What similarity metrics can I calculate with Matchms?

You can calculate various scores including CosineGreedy, ModifiedCosine (accounting for precursor mass differences), and NeutralLossesCosine.

Does this skill support chemical structure analysis?

Yes, it can derive InChI and SMILES codes, and calculate FingerprintSimilarity for molecular structure comparisons.

Can I use this skill to clean up inconsistent metadata?

Yes, the skill provides over 40 filters specifically designed to harmonize compound names, standardize adducts, and correct chemical charges.

Which mass spectrometry file formats are supported?

Matchms supports a wide range of formats including mzML, mzXML, MGF, MSP, USI references, and GNPS-compatible JSON.

Matchms Mass Spectrometry

Name: Matchms Mass Spectrometry
Author: Activer007

byActiver007

0•

データサイエンスとML

Processes, filters, and analyzes mass spectrometry data using the Matchms Python library for metabolomics and spectral research.

Matchms is a specialized scientific tool for handling mass spectrometry data within Claude. It enables researchers and data scientists to import spectral data from various formats like mzML and MGF, apply over 40 different metadata harmonization filters, and calculate complex spectral similarity scores. Whether you are building reproducible analytical workflows or performing compound identification through library matching, this skill provides the necessary patterns and implementation guidance to manage high-dimensional spectral data and chemical annotations effectively.

主な機能

010 GitHub stars

02Advanced similarity metrics including Modified Cosine and NeutralLossesCosine

03Comprehensive file support for mzML, MGF, MSP, and GNPS-compatible JSON

04Automated processing pipelines for large-scale spectral clustering

05Over 40 filters for metadata harmonization and peak intensity normalization

06Chemical structure integration with SMILES, InChI, and molecular fingerprints

ユースケース

01Matching unknown query spectra against reference spectral libraries

02Developing reproducible data processing pipelines for mass spectrometry research

03Standardizing and cleaning messy metadata in metabolomics datasets

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add activer007/ordinary-claude-skills matchms

For use in Claude.ai and ChatGPT

主な機能

010 GitHub stars

02Advanced similarity metrics including Modified Cosine and NeutralLossesCosine

03Comprehensive file support for mzML, MGF, MSP, and GNPS-compatible JSON

04Automated processing pipelines for large-scale spectral clustering

05Over 40 filters for metadata harmonization and peak intensity normalization

06Chemical structure integration with SMILES, InChI, and molecular fingerprints

ユースケース

01Matching unknown query spectra against reference spectral libraries

02Developing reproducible data processing pipelines for mass spectrometry research

03Standardizing and cleaning messy metadata in metabolomics datasets

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add activer007/ordinary-claude-skills matchms

For use in Claude.ai and ChatGPT