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Metabolite annotation and identification

MWFormer

Estimate molecular weight from electron-ionization spectra.

GC-MSCommand lineWeb applicationOpen source
Access toolSuggest an update

Overview

MWFormer uses a transformer model to estimate molecular weight from EI peak patterns, providing an additional constraint for candidate searches.

What can this tool do?

Spectral data reading and writingInteractive dashboard

Common uses

  • Estimate molecular weight from electron-ionization spectra.

Scientific fit

Primary function

Metabolite annotation and identification

Data compatibility

Inputs

Mass spectra

Outputs

Human-readable report

Input formats

EI spectra in MSP or entered peak lists

Output formats

Predicted molecular weights; batch spreadsheet output

Scope and considerations

Designed for

  • MWFormer uses a transformer model to estimate molecular weight from EI peak patterns, providing an additional constraint for candidate searches.

Not designed for

  • Molecular formula or complete structure identification, or LC-ESI-MS/MS prediction.

Important requirements

  • Python, PyTorch, RDKit and pretrained weights; local Streamlit interface or adapted example scripts.

Considerations

  • Predicted weights are uncertain model estimates rather than measured molecular ions.
  • Examples contain local paths that may need adaptation; retraining requires appropriately licensed spectral data.

Access and documentation

Primary accessSource repository

MIT license verified in the official source repository. Training datasets and model downloads may have separate terms. No execution or independent performance benchmark.

License: MIT

Evidence and review

Enveda intake checked against official documentation, license information and primary DOI/title/year on 2026-10-22. Editorial review only; no execution or independent benchmark.

Core publications

Resource papers, direct updates and tool-specific methods. Selection policy.

  1. MWFormer: Estimation of Molecular Weights from Electron Ionization Mass Spectra for Improved Library Searching. Analytical Chemistry (2025; online 2024). doi:10.1021/acs.analchem.4c03781

Related tools

BAMSimilar function · BAM generates and ranks structural candidates for suspect metabolites by applying biotransformation rules to known anchor structures.BUDDY / msbuddySimilar function · Generate and rank molecular formula annotations for small-molecule mass-spectrometry queries.CANOPUSSimilar function · A SIRIUS-integrated machine-learning method and webservice for predicting compound classes directly from high-resolution MS/MS data without requiring an exact database structure match.CFM-IDSimilar function · Predict tandem mass spectra, annotate fragments and rank candidate structures for small molecules.

Entry history

Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.

  1. 2026-10-23 · First committed entry

    Add ten reviewed Enveda tools with input and applicability limits

    View change · Entry at this revision

Full GitHub history