Fig. S7.

Evaluation of the cross-validation setup for CSI:FingerID: Percentage of correctly identified structures found in the top k output, for maximum rank $k=1,\dots ,20$. Searching $N=\mathrm{5,923}$ compounds from Agilent and GNPS in PubChem. We perform 10-fold cross-validation over the training compounds, ignoring that structures or even compounds may be found in two or more cross-validation batches (blue). For comparison, we plotted results for our method with structure-based cross-validation batches (green), identical to Fig. 2.