alterlab-matchms
CommunitySpectral matching and metabolite identification.
Education & Research#metabolomics#data-analysis#cosine-similarity#mass-spectrometry#library-search#spectral-matching#metabolite-identification
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Mass spectrometry workflows for metabolomics can struggle to confidently identify unknown compounds from complex spectra. This skill provides a standardized approach to compare experimental spectra to curated libraries and rank candidate metabolites for accelerated annotation.
Core Features & Use Cases
- Import spectra from common formats (MGF, MSP, mzML, JSON) and harmonize metadata for consistent comparison.
- Compute multiple spectral similarity metrics (CosineGreedy, ModifiedCosine, NeutralLossesCosine) and combine results with optional structural fingerprints for robust identification.
- Use cases include large-scale library matching, metabolite annotation, quality control, and cross-dataset validation in LC-MS/MS metabolomics.
Quick Start
Import your unknown spectra and a reference library, preprocess them with default filters, then run a cosine-based search to identify metabolites.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 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: alterlab-matchms Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-matchms Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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