Table 2.
Detailed information on significantly changed metabolites between HC and PPMS patients (A and B cohorts).
| Proposed metabolite | Proposed formula | m/z | Mass error (ppm) | p-value A | p-value B | Log2 FC A | Log2 FC B | VIP comp1 A | VIP comp1 B | VIP comp2 A | VIP comp2 B | KEGG ID | Class | Validation level |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Citrulline | C6H13N3O3 | 175.09587 | 1.05 | 0.137 0.156 | 0.034 0.052 | -0.15 | -0.20 | 1.22 | 1.56 | 1.13 | 1.32 | C00327 | Carboxylic acids and derivatives | 1 |
| Creatinine | C4H7N3O | 113.05889 | -0.19 | 0.001 0.02 | 0.011 0.04 | -0.21 | -0.11 | 2.6 | 1.85 | 2.37 | 1.47 | C00791 | Azoline | 1 |
| (L)-tryptophan | C11H12N2O2 | 204.0902 | 1.58 | 0.148 0.156 | 0.004 0.023 | -0.09 | -0.22 | 1.18 | 2.08 | 1.08 | 1.64 | C00078 | Indoles and derivatives | 1 |
| LysoPE(18:1) | C23H46NO7P | 479.30081 | -0.79 | 0.028 0.083 | 0.044 0.055 | -0.55 | -0.38 | 1.74 | 1.49 | 1.65 | 1.21 | / | Glycerophospho ethanolamine | 3 |
| LysoPE(18:2) | C23H44NO7P | 477.28562 | 0.18 | 0.029 0.083 | 0.011 0.04 | -0.55 | -0.45 | 1.74 | 1.84 | 1.66 | 1.48 | / | Glycerophospho ethanolamine | 3 |
| LysoPE(22:4) | C27H48NO7P | 529.31598 | -1.62 | 0.161 0.161 | 0.031 0.052 | -0.40 | -0.40 | 1.15 | 1.58 | 1.05 | 1.39 | / | Glycerophospho ethanolamine | 3 |
| LysoPC(P-16:0) | C24H50NO6P | 479.33765 | 0.15 | 0.133 0.156 | 0.033 0.052 | -0.20 | -0.25 | 1.2 | 1.49 | 1.19 | 1.34 | C04230 | Glycerophos phocholine | 3 |
| LysoPC(P-18:0) | C26H54NO6P | 507.3682 | -1.34 | 0.142 0.156 | 0.044 0.055 | -0.23 | -0.26 | 1.34 | 1.58 | 1.15 | 1.29 | C04230 | Glycerophos phocholine | 3 |
| LysoPC(P-18:1) | C26H52NO6P | 505.35284 | -0.77 | 0.099 0.156 | 0.032 0.052 | -0.25 | -0.25 | 1.27 | 1.82 | 1.26 | 1.26 | C04230 | Glycerophos phocholine | 3 |
| PC(44:12) | C52H80NO8P | 877.56643 | 4.87 | 0.118 0.156 | 0.012 0.04 | -0.25 | -0.24 | 1.18 | 1.71 | 1.17 | 1.44 | C00157 | Glycerophos phocholine | 3 |
| LysoPC(20:1) | C28H56NO7P | 549.3787 | -1.34 | 0.147 0.156 | 0.019 0.048 | -0.26 | -0.37 | 1.43 | 1.75 | 1.14 | 1.38 | C04230 | Glycerophos phocholine | 3 |
| LysoPC(20:0) | C28H58NO7P | 551.39427 | -1.48 | 0.079 0.156 | 0.017 0.048 | -0.31 | -0.34 | 1.24 | 1.57 | 1.34 | 1.42 | C04230 | Glycerophos phocholine | 3 |
| PE(36:5) | C41H72NO8P | 737.49806 | -2.03 | 0.066 0.156 | 0.08 0.094 | -0.30 | -0.29 | 1.5 | 1.3 | 1.4 | 1.03 | C00350 | Glycerophospho ethanolamine | 3 |
| PC(35:5) | C43H76NO8P | 765.53003 | -1.08 | 0.082 0.156 | 0.106 0.111 | -0.24 | -0.54 | 1.41 | 1.21 | 1.3 | 1.08 | C00157 | Glycerophos phocholine | 3 |
| PC(18:1/18:1) | C44H84NO8P | 785.59391 | 0.57 | 0.026 0.083 | 0.088 0.098 | -0.12 | -0.07 | 1.77 | 1.27 | 1.62 | 1.11 | C00157 | Glycerophos phocholine | 3 |
| PC(18:0/18:3) | C44H82NO8P | 783.57697 | -1.07 | 0.139 0.156 | 0.027 0.052 | -0.07 | -0.08 | 1.21 | 1.62 | 1.24 | 1.35 | C00157 | Glycerophos phocholine | 3 |
| Tiglylcarnitine | C12H21NO4 | 243.14724 | 0.73 | 0.018 0.083 | 0.003 0.027 | -0.40 | -0.46 | 1.87 | 2.15 | 1.81 | 1.77 | / | Fatty Acyl | 3 |
| 2(R)-HOT | C18H30O3 | 294.22165 | 7.31 | 0.013 0.083 | 0.001 0.02 | -0.13 | -0.17 | 1.98 | 2.32 | 1.8 | 1.94 | C16342 | Lineolic acids and derivatives | 3 |
| GPC(14:0) | C46H78NO7P | 787.54959 | -2.53 | 0.003 0.03 | 0.12 0.12 | -0.26 | -0.10 | 2.25 | 1.16 | 2.06 | 1.06 | / | Glycerophos phocholine | 3 |
| Gamma- Linolenic acid | C18H30O2 | 278.22449 | -0.32 | 0.127 0.156 | 0.041 0.055 | -0.36 | -0.39 | 1.25 | 1.51 | 1.16 | 1.19 | C06426 | Lineolic acids and derivatives | 2 |
Overlapping significant ions detected between HC and PPMS patients. Proposed metabolite: Proposed metabolite for each ion. Proposed formula: Formulas obtained using m/z data with IDEOM. m/z: mass/charge ratio corrected for the mass of one proton. Mass error (ppm): [(m/z(observed) -m/z(theoretical)] × 1E + 6. Log2 fold change (FC): relative abundance of mean of corresponding ion in PPMS patients compared to the mean of HC. oxp-value: Value for unpaired Welch’s oxt-test, first oxp-value is unadjusted, second oxp-value adjusted for multiple testing (FDR). Metabolites with oxp-value < 0.05 are highlighted in bold.