Overview
MAW combines spectral-library dereplication and in-silico candidate ranking in an executable tandem-MS annotation workflow. R and Python stages connect reference libraries with SIRIUS or MetFrag and produce tentative candidate/class annotations with intermediate provenance.
What can this tool do?
Common uses
- A reproducible metabolome-annotation workflow combining spectral-database dereplication and compound-database annotation from tandem mass-spectrometry data.
Scientific fit
Primary function
Workflow management and reproducibility
Other functions
Metabolite annotation and identification, Spectral processing and comparison
Analysis types
Untargeted metabolomics
Data compatibility
Inputs
Mass spectra
Outputs
Compound list or annotations
Input formats
MS2 mzML files, reference-library RData files and workflow configuration
Output formats
Candidate annotation tables and intermediate R/Python workflow artifacts
Scope and considerations
Designed for
- A reproducible metabolome-annotation workflow combining spectral-database dereplication and compound-database annotation from tandem mass-spectrometry data.
Not designed for
- Raw chromatographic feature extraction or a guarantee that consensus candidate selection confirms molecular identity.
Important requirements
- Supported mzML MS2 data, reference-library files and the configured R/Python/container environment; CWL and Docker routes have different SIRIUS/MetFrag capabilities and external access needs.
Considerations
- The README marks the workflow as not maintained. Check older dependency and database compatibility; CWL documentation specifies the MetFrag route while SIRIUS is documented through separate container steps.
Access and documentation
Public code with an MIT-labelled README badge, but no standard repository-wide license file was identified. External software, libraries and SIRIUS services retain separate licenses/access requirements.
Evidence and review
Enveda intake rechecked against official repository documentation, package/license metadata and primary publication identity on 2026-10-27. Editorial source review only; no software execution or independent benchmark. See docs/enveda-expansion-review-2026-10-27-batch2.md.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry. Journal of Cheminformatics (2023). doi:10.1186/s13321-023-00695-y
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-27 · First committed entry
Add 24 reviewed Enveda tools in a separate second batch
View change · Entry at this revision