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Table 2 OPLS-DA coefficients of metabolites in different pair-comparisons derived from NMR-data

From: Non-invasively predicting differentiation of pancreatic cancer through comparative serum metabonomic profiling

Metabolites ra
BxPC-3 vs SW1990 Panc-1 vs SW1990 Panc-1 vs BxPC-3
Glycolysis and glutaminolysis
 α-Glucose −0.788 −0.631
 β-Glucose −0.735 −0.842
 Citrate 0.817 0.921
 Glutamate 0.808 0.747 −0.789
 Glutamine 0.767 0.856
 Lactate 0.906 0.905
 pyruvate −0.880 0.793
 Succinate
Carboxylic acids and derivatives
 Acetate
 Formate
 Fumarate
 Isobutyrate −0.709
 Malonate −0.648
Alcohols
 Ethanol 0.879 −0.804
 Methanol 0.702 0.760 0.667
 myo-Inositol 0.889 0.817 −0.877
 Glycerol 0.935 0.784 −0.916
Lipid
 LDL −0.899 −0.847 0.912
 VLDL −0.774 0.720 0.921
 Unsaturated fatty acid −0.899 −0.847 0.912
ketone body
 3-Hydroxybutyrate 0.747 −0.636
 Acetoacetate
 Acetone −0.760 0.912
Choline and derivatives
 Choline −0.836 −0.841
 Glycerolphosphocholine 0.671 −0.912 −0.894
 Phosphocholine 0.736 −0.832 −0.892
Amino acid
Non-essential amino acid
 1-methylhistidine −0.651
 Alanine 0.750 0.778
 Betaine 0.812 0.834 −0.769
 Creatine 0.930 0.826 −0.849
 Glycine 0.871 0.674
 Histidine 0.776 0.602
 Tyrosine 0.832 0.859
Essential amino acid
 Isoleucine 0.749 0.795
 Leucine 0.707 0.775
 Lysine 0.886 0.822 −0.780
 Methionine 0.645
 Phenylalanine 0.878 0.813 −0.642
 Threonine 0.630 0.794 0.730
 Tryptophan 0.846 0.847 −0.673
 Valine 0.839 0.858
Others
 Methylguanidine 0.650 0.732
 Allantoin −0.687
 N-acetyl glycoprotein 0.661 0.914
 Trimethylamine −0.855 0.750 0.782
  1. aCorrelation coefficients, positive and negative signs indicate positive and negative correlation in the concentrations. |r| > 0.576 was the cutoff value for significance based on discrimination significance of p = 0.05 and df = 10. “-” means |r| < 0.576