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Fix spectrum library search bug for dalton tolerance #2594
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Fix spectrum library search bug for dalton tolerance #2594
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #2594 +/- ##
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- Coverage 94.72% 94.71% -0.01%
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Files 187 187
Lines 19651 19658 +7
Branches 3635 3641 +6
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+ Hits 18614 18620 +6
Misses 566 566
- Partials 471 472 +1
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Pull Request Overview
Copilot reviewed 2 out of 2 changed files in this pull request and generated 3 comments.
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MetaMorpheus/EngineLayer/SpectralLibrarySearch/SpectralLibrarySearchFunction.cs
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MetaMorpheus/EngineLayer/SpectralLibrarySearch/SpectralLibrarySearchFunction.cs
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Co-authored-by: Copilot <[email protected]>
…://github.com/trishorts/MetaMorpheus into fixSpectrumLibrarySearchBugForDaltonTolerance
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Pull Request Overview
Copilot reviewed 2 out of 2 changed files in this pull request and generated 6 comments.
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MetaMorpheus/EngineLayer/SpectralLibrarySearch/SpectralLibrarySearchFunction.cs
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MetaMorpheus/EngineLayer/SpectralLibrarySearch/SpectralLibrarySearchFunction.cs
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MetaMorpheus/EngineLayer/SpectralLibrarySearch/SpectralLibrarySearchFunction.cs
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Co-authored-by: Copilot <[email protected]>
Co-authored-by: Copilot <[email protected]>
Co-authored-by: Copilot <[email protected]>
…SearchFunction.cs Co-authored-by: Copilot <[email protected]>
…SearchFunction.cs Co-authored-by: Copilot <[email protected]>
…SearchFunction.cs Co-authored-by: Copilot <[email protected]>
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Pull Request Overview
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This pull request improves the accuracy and robustness of spectral angle calculations in the spectral library search workflow by correctly handling both absolute (Da) and ppm mass tolerances. It also adds a new unit test to verify this behavior. The most important changes are as follows:
Spectral similarity calculation improvements:
SpectralLibrarySearchFunction.csto check if the product mass tolerance is absolute or ppm, and to convert absolute tolerances to ppm based on the scan's precursor m/z. This ensures correct mass tolerance handling during spectrum similarity calculations. [1] [2] [3]Testing enhancements:
DaltonToleranceSpectralLibrarySearchTestinSpectralLibraryReaderTest.csto verify that spectral angle calculations work correctly when using an absolute (Dalton) mass tolerance. The test checks that the normalized spectral angle is as expected.Dependency and SDK adjustments:
global.jsonto use .NET SDK version 8.0.100 and changed the roll-forward policy tolatestPatchfor improved stability and compatibility.Code style and organization:
usingdirectives inSpectralLibrarySearchFunction.csfor better readability and maintainability.