Overview
IsoPairFinder prioritizes candidate microbial pathway intermediates by combining genetic perturbation with isotope-tracing LC-MS data. It compares groups, merges redundant ion features and pairs labelled/unlabelled signals for experimental follow-up.
What can this tool do?
Common uses
- An R package for identifying biologically relevant 12C/13C feature pairs in stable-isotope-tracing metabolomics, including differential analysis and redundant-feature merging.
Scientific fit
Primary function
Isotope tracing and flux analysis
Other functions
Statistical analysis, Preprocessing and feature extraction
Analysis types
Stable-isotope tracing
Data compatibility
Inputs
Isotope-tracing data, Feature or peak table, Sample metadata
Outputs
Isotope-tracing data, Statistical results
Input formats
Labelled/unlabelled CSV peak tables, sample metadata and mzML files
Output formats
Candidate isotope-pair/intermediate tables and supporting analysis results
Scope and considerations
Designed for
- An R package for identifying biologically relevant 12C/13C feature pairs in stable-isotope-tracing metabolomics, including differential analysis and redundant-feature merging.
Not designed for
- Flux estimation, general isotopologue natural-abundance correction or proof that a prioritized pair is a specific pathway intermediate.
Important requirements
- R dependencies, labelled and unlabelled peak tables, matching sample/group/tracer metadata, and appropriately organized mzML raw/MS2 files as described in the tutorial.
Considerations
- Tracer design, genetic perturbation, thresholds and feature pairing constrain interpretation. Retain alternative explanations and validate prioritized candidates experimentally.
Access and documentation
README specifies CC-BY-NC-ND-4.0 while DESCRIPTION retains a placeholder license field; no unrestricted open-source claim is made. The GNPS2 workflow is a separate hosted route.
License: CC-BY-NC-ND-4.0
Evidence and review
Enveda intake rechecked against official repository documentation, package/license metadata and primary publication identity on 2026-10-27. Editorial source review only; no software execution or independent benchmark. See docs/enveda-expansion-review-2026-10-27-batch2.md.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- IsoPairFinder: A Computational Workflow for Prioritizing LC–MS Feature Pairs Representing Candidate Microbial Pathway Intermediates from Stable Isotope Tracing Metabolomics. Journal of the American Society for Mass Spectrometry (2026). doi:10.1021/jasms.6c00253
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 24 reviewed Enveda tools in a separate second batch
View change · Entry at this revision