEY", "SMILES")
- Added new SDF metadata fields: EXACT MASS, RETENTION TIME, and ONTOLOGY in both
WriteChromPeakFeatureInfoAsSdfoverloads - Changed peak mass rounding precision from 5 to 4 decimal places in the
AlignmentSpotPropertyoverload
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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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