Table 2.
The OPLS‐DA correlation coefficient (concentration change) of significantly different metabolites between patients with MetS and control participants
| Metabolites | Chemical shift (ppm) | Correlation coefficients |
|---|---|---|
| 1‐Methylhistidine | 7.07(s),7.81(s) | 0.960 ↑ |
| 3‐Hydroxybuyarate | 1.20(d),2.31(dd),2.41(dd),4.16(m) | 0.904 ↑ |
| Acetate | 1.92(s) | 0.803 ↑ |
| Acetoacetate | 2.28(s) | 0.392 ↑ |
| Acetone | 2.23(s) | 0.642 ↑ |
| Alanine | 1.48(d) | 0.621 ↑ |
| Choline | 3.20(s) | — |
| Citrate | 2.53(d),2.68(d) | 0.798 ↑ |
| Creatine | 3.04(s),3.93(s) | — |
| Dimethylamine | 2.72(s) | — |
| Ethanol | 1.19(t) | 0.821 ↑ |
| Ethanolamine | 3.15(t) | 0.862 ↑ |
| Formate | 8.46(s), | — |
| Glutamate | 2.08(m),2.12(m),2.35(m) | 0.782 ↑ |
| Glutamate and glutamine | 3.78(t) | 0.791 ↑ |
| Glutamine | 2.14(m),2.45(m) | 0.587 ↑ |
| Glycerophosphorylcholine | 3.23(s) | ‐0.463 ↓ |
| Glycerol | 3.58(m),3.66(dd),3.79(m) | 0.843 ↑ |
| Glycine | 3.56(s) | ‐0.649 ↓ |
| Hypoxanthine | 8.19(s),8.21(s) | — |
| Isobutyrate | 1.09(d) | — |
| Isoleucine | 0.94(t),1.01(d) | 0.472 ↑ |
| LDL, CH3–(CH2)n‐ | 0.85(br),1.28(br) | 0.914 ↑ |
| Leucine | 0.96(t) | ‐0.410 ↓ |
| Lipid, –CH2‐C = O | 2.24(br) | 0.864 ↑ |
| Lipid, –CH = CH– | 5.31(br) | 0.563 ↑ |
| Lipid, –CH2‐CH = CH– | 2.02(br) | 0.904 ↑ |
| Lipid, c | 2.78(br) | — |
| Lysine | 1.73(m),1.91(m),3.03(t),3.76(t) | 0.889 ↑ |
| Lysine | 1.73(m),1.91(m),3.03(t),3.76(t) | 0.843 ↑ |
| Malonate | 3.11(s) | 0.852 ↑ |
| Methanol | 3.36(s) | 0.816 ↑ |
| Methionine | 2.14(s),2.65(t) | 0.635 ↑ |
| myo‐Inositol | 3.28(t),3.56(dd),3.61(m),4.06(t) | — |
| N,N‐Dimethylglycine | 2.93(s) | 0.467 ↑ |
| N‐Acetylglycoprotein | 2.04(s) | — |
| Phenylalanine | 7.33(d),7.37(t),7.42(m) | 0.820 ↑ |
| Phosphocholine | 3.21(s） | 0.576 ↑ |
| Pyruvate | 2.37(s) | 0.773 ↑ |
| Sarcosine | 2.73(s) | — |
| Threonine | 4.25(m) | — |
| Trimethylamine N‐oxide | 3.27(s) | 0.752 ↑ |
| Tyrosine | 6.90(d),7.19(d) | 0.896 ↑ |
| Valine | 0.99(d),1.04(d) | — |
| VLDL, CH3‐(CH2)n‐ | 0.88(br) | 0.916 ↑ |
| VLDL, ‐CH2‐CH2‐C = O | 1.58(br) | 0.761 ↑ |
| α‐Glucose | 3.42(t),3.54(dd), 3.72(t),3.84(m) | 0.796 ↑ |
| β‐Glucose | 3.41(t),3.46(dd),3.49(t),3.73(dd),3.90(dd) | 0.829 ↑ |
The cutoff value for each contrast was set at 0.361; the symbol “—” indicates a correlation coefficient < 0.361.
Multiplicity: br, broad resonance; d, doublet; dd, doublet of doublets; q, quartet; m, multiple; s, singlet; t, triplet.
LDL, low‐density lipoprotein; MetS, metabolic syndrome; OPLS‐DA, orthogonal partial least squares discriminant analysis; VLDL, very low‐density lipoprotein.