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matchms-spectral-matching

MS spectral matching and metabolite ID with matchms. Import spectra (mzML, MGF, MSP, JSON), filter/normalize peaks, score similarity (cosine, modified cosine, fingerprint), build reproducible pipelines, identify unknowns vs spectral libraries. Use pyopenms for full LC-MS/MS proteomics.

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Atualizado há 4 meses

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Ler descrição completa

Matchms — Spectral Matching & Metabolite Identification

Overview

Matchms is a Python library for mass spectrometry data processing focused on spectral similarity calculation and compound identification. It provides multi-format I/O, 50+ spectrum filters for metadata harmonization and peak processing, 8 similarity scoring functions, and a pipeline framework for reproducible analytical workflows.

When to Use

  • Identifying unknown metabolites by matching MS/MS spectra against reference

[Description truncada. Veja o README completo no GitHub.]

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