The acquired data was transformed into .mzML open format , followed by processing using MZMine3 61,62 (Figure ). The processed data then underwent a dereplication workflow, which involved organizing spectra through Feature-based MN (FBMN) (Figure .e) and in silico annotations were performed (Figure .f-g). These three steps are executed in parallel. To construct the FBMN and perform the ISDB in silico annotations, the 'specs.mgf' file and 'quantitative features table.csv' were exported through the 'Molecular networking files' module in MZmine3. Additionally, for Sirius 37 in silico annotations, a second 'specs_sirius.mgf' file was exported using the module 'SIRIUS/CSI-FingerID' (Figure .g).