Figure 5

Boxplots and receiver operating characteristic curves (ROC) for statistically important metabolites with ROC area under curve (AUC) above 0.800 (AUC > 0.800). Boxplots are sorted by decreasing ROC AUC values. Statistical test used 1t-test for unequal variance, 2Student’s t-test or 3Mann–Whitney–Wilcoxon test: methanol1, Unk 51 (2.060 ppm) (s), Unk 12 (1.158 ppm) (d),—Unk 71 (2.903 ppm) (m), acetone3. For boxplots: whiskers—1.5 × interquartile range (IQR); bar—average; box—range between first quartile (Q1) and third quartile (Q3). Red circle on ROC curve marking optimal operating point.