Overview
VInSMoC scores spectrum–molecule matches using exact or variable search and provides statistical assessment of matches. Variable mode considers modifications consistent with precursor-mass differences.
What can this tool do?
Common uses
- Search tandem spectra against candidate molecules and their mass-shifted variants.
Scientific fit
Primary function
Metabolite annotation and identification
Data compatibility
Inputs
Mass spectra, Molecular structures
Outputs
Compound list or annotations, Human-readable report
Input formats
MGF, mzML or mzXML spectra and a candidate-molecule database
Output formats
Scored spectrum–molecule hits; variable-mode candidate modifications
Scope and considerations
Designed for
- VInSMoC scores spectrum–molecule matches using exact or variable search and provides statistical assessment of matches. Variable mode considers modifications consistent with precursor-mass differences.
Not designed for
- Reference-free de novo structure determination or definitive identification from a score alone.
Important requirements
- Select candidate database, polarity, charge and precursor/product mass tolerances.
- Hosted account or local Rust build with the dependencies specified in code/README.md.
Considerations
- Candidate coverage and fragmentation settings constrain the search; examine statistical evidence and competing candidates.
- Web and local implementations have different setup requirements. No installation or benchmark was performed.
Access and documentation
Repository license restricts reuse to noncommercial purposes with share-alike conditions. The documented hosted workflow requires an account; service operation was not tested.
License: CC-BY-NC-SA-4.0
Evidence and review
Enveda intake checked against official documentation, license information and primary DOI/title/year on 2026-10-23. Editorial review only; no execution or independent benchmark.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Identifying variants of molecules through database search of mass spectra. Nature Computational Science (2025). doi:10.1038/s43588-025-00923-5
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-23 · First committed entry
Add SMART VInSMoC and FNICM with verified scope and access notes
View change · Entry at this revision