For all datasets in PI and NI (when available) modes, individual feature lists' quantification tables and their associated MS 2 spectra were exported for each sample individually using the "Export to GNPS" module. Features MS 1 isotopic pattern and MS 2 spectra were also exported using the "Export for SIRIUS" module for subsequent SIRIUS analysis. Exported files, together with the metadata (producing organism, bioactivity, etc.) were organized in a sample-wise folder architecture using scripts available at . Raw LC-MS 2 data (.mzML) and individual deconvoluted .mgf files containing the features' MS 52.00, 55; 77.00, 100; 82.00, 100; followed by re-equilibration steps (85.00, 5; 90.00, 5).