Fig. 19

PCA plots and molecular networks of LNCaP cells following treatment with HONH-PhIP (10, 100 or 1000 nM), DHT (1 nM), or t-BuOOH (500 μM). Data were processed using MetaboAnalyst 3.0 [309], R3.5 for statistics, and mummichog for molecular ID and pathways analysis [308]. a Statistical clustering result using ropls R package for the HRMS metabolite intensities showing the separation of the treatment groups. b mummichog molecular network of detected metabolite masses contributing toward the enrichment of multiple metabolomic pathways. The network of nodes and lines are molecules from metabolic networks detected using high-resolution accurate m/z values and mummichog with a database of possible m/z values and ion types for metabolites in humans. Round, colored nodes each represent a metabolite ion detected in the experiment. Pink and blue nodes depict molecules that increased or decreased (p < 0.01), respectively, in the HONH-PhIP-treated cells compared to the DMSO control. Lines indicate connections between metabolites within the metabolic network. Red labeled metabolites are profiled by LC/MS² in Fig. 18