Metabolomics frequently relies on the use of high resolution mass spectrometry data. Classification and filtering of this data remains a challenging task due to the plethora of complex mass spectral artefacts, chemical noise, adducts and fragmentation that occur during ionisation and analysis. Additionally, the relationships between detected compounds can provide a wealth of information about the nature of the samples and the biochemistry that gave rise to them.
We present a biochemical networking tool: MetaNetter 2. Based on the original MetaNetter, MetaNetter 2 is a Cytoscape plugin that creates ab initio networks. The new version supports two major improvements: the generation of adduct networks and the creation of tables that map adduct or transformation patterns across multiple samples, providing a readout of compound relationships.
Isotopes are also supported for the most abundant isotopic species in metabolism, although other isotopes are trivial to add via the uploadable tables or the edit feature in the software.