Spectral matching Spectral matching was performed using matchms. The CosineHungarian score was used with a tolerance of 0.0035 Da (i.e., 5 ppm at 700 m/z), intensity power of 1 and m/z power of 0. In spectral similarity computation, only peaks that fall within the specified tolerance are taken into account. After this filtering process, spectrum vectorization can be understood as the intersection between the compared spectra. As matchms does not retain entries with 0 matching ions in the outputs, these were systematically integrated into the score tables, assigning scores and match values of zero for pairs missing in the output files. The workflow for spectral matching and related datasets are available online .