Overview
MolNetInvert is a desktop GUI implementing Metadata-Based Molecular Networks (MBMN). It reorganizes processed metabolomics data around selected sample metadata and can simplify network views by collapsing clusters. Metadata connections describe sample-group associations; they are distinct from MS/MS similarity or ion-identity evidence.
What can this tool do?
Common uses
- Compare metabolite distributions across biological conditions or sample groups.
- Reorganize dense networks and singleton features around metadata.
Scientific fit
Primary function
Molecular networking and chemical similarity
Other functions
Visualization and reporting
Analysis types
Untargeted metabolomics
Data compatibility
Inputs
Feature or peak table, Sample metadata
Outputs
Human-readable report
Input formats
CSV or TSV, Other, GNPS GraphML with metadata; optional metadata preference TXT
Output formats
Other, XGMML network for visualization in Cytoscape
Scope and considerations
Designed for
- Downstream exploration of processed MS metabolomics networks and feature tables.
Not designed for
- Raw-file preprocessing or confirming compound identities from metadata connections.
Important requirements
- GNPS GraphML with appropriate metadata, or a CSV feature table and tab-delimited sample-to-group metadata in the documented format.
Considerations
- Missing or inconsistent sample metadata changes the resulting grouping.
- Collapsing or filtering nodes can hide detail; retain the original network and record settings.
- Input modes and compatibility were checked in v1.2 source; software execution was not tested.
Access and documentation
Repository includes an MIT license, Python source and a Windows executable (v1.2). Consult the user guide for setup and input conventions.
License: MIT
Evidence and review
Metadata checked against the official repository, user guide and tool preprint. Software execution was not tested.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Preprint · not peer reviewed Christiansen JV, Jarmusch SA, Vertot M, Andersen AJC. MolNetInvert: A Tool for Creating Metadata Based Molecular Networks and Their Applications in Large Microbial Datasets. ChemRxiv (2024), version 1. Preprint. doi:10.26434/chemrxiv-2024-q4dpr
Direct tool preprint, not a peer-reviewed journal article; no separate peer-reviewed version was verified during this review.
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-09-15 · Entry update
Clarify MolNetInvert source-checking provenance
View change · Entry at this revision - 2026-09-12 · First committed entry
Add MolNetInvert metadata-networking tool
View change · Entry at this revision