Fig. 2.

Differences in metabolite profiles between molecular groups. a) Box and whisker plots show differences in metabolite concentrations with a univariate ROC > 0.8; whiskers represent 1.5 times the inter-quartile range (IQR). b) Many metabolites show significant differences in concentration between the groups. Univariate ROC analysis identifies metabolites which act as discriminators for groups. False Discovery Rate adjusted p value < 0.05 one arrow; <0.005 two arrows; <0.0005 three arrows, c) Summary of differences between groups shown in a pairwise manner. Shaded metabolites are significantly higher in concentration in that group. G3, Group3; G4, Group4.