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Table 2 Differential Metabolites derived from OPLS-DA model of 1H NMR analysis between gastric cancer patients and normal controls

From: Tissue metabolic profiling of human gastric cancer assessed by 1H NMR

Metabolites Chemical shift Mutiplicitya Gastric cancer vs Normal control
(ppm) VIPb FCc P Valued Adjust p value FDR
1 VLDL: CH 3-(CH2) n- 0.892 br 1.15 −1.31 0.015 0.003 0.020
2 Isoleucine 0.942 t 2.35 1.12 0.000 0.000 0.000
  1.014 d 3.05 1.37 0.000 0.000 0.000
3 Leucine 0.96 t 2.28 1.02 0.000 0.000 0.000
4 Valine 0.99 d 2.81 1.12 0.000 0.000 0.000
  1.01 d 2.81 1.10 0.000 0.000 0.000
5 β-hydroxybutyrate 1.2 d 1.03 −1.31 0.002 0.007 0.003
  4.16 d 2.27 −1.02 0.000 0.000 0.000
6 Lactate 1.33 d 3.62 1.22 0.000 0.000 0.000
  4.11 q 2.14 1.16 0.000 0.000 0.000
7 2-Hydroxyisobutyric acid 1.44 s 1.26 −1.02 0.000 0.000 0.000
8 Citrulline 1.57 m 2.51 −2.25 0.000 0.000 0.000
9 VLDL: −CH 2-CH2-CH2O 1.58 br 2.64 −1.76 0.000 0.000 0.000
10 Acetate 1.93 s 2.24 −1.19 0.000 0.000 0.000
11 N-Acetyl glycoprotein 2.05 s 1.81 1.14 0.000 0.000 0.000
12 O-Acetyl glycoprotein 2.07 s 3.32 2.10 0.000 0.000 0.000
13 D-ribose 2.23 s 1.84 −1.56 0.000 0.000 0.000
14 Acetone 2.23 s 1.84 −1.56 0.000 0.000 0.000
15 Lipid,-CH 2-C = O 2.26 br 1.87 −1.18 0.000 0.000 0.000
16 Acetoacetate 2.28 s 1.34 −1.16 0.019 0.013 0.027
17 Acetoacetic acid 2.31 s 1.50 −1.30 0.000 0.000 0.000
18 Glutamate 2.356 m 2.65 1.29 0.000 0.000 0.000
  3.768 m 2.52 1.18 0.000 0.000 0.000
19 Succinate 2.41 s 2.66 1.01 0.000 0.000 0.000
20 Glutamine 2.45 m 2.24 1.02 0.000 0.000 0.000
21 Glutathione 2.56 m 2.41 1.51 0.000 0.000 0.000
  2.96 m 2.28 1.45 0.000 0.000 0.000
22 Methylamine 2.59 s 2.03 2.26 0.000 0.000 0.000
23 Aspartate 2.68 dd 1.38 1.54 0.000 0.000 0.000
  2.82 dd 1.62 1.56 0.000 0.000 0.000
24 Dimethylamine 2.732 s 1.43 1.02 0.040 0.045 0.045
25 Acetic acid 3.00 s 1.99 −1.09 0.000 0.000 0.119
26 Phosphocreatine 3.04 s 1.95 −1.08 0.000 0.000 0.000
  3.93 s 1.12 −1.08 0.000 0.000 0.000
27 Creatine 3.04 s 1.95 −1.08 0.000 0.000 0.000
  3.94 s 1.12 −1.08 0.000 0.000 0.000
28 Ceatinine 3.04 s 1.95 −1.08 0.000 0.000 0.000
  3.448 s 1.03 −1.00 0.004 0.017 0.007
29 Choline 3.2 s 1.33 −1.34 0.000 0.011 0.000
30 PC (phosphochline) 3.21 s 1.78 −1.38 0.000 0.000 0.000
31 Trimethylamine-N-oxide (TMAO) 3.27 s 1.67 1.71 0.000 0.000 0.000
32 myo-Inositol 3.54 dd 2.69 −1.68 0.000 0.000 0.000
  3.63 t 2.73 −1.42 0.000 0.000 0.000
  4.06 m 2.71 −1.49 0.000 0.000 0.000
33 α-Glucose 3.54 dd 2.69 −1.68 0.000 0.000 0.000
  5.23 d 2.98 −2.83 0.000 0.000 0.000
34 Glycine 3.57 s 1.89 −1.33 0.056 0.040 0.046
35 Glycerol 3.65 dd 2.27 −1.51 0.000 0.000 0.000
36 Dimethylglycine 3.71 s 2.90 −2.18 0.000 0.000 0.000
37 Lysine 3.77 m 2.52 1.18 0.000 0.000 0.000
38 Glycolate 3.93 s 1.12 −1.08 0.000 0.000 0.000
39 Serine 3.98 m 2.14 1.10 0.000 0.000 0.000
40 Uracil 5.8 d 2.16 4.89 0.000 0.000 0.000
  7.54 d 2.11 2.33 0.000 0.000 0.000
41 Fumarate 6.53 s 1.23 1.20 0.001 0.007 0.002
42 4-hydroxyphenylactate 6.88 d 2.40 1.51 0.000 0.000 0.000
  7.18 d 2.59 1.22 0.000 0.000 0.000
43 Tyrosine 6.9 d 2.40 1.53 0.000 0.000 0.000
  7.2 d 2.59 1.22 0.000 0.000 0.031
44 Trytophan 7.29 m 1.36 −1.39 0.000 0.000 0.000
45 Phenyacetylglutamine 7.42 m 2.55 1.11 0.000 0.000 0.000
46 Adenine 8.12 m 1.26 1.21 0.002 0.000 0.004
47 Hypoxanthine 8.18 s 1.48 −1.08 0.001 0.001 0.003
  8.21 s 1.48 −1.42 0.000 0.001 0.000
48 Formate 8.44 s 1.39 −1.04 0.009 0.009 0.015
  1. aMultiplicity: s singlet, d doublet, t triplet, q quartet, dd doublet of doublets, m multiplet, br broad; bVariable importance in the projection was obtained from OPLS-DA model with a threshold of 1.0. cFold change (FC) between gastric cancer patients and normal controls. Fold change with a positive value indicates a relatively higher concentration present in gastric cancer patients while a negative value means a relatively lower concentration as compared to the normal controls. d P-value obtained from Student’s t-test