Overview
Conjugated Metabolome Explorer combines spectral matches and mass-shift relationships to investigate possible metabolite conjugations. Results distinguish spectral evidence from components inferred by a mass difference and link to supporting spectra.
What can this tool do?
Common uses
- Explore candidate conjugations starting from a known structure.
- Inspect spectral support for recurrent mass shifts in public data.
Scientific fit
Primary function
Reference data and database search
Data compatibility
Inputs
Molecular structures
Outputs
Compound list or annotations, Human-readable report
Input formats
SMILES string and minimum occurrence-frequency setting
Output formats
Interactive conjugation table, mass-shift plots and spectral links
Scope and considerations
Designed for
- Structure-led exploration of potential conjugated metabolites in public LC-MS/MS data.
Not designed for
- Confirming a conjugation site, reaction pathway or enzyme from a mass shift alone.
Important requirements
- A valid SMILES structure and a selected minimum occurrence frequency.
Considerations
- A delta-mass inference has different support from a direct spectral match.
- Occurrence counts reflect repository sampling and should not be treated as quantitative biological prevalence.
- Inspect the linked spectra before promoting a proposed conjugate into an identification.
Access and documentation
The documentation states that the public app requires no login or registration. Publicly hosted MetaboApp. GNPS2 infrastructure is open to the academic community; its documentation directs industry users to the maintainers or UCR Technology Transfer. Hosted access does not establish a software or reference-data license.
Evidence and review
Reviewed against the linked official app documentation on 2026-09-10. No standalone publication for this particular app was verified; the documentation citation identifies the reviewed implementation. Underlying method and application papers are not presented as dedicated app papers. No analysis job or independent benchmark was run; no developer verification is claimed.
No dedicated scholarly publication is listed. Follow the official documentation and resource-specific citation guidance.
Software and documentation citations
- GNPS2 Documentation. Conjugated Metabolome Explorer. Accessed 10 September 2026. Documentation
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-09-10 · First committed entry
Add conjugate explorer and reconcile GNPS2 population checklist
View change · Entry at this revision