Table 1.
Quantitative statistical data indicating the important metabolites that discriminate between TBM and non-TBM for both SA_Controls vs TBM and NL_Controls vs TBM cases with dominating metabolites lactate and glucose removed
| PLS | t test | Fold change | Validation | |
|---|---|---|---|---|
| (VIP value) | (p value) | (d-value) | (p value) | |
| SA_Controls vs TBM | ||||
| Choline (3.19) | 1.810 | <0.001 | 0.263 | <0.001 |
| Alanine (1.51) | 1.793 | <0.001 | 0.344 | <0.001 |
| Myo-inositol (3.285) | 1.708 | <0.001 | 1.605 | 0.007 |
| Creatinine (3.13) | 1.654 | <0.001 | 1.689 | <0.001 |
| Lysine (1.73) | 1.611 | <0.001 | 0.601 | <0.001 |
| Valine/isoleucine (1.01) | 1.580 | <0.001 | 0.409 | <0.001 |
| Valine (1.04) | 1.514 | <0.001 | 0.417 | <0.001 |
| Acetate (2.08) | 1.371 | <0.001 | 1.635 | 0.224 |
| Myo-inositol (4.05) | 1.338 | 0.001 | 1.478 | 0.366 |
| DMSO2 (3.14) | 1.110 | 0.005 | 1.809 | 0.072 |
| Formate (8.25) | 1.089 | 0.006 | 0.651 | <0.001 |
| Pyruvate (1.56) | 1.083 | 0.007 | 0.632 | 0.001 |
| Citrate (2.81) | 1.044 | 0.009 | 1.245 | 0.616 |
| Isoleucine/leucine (0.95) | 1.042 | 0.009 | 0.715 | <0.001 |
| Pyruvate (2.37) | 1.011 | 0.012 | 0.668 | 0.005 |
| Tyrosine (7.19) | 0.979 | 0.015 | 0.688 | <0.001 |
| 2-Oxoglutarate (2.68) | 0.977 | 0.015 | 0.511 | 0.007 |
| Phenylalanine/medication (7.42) | 0.947 | 0.019 | 0.666 | <0.001 |
| Citrate (2.84) | 0.944 | 0.019 | 1.224 | 0.838 |
| Threonine (1.34) | 0.895 | 0.027 | 0.727 | <0.001 |
| Creatinine (4.29) | 0.891 | 0.028 | 1.176 | 0.185 |
| Creatine (3.05) | 0.886 | 0.029 | 0.832 | <0.001 |
| Phenylalanine (7.39) | 0.790 | 0.053 | 0.681 | 0.010 |
| Creatine (4.10) | 0.751 | 0.067 | 1.230 | 0.500 |
| Glutamine (2.47) | 0.747 | 0.068 | 1.098 | 0.233 |
| Succinate (2.66) | 0.699 | 0.089 | 0.671 | 0.016 |
| Acetone (2.22) | 0.576 | 0.164 | 1.763 | 0.617 |
| Mannose (5.17) | 0.530 | 0.202 | 1.626 | 0.422 |
| Ethanol (3.64) | 0.516 | 0.214 | 1.145 | 0.877 |
| Tyrosine/medication (6.90) | 0.512 | 0.218 | 0.873 | 0.125 |
| Acetoacetate (2.30) | 0.421 | 0.312 | 0.951 | 0.178 |
| Citrate (2.97) | 0.367 | 0.380 | 1.062 | 0.327 |
| Glutamine/medication (2.16) | 0.287 | 0.492 | 1.049 | 0.090 |
| Ethanol (1.18) | 0.237 | 0.572 | 1.013 | 0.491 |
| Betaine/myo-inositol (3.27) | 0.202 | 0.630 | 0.949 | 0.002 |
| 3-Hydroxybutyrate (2.53) | 0.198 | 0.636 | 0.999 | 0.374 |
| 3-Hydroxyisovalerate/threonine (1.33) | 0.113 | 0.789 | 0.949 | 0.003 |
| Citrate (3.00) | 0.083 | 0.843 | 0.995 | 0.002 |
