Fig. 2
From: Metabolomic profiles of hepatocellular carcinoma in a European prospective cohort
NMR Metabolomic discrimination between HCC cases (n = 114) and matched controls (n = 222) based on 1H Carr-Purcell-Meiboom-Gill NMR data. (a) Orthogonal partial least-square (O-PLS) score plot of NMR spectra, R2 = 35 %, Q2 = 21 %. (b) O-PLS metabolic signature colored according to the correlation between NMR variables and case–control status after significance to ANOVA tests followed by Benjamini-Hochberg multiple correction (non-significant NMR variables are colored in grey). The validation of the model is presented in Additional file 1: Figure S1a. 1, CH3 bond of lipids mainly very-low-density lipoproteins; 2, Leucine; 3, Isoleucine; 4, Valine; 5, Propylene glycol; 6, Ethanol; 7, CH2 bond of lipids; 8, CH2-CH2-COOC bond of lipids; 9, Acetate; 10, CH2-CH = bond of lipids; 11, N-acetyl glycoproteins; 12, Acetone and CH2-CH2-COOC bond of lipids; 13, Glutamate; 14, Glutamine; 15, Citrate; 16, =CH-CH2-CH = bond of lipids; 17, Choline; 18, Glucose; 19, Lipid O-CH2; 20, Mannose and lipids; 21, CH = CH bond of lipids; 22, Tyrosine; 23 Phenylalanine. An equivalent metabolic signature obtained from 1H NOESY NMR data is presented in Additional file 1: Figure S1b. (c) ROC analyses including AFP, liver function score, O-PLS score, O-PLS cross-validated (CV) status, and a combination between O-PLS CV status and AFP or liver function score. The ROC of O-PLS CV status and the combination of O-PLS CV status and AFP overlap. The characteristics of each model are presented in Table 3