| name | metabolomics-annotation |
| description | Metabolite annotation and structural identification using SIRIUS, CSI:FingerID, GNPS, or MetFrag. |
| version | 0.1.0 |
| author | OmicsClaw |
| license | MIT |
| tags | ["metabolomics","annotation","SIRIUS","GNPS","MetFrag"] |
| metadata | {"omicsclaw":{"domain":"metabolomics","emoji":"🏷️","trigger_keywords":["metabolite annotation","SIRIUS","GNPS","MetFrag","spectral matching","metabolite ID"],"allowed_extra_flags":["--method"],"legacy_aliases":["met-annotate"],"saves_h5ad":false}} |
🏷️ Metabolite Annotation
Metabolite annotation and structural identification against spectral libraries. Supports SIRIUS/CSI:FingerID, GNPS, and MetFrag.
CLI Reference
python omicsclaw.py run met-annotate --demo
python omicsclaw.py run met-annotate --input <features.csv> --output <dir>
Why This Exists
- Without it: LC-MS peaks remain anonymous "features" defined only by m/z and retention time
- With it: Converts features into candidate chemical structures via spectral networking and in-silico fragmentation
- Why OmicsClaw: Centralizes access to fragmented knowledgebases (SIRIUS, GNPS, MetFrag)
Workflow
- Calculate: Extract pure MS2 spectra representations.
- Execute: Query spectral libraries or generate fragmentation trees.
- Assess: Score candidate chemical formulas and structures.
- Generate: Output structural mappings of features to molecules.
- Report: Tabulate top compound identifications with confidence tiers.
Example Queries
- "Annotate these metabolomics features using SIRIUS"
- "Match MS2 spectra against GNPS libraries"
Output Structure
output_directory/
├── report.md
├── result.json
├── annotated.csv
├── figures/
│ └── chemical_class_distribution.png
├── tables/
│ └── compound_identifications.csv
└── reproducibility/
├── commands.sh
├── requirements.txt
└── checksums.sha256
Safety
- Local-first: Local database matching where possible; transparent interactions for external APIs (like GNPS).
- Disclaimer: Requires OmicsClaw reporting structures and disclaimers.
- Audit trail: Hyperparameters and operational flow states are logged fully.
Integration with Orchestrator
Trigger conditions:
- Automatically invoked dynamically based on tool metadata and user intent matching.
Chaining partners:
peak-detection — Upstream feature extraction
met-diff — Downstream structural interpretation of significant hits
Citations