Individual skill
matchms
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.
skills/06-化学信息与药物发现/matchms/SKILL.md
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# Matchms
## Overview
Matchms is an open-source Python library for mass spectrometry data processing and analysis. Import spectra from various formats, standardize metadata, filter peaks, calculate spectral similarities, and build reproducible analytical workflows.
## Core Capabilities
### 1. Importing and Exporting Mass Spectrometry Data
Load spectra from multiple file formats and export processed data:
```python
from matchms.importing import load_from_mgf, load_from_mzml, load_from_msp, load_from_json