UmetaFlow can be divided into four parts: (i) data pre-processing and optional re-quantification that generates a table of metabolic features, (ii) formula and structural predictions, (iii) a GNPSexport step that generates all the files necessary for FBMN and IIMN , and (iv) spectral matching. The final output of the workflow is a feature matrix with mass-to-charge (m/z), retention time (RT), adduct and peak area (intensity) information of each feature in each input file, as well as fragmented mass spectrum (MS 2 ) library matches, and structural and formula prediction annotations. In addition, a GraphML file format originally generated from GNPS is annotated with structural and formula prediction for visual inspection.