MolNetInvert by MetaLabs
MolNetInvert is an open-source tool for creating metadata‑based molecular networks (MBMN), which helps reorganize and simplify typical molecular networking results by collapsing or reconnecting nodes based on sample metadata.
Publication & Citation
The tool is described in a working paper published on ChemRxiv:
“MolNetInvert: A Tool for Creating Metadata Based Molecular Networks and Their Applications in Large Microbial Datasets”
Authors: Johan V. Christiansen, Scott A. Jarmusch, Manca Vertot, Aaron J.C. Andersen
Abstract (Summary)
Untargeted, MS-based metabolomics typically yields thousands of features, many of which lack good annotation. While MS² molecular networking improves interpretability, the resulting networks often have many singletons and fragmented coverage when metadata (e.g. sample groups, conditions) is considered. MolNetInvert introduces a new approach — **metadata-based molecular networking (MBMN)** — that incorporates user-defined metadata to connect, collapse, or reorganize edges in the network. This can make network structure more understandable with respect to metadata relationships. The authors showcase its utility in three case studies: fungal co-cultures, secondary metabolism in Aspergilli, and comparative study of ant fungal gardens vs trash piles.
Key Features
- Collapse clusters to single representative nodes based on metadata grouping
- Create new edges between nodes sharing metadata associations
- Reorganize networks to a metadata-centric view for easier interpretation
- GUI interface for ease of use
- Supports large datasets and integration with standard molecular networking workflows
Download
Click below to download the latest version of MolNetInvert for Windows:
Download MolNetInvert v1.2Downloads: Loading...
Note: Windows may warn about unknown publishers. We’re working on getting the app code-signed.
SHA‑256 Checksum
136A3F445FCA98726A5B8B1E84D606B988FFABB7882D22096128355DA891C542
How to verify this checksum:
Windows:
Run the following line in Microsoft PowerShell, with the full directory path.
Get-FileHash .\MolNetInvert-v1.2.zip -Algorithm SHA256
Compare the result with the checksum above.