Overview
msbuddy implements BUDDY formula analysis using precursor information and optional isotope patterns and MS/MS evidence. It supports both ionization polarities.
What can this tool do?
Molecular-formula prediction
Common uses
- Annotate formulas for a batch of MGF spectra.
- Inspect fragment subformula assignments for a proposed precursor formula.
Scientific fit
Primary function
Metabolite annotation and identification
Data compatibility
Inputs
Mass spectra
Outputs
Compound list or annotations
Input formats
MGF
Output formats
CSV or TSV
Scope and considerations
Designed for
- Annotate formulas for a batch of MGF spectra.
Not designed for
- Distinguishing all structural isomers that share a formula.
Important requirements
- At minimum an m/z value and polarity; accurate precursor and fragmentation data improve the available evidence.
Considerations
- Element constraints, adduct assumptions and mass tolerances affect candidates. The documented scope targets molecules below 1500 Da.
Access and documentation
Apache-2.0 software.
Evidence and review
Documentation-based editorial review on 7 September 2026. Scope and limitations summarize the linked official sources; software execution and developer verification were not assessed.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Xing S, Shen S, Xu B, et al. BUDDY: molecular formula discovery via bottom-up MS/MS interrogation. Nat Methods 20, 881-890 (2023). doi:10.1038/s41592-023-01850-x
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-09-08 · Entry update
Audit core publications across existing tools
View change · Entry at this revision - 2026-09-07 · First committed entry
Add 50 documented metabolomics resources
View change · Entry at this revision