Fig. 4

Performance evaluation, percentage of instances (y-axis) where the correct molecular formula is present in the top k for \(k=1,\ldots ,5\) (x-axis). Left performance evaluation for different methods on both datasets. Methods are “SIRIUS 3” (the method presented here), “SIRIUS²-ILP” (scores from [41, 42] solved by integer linear programming), “SIRIUS²-DP” (scores from [41, 42] solved by dynamic programming), and “PubChem search” (searching PubChem for the closest precursor mass). Right performance of SIRIUS 3 for the two compound batches (CHNOPS as solid line, “contains FClBrI” as dashed line) and the two datasets (GNPS green, Agilent blue)