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metabolomics-annotation

Annotate metabolomics features by matching MS2 spectra against SIRIUS, GNPS, and MetFrag databases.

155|26|Updated Mar 14, 2026
Search Tags:#metabolomics#annotation#spectral matching#SIRIUS#GNPS#MetFrag
One-click install
npx skills add https://github.com/TianGzlab/OmicsClaw --skill metabolomics-annotation
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: metabolomics-annotation
Source: https://github.com/TianGzlab/OmicsClaw/tree/main/skills/metabolomics/metabolomics-annotation
Command: npx skills add https://github.com/TianGzlab/OmicsClaw --skill metabolomics-annotation

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

This Skill transforms raw LC-MS data features into identifiable chemical compounds, moving beyond anonymous peaks to meaningful biological molecules.

Core Features & Use Cases

  • Spectral Matching: Compares experimental MS2 spectra against public databases (SIRIUS, GNPS, MetFrag).
  • Structural Identification: Predicts candidate chemical structures for unknown features.
  • Use Case: After identifying significant metabolic changes in a disease study, use this Skill to put names and structures to those changing features, enabling biological interpretation.

Quick Start

Annotate the provided metabolomics features using SIRIUS and GNPS libraries.

Frequently Asked Questions about metabolomics-annotation

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I identify unknown metabolites from MS2 spectra?▼

You can annotate metabolites by matching experimental MS2 spectra against public databases like SIRIUS, GNPS, and MetFrag to predict candidate chemical structures for unknown m/z features.

What is spectral matching for metabolomics annotation?▼

Spectral matching compares experimental MS2 fragmentation patterns against database spectra to transform anonymous LC-MS peaks into identifiable chemical compounds.

Can I configure mass tolerance and adduct types for metabolite annotation?▼

Yes, metabolite annotation supports various adduct types and configurable mass tolerances to ensure accurate compound identification during spectral matching.

How do I convert raw LC-MS data features into chemical structures?▼

You convert raw LC-MS data features into chemical structures by analyzing MS2 spectra and fragmentation patterns against databases to name anonymous peaks with biological molecules.

Does SIRIUS or GNPS work for annotating disease study metabolic changes?▼

SIRIUS and GNPS support metabolomics annotation to put names and structures to significant changing features in a disease study, enabling biological interpretation.

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