Fig 6. Averaged classification performance (accuracy) of three classifiers (rf = Random Forest, pda = Penalized Discriminant Analysis and glmnet = Lasso and Elastic-Net Regularized Generalized Linear Model) on data from untargeted analysis.

Their performance was measured with cross-validation algorithm over 5 folds and 5 repetitions on data obtained with negative mode (A), positive mode (B) and a combination of two modes (C). We can see that on average all three classifiers show high accuracy (for all about 90% on average). Hence, it is possible to conclude that metabolites in untargeted analysis indeed have a discriminative power.