Spectral similarity and compound identification for metabolomics. Use for comparing mass spectra, computing similarity scores (cosine, modified cosine), and identifying unknown compounds from spectral libraries. Best for metabolite identification, spectral matching, library searching. For full LC-MS/MS proteomics pipelines use pyopenms.
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Skill Details
GitHub Stars
8.6k
GitHub Forks
1k
Created
Jan 2026
Last Updated
4 months ago
tools
tools scientific computing
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