Figure 7

Averaged ROC curves of PLS models for aryl-amine sets (MW < 250 g/mol). Performance using 1, 2, or 3 components using 100 randomly sampled test and training sets is shown with Set A on the left and Set B on right. The darker shades of lines have fewer components (see scale) and the green ROC curves are for the 100 random test sets (30% sample) and the red for 100 training sets (remaining 70% of set) both averaged over identical false positive rates. Error bars represent standard deviation.