Overview
FragHub harmonizes spectral metadata and chemical identifiers, filters peak lists and organizes reference spectra for downstream library use.
What can this tool do?
Common uses
- Standardize and combine reference mass-spectral libraries.
Scientific fit
Primary function
Spectral processing and comparison
Data compatibility
Inputs
Spectral library
Outputs
Spectral library
Input formats
MSP, MGF, JSON or documented CSV spectral-library files
Output formats
Standardized reference-library exports
Scope and considerations
Designed for
- FragHub harmonizes spectral metadata and chemical identifiers, filters peak lists and organizes reference spectra for downstream library use.
Not designed for
- Raw chromatographic feature extraction or proof of compound identity.
Important requirements
- Reference libraries with the required spectrum and chemical metadata.
Considerations
- Filtering can discard spectra with missing metadata; review exclusions.
- Source-library licenses still apply to combined or redistributed data.
Access and documentation
Repository LICENSE states CC BY-NC 4.0, while the README badge names CeCILL. Treat licensing as inconsistent and confirm terms with maintainers before reuse; do not assume unrestricted open-source licensing.
License: CC-BY-NC-4.0
Evidence and review
Enveda intake candidate checked against official documentation, license information and primary publication on 2026-10-21. Editorial review only; no execution or independent benchmark.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- FragHub: A Mass Spectral Library Data Integration Workflow. Analytical Chemistry (2024). doi:10.1021/acs.analchem.4c02219
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-21 · First committed entry
Add nine reviewed Enveda tools and reconcile intake coverage
View change · Entry at this revision