Table 1.
Potential biomarkers identified in positive and negative ion mode.
| Metabolite | M/Z | Mode | Control vs. Model | Model vs. DBD | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| VIP_pred_OPLS-DA | VIP_PLS-DA | P value | Trend | VIP_pred_OPLS-DA | VIP_PLS-DA | P value | Trend | |||
| (−)-Trans-Carveol glucoside | 359.17146 | Neg | 2.198 | 2.19 | 0 | ↑ | 1.148 | 1.113 | 0.003 | ↓ |
| (±) 5-iPF2alpha-VI | 353.23344 | Neg | 1.026 | 1.012 | 0 | ↑ | 1.148 | 1.105 | 0 | ↓ |
| (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid | 281.17574 | Neg | 1.111 | 1.088 | 0.002 | ↑ | 1.138 | 1.117 | 0.002 | ↓ |
| (R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid | 222.04079 | Neg | 1.895 | 1.912 | 0 | ↑ | 1.057 | 1.004 | 0.035 | ↓ |
| (R)-Shinanolone | 234.11241 | Pos | 1.853 | 1.846 | 0 | ↑ | 1.183 | 1.169 | 0 | ↓ |
| 1,2-Dihydroxyheptadec-16-en-4-yl acetate | 311.25736 | Pos | 1.873 | 1.873 | 0 | ↑ | 1.227 | 1.219 | 0.018 | ↓ |
| 12-OPDA | 293.21091 | Pos | 1.158 | 1.156 | 0 | ↑ | 1.022 | 0.984 | 0.001 | ↓ |
| 19-Oxotestosterone | 366.20633 | Pos | 1.385 | 1.376 | 0 | ↑ | 1.243 | 1.193 | 0.004 | ↓ |
| 2,3-Dinor-6-keto-prostaglandin F1 a | 387.203 | Neg | 2.151 | 2.146 | 0 | ↑ | 1.165 | 1.148 | 0.005 | ↓ |
| 2,5-Dihydroxycinnamic acid methyl ester | 433.1147 | Neg | 1.122 | 1.128 | 0.022 | ↑ | 1.258 | 1.15 | 0.034 | ↓ |
| 25-Hydroxyvitamin D3-26,23-lactol | 429.30109 | Neg | 1.083 | 1.066 | 0.003 | ↑ | 1.359 | 1.277 | 0.006 | ↓ |
| 2-Formaminobenzoylacetate | 208.06044 | Pos | 1.711 | 1.694 | 0 | ↑ | 1.237 | 1.185 | 0 | ↓ |
| 2-Hydroxyquinoline | 291.11279 | Pos | 2.964 | 2.957 | 0 | ↑ | 1.164 | 1.086 | 0.002 | ↓ |
| 3,4-Dimethyl-5-propyl-2-furanheptanoic acid | 303.1351 | Neg | 1.157 | 1.134 | 0.004 | ↑ | 1.406 | 1.443 | 0.001 | ↓ |
| 4-OH-Retinal | 345.20964 | Neg | 1.148 | 1.137 | 0 | ↑ | 1.385 | 1.336 | 0 | ↓ |
| 5-Androstene-3b,16b,17a-triol | 351.19107 | Pos | 1.23 | 1.223 | 0.029 | ↑ | 1.718 | 1.742 | 0.004 | ↓ |
| 5-bromo-3-pheny Salicylic Acid | 290.96831 | Neg | 1.115 | 1.118 | 0.01 | ↑ | 1.524 | 1.421 | 0.01 | ↓ |
| 5-Cis Carbaprostacyclin | 349.23862 | Neg | 1.901 | 1.882 | 0 | ↑ | 1.61 | 1.57 | 0 | ↓ |
| 9,12-Octadecadiynoic Acid | 277.21611 | Pos | 1.125 | 1.127 | 0.002 | ↑ | 1.201 | 1.185 | 0.011 | ↓ |
| 9-OxoODE | 295.22665 | Pos | 1.079 | 1.083 | 0.002 | ↑ | 1.163 | 1.15 | 0.013 | ↓ |
| Alpha-CEHC | 277.14382 | Neg | 1.578 | 1.561 | 0 | ