Overview
specXplore combines a spectral-similarity embedding with interactive network, heatmap and fragment views. A notebook preprocessing stage creates a saved session object that is opened in the dashboard for local and global exploration.
What can this tool do?
Common uses
- Explore spectral-similarity neighborhoods and relationships interactively.
Scientific fit
Primary function
Visualization and reporting
Other functions
Spectral processing and comparison, Molecular networking and chemical similarity
Analysis types
Untargeted metabolomics
Data compatibility
Inputs
Mass spectra, Statistical results
Outputs
Human-readable report
Input formats
MGF spectra with feature_id metadata, or a preprocessed session object
Output formats
Saved session objects and interactive dashboard/network views
Scope and considerations
Designed for
- An open-source Python resource for interactive exploration and visualization of mass-spectral similarity relationships.
Not designed for
- Confirming structures from t-SNE proximity or acting as a raw chromatographic peak detector.
Important requirements
- MGF MS/MS data with feature_id metadata, a compatible Python/Jupyter environment and appropriate similarity-model/library assets for the enabled importing pipeline.
Considerations
- The README contains conflicting Windows guidance and warns about affected macOS ARM ms2deepscore predictions. Check the documented compatibility issue before trusting default similarity calculations.
Access and documentation
MIT source distribution. Local preprocessing may download separate similarity models and libraries; compatibility must follow the repository rather than a generic cross-platform claim.
License: MIT
Evidence and review
Enveda intake rechecked against official README/documentation, repository access terms and primary publication metadata on 2026-10-27. Editorial source review only; no software execution or independent benchmarking. See docs/enveda-expansion-review-2026-10-27.md.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Tailored Mass Spectral Data Exploration Using the SpecXplore Interactive Dashboard. Analytical Chemistry (2024). doi:10.1021/acs.analchem.3c04444
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 27 source-reviewed tools from Enveda intake
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