matchms-spectral-matching
CommunityIdentify metabolites with mass spectra.
Education & Research#metabolomics#mass spectrometry#data processing#metabolite identification#cheminformatics#spectral matching
Authorjaechang-hits
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill automates the identification of unknown metabolites by comparing their mass spectrometry (MS/MS) data against extensive spectral libraries, streamlining the process of chemical analysis.
Core Features & Use Cases
- Spectral Matching: Compares query spectra against reference libraries using various similarity algorithms (e.g., Cosine, Modified Cosine).
- Metabolite Identification: Identifies unknown compounds by finding the best spectral matches in databases.
- Data Processing: Imports, filters, and normalizes spectral data from common formats (mzML, MGF, MSP, JSON).
- Use Case: You have an MS/MS spectrum of an unknown compound detected in a biological sample. Use this Skill to query a spectral library and identify the compound, providing its name, structure, and confidence score.
Quick Start
Use the matchms-spectral-matching skill to identify unknown spectra from 'unknowns.mgf' against the library 'reference_library.mgf' using modified cosine similarity.
Dependency Matrix
Required Modules
matchmsnumpypandasrdkit
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: matchms-spectral-matching Download link: https://github.com/jaechang-hits/SciAgent-Skills/archive/main.zip#matchms-spectral-matching Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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