Table 2.
The identified discriminatory metabolites from the well-validated OPLS-DA model.
| Discriminatory metabolites | Chemical shift of contributing spectral ‘bins’ (VIP score, VIP rank) | Fold change in SPMS relative to RRMS |
|---|---|---|
| Mobile –CH3 HDL/LDL |
0.80….0.82 ppm (2.15, 8) 0.82….0.84 ppm (3.10, 5) 0.84….0.86 ppm (4.29, 1) 0.86….0.88 ppm (2.52, 6) |
0.83 |
| 3-Hydroxybutyrate | 1.20….1.22 ppm (2.07, 10) | 0.84 |
| Mobile (–CH2–)n LDL |
1.22….1.24 ppm (3.24, 4) 1.24….1.26 ppm (3.46, 3) |
0.84 |
| Mobile (–CH2–)n Chylomicron/VLDL | 1.26….1.28 ppm (2.12, 9) | 0.92 |
| NAC1/=CH–CH2–CH2– | 2.04….2.06 ppm (1.48, 12) | 1.07 |
| Mobile –N(CH3)3/free Choline |
3.20….3.22 ppm (2.38, 7) 3.22….3.24 ppm (3.69, 2) |
0.86 |
| Glucose | 3.88….3.90 ppm (1.50, 11) | 1.07 |
HDL high density lipoprotein, LDL low density lipoprotein, NAC N-acetyl-cysteine, OPLS-DA orthogonal partial-least square discriminant analysis, RRMS relapsing–remitting MS, SPMS secondary progressive MS, VIP variable importance in projection, VLDL very low density lipoprotein.