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Pull Request Overview
This PR updates the GC-MS alignment process by refining the candidate selection and removal logic in the alignment algorithm and by updating the molecule property in the annotated MS dec result to support nullability.
- Replaces a foreach loop with a for-loop to support in-loop candidate removal in GcmsPeakJoiner.
- Updates the Molecule property in AnnotatedMSDecResult to be nullable.
Reviewed Changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
| src/MSDIAL5/MsdialGcMsApi/Algorithm/Alignment/GcmsPeakJoiner.cs | Refactors candidate iteration and removal logic in the alignment process |
| src/MSDIAL5/MsdialCore/DataObj/AnnotatedMSDecResult.cs | Modifies Molecule property to be nullable to reflect potential absence of data |
src/MSDIAL5/MsdialGcMsApi/Algorithm/Alignment/GcmsPeakJoiner.cs
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| public MsScanMatchResultContainer MatchResults { get; } | ||
| [IgnoreMember] | ||
| public IMoleculeProperty Molecule { get; } | ||
| public IMoleculeProperty? Molecule { get; } |
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Add documentation to the Molecule property to clarify when its value may be null, ensuring consumers of this API understand the nullability conditions.
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Added XML documentation for the `Molecule` property in `AnnotatedMSDecResult.cs` to clarify its purpose and nullability.
Bujee415
approved these changes
May 30, 2025
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Update gcms alignment process