| Carnitine (3.22) | 0.031 | 0.940 | 0.952 | 0.026 |
| 3-Hydroxybutyrate (1.23) | 0.018 | 0.965 | 1.123 | 0.882 |
| NL_Controls vs TBM | ||||
| Alanine (1.51) | 1.986 | <0.001 | 0.299 | <0.001 |
| Valine (1.04) | 1.961 | <0.001 | 0.320 | <0.001 |
| Creatinine (3.13) | 1.938 | <0.001 | 1.860 | <0.001 |
| DMSO2 (3.14) | 1.851 | <0.001 | 3.132 | <0.001 |
| Myo-inositol (3.285) | 1.836 | <0.001 | 1.778 | <0.001 |
| Creatinine (4.29) | 1.557 | <0.001 | 1.705 | <0.001 |
| Myo-inositol (4.05) | 1.497 | <0.001 | 1.734 | 0.003 |
| Valine/isoleucine (1.01) | 1.477 | <0.001 | 0.449 | <0.001 |
| Lysine (1.73) | 1.441 | <0.001 | 0.592 | <0.001 |
| Ethanol (1.18) | 1.329 | 0.001 | 0.314 | 0.067 |
| Tyrosine/medication (6.90) | 1.274 | 0.002 | 0.620 | 0.002 |
| Phenylalanine/medication (7.42) | 1.092 | 0.009 | 0.698 | <0.001 |
| Tyrosine (7.19) | 1.085 | 0.009 | 0.726 | <0.001 |
| Phenylalanine (7.39) | 1.074 | 0.010 | 0.578 | 0.003 |
| Acetoacetate (2.30) | 0.825 | 0.051 | 1.130 | 0.164 |
| Choline (3.19) | 0.801 | 0.058 | 0.770 | 0.125 |
| Isoleucine/leucine (0.95) | 0.788 | 0.063 | 0.804 | 0.005 |
| Citrate (2.84) | 0.730 | 0.085 | 1.284 | 0.121 |
| Creatine (4.10) | 0.693 | 0.103 | 1.222 | 0.269 |
| Pyruvate (1.56) | 0.649 | 0.128 | 0.858 | 0.026 |
| Pyruvate (2.37) | 0.642 | 0.132 | 0.845 | 0.042 |
| Glutamine (2.47) | 0.638 | 0.134 | 1.131 | 0.428 |
| Mannose (5.17) | 0.569 | 0.183 | 4.641 | 0.075 |
| Creatine (3.05) | 0.540 | 0.207 | 0.907 | 0.295 |
| 3-Hydroxybutyrate (2.53) | 0.431 | 0.315 | 1.019 | 0.794 |
| Acetate (2.08) | 0.382 | 0.374 | 1.135 | 0.501 |
| Betaine/myo-inositol (3.27) | 0.348 | 0.418 | 1.104 | 0.353 |
| 3-Hydroxyisovalerate/threonine (1.33) | 0.330 | 0.442 | 1.179 | 0.715 |
| Ethanol (3.64) | 0.306 | 0.477 | 1.074 | 0.513 |
| Glutamine/medication (2.16) | 0.221 | 0.607 | 0.977 | 0.419 |
| Formate (8.25) | 0.209 | 0.627 | 0.967 | 0.440 |
| Carnitine (3.22) | 0.206 | 0.633 | 1.043 | 0.857 |
| Citrate (3.00) | 0.203 | 0.637 | 1.032 | 0.362 |
| Citrate (2.97) | 0.197 | 0.647 | 1.025 | 0.510 |
| Threonine (1.34) | 0.183 | 0.671 | 1.080 | 0.672 |
| Acetone (2.22) | 0.172 | 0.689 | 1.681 | 0.752 |
| Citrate (2.81) | 0.164 | 0.703 | 1.064 | 0.685 |
| 3-Hydroxybutyrate (1.23) | 0.149 | 0.730 | 1.364 | 0.722 |
| Succinate (2.66) | 0.133 | 0.758 | 1.103 | 0.640 |
| 2-Oxoglutarate (2.68) | 0.111 | 0.797 | 1.060 | 0.456 |
The chemical shift, in ppm, of each identified metabolite is given in brackets