Overview
Chemical Proportionality adds abundance-pattern context to molecular networks. The current ChemProp2 web app includes the original log-ratio method for two-point comparisons and correlation-based scoring for three or more sequential observations. Scores help select feature pairs for investigation; they do not establish a biochemical reaction. This is distinct from the unrelated Chemprop molecular-property prediction package.
What can this tool do?
Common uses
- Prioritize molecular-network feature pairs whose abundance patterns suggest a potential transformation.
- Compare temporal or spatial abundance trends among connected features.
Scientific fit
Primary function
Statistical analysis
Data compatibility
Inputs
Feature or peak table, Sample metadata
Outputs
Statistical results, Human-readable report
Input formats
CSV or TSV, TXT and XLSX uploads supported by the app, GNPS2 feature-based molecular networking task identifier, Network edge table for provided-edge and cascade modes
Output formats
Interactive app views of feature-pair scores and network context
Scope and considerations
Designed for
- Ordered non-targeted LC-MS/MS feature-abundance data and molecular-network context.
Not designed for
- Raw-data peak picking or conclusive assignment of reaction mechanisms and metabolite identities.
Important requirements
- Feature quantification and sample metadata with consistent sample identifiers and an ordered comparison variable.
- An edge table for provided-edge and cascade analyses; annotation tables are optional.
- Select the scoring mode appropriate to two-point versus longer sequential comparisons.
Considerations
- Anti-correlation and inferred direction are prioritization evidence, not proof of conversion or causation.
- Sample preparation, normalization, missing values and experimental ordering affect abundance patterns.
- Spectrum Resolver and ModiFinder links require USIs supplied by the GNPS2 task-ID input route; manual uploads do not provide that integration.
- The original publication describes ChemProp1; it should not be treated as validation of every feature in ChemProp2.
Education
Learn this tool
External tutorials and workshops collected by Navigator. Entries marked Needs review have not been checked end to end.
Access and documentation
The source is BSD-3-Clause licensed. The app can be hosted locally with Python and Streamlit; the public instance is linked above. No analysis job was run during editorial review.
License: BSD-3-Clause
From tool to strategy
Strategies using Chemical Proportionality (ChemProp)
Evidence and review
Official app source, repository license, GNPS2 app listing and original publication metadata reviewed on 2026-09-10. No independent benchmark or developer verification performed. ChemProp2 manuscript attribution remains under review; generic FBMN statistics citations were not copied as ChemProp core publications.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Petras D, Caraballo-Rodríguez AM, Jarmusch AK, et al. Chemical Proportionality within Molecular Networks. Analytical Chemistry 93, 12833–12839 (2021). doi:10.1021/acs.analchem.1c01520 PMID 34533933
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 source-reviewed Chemical Proportionality tool entry
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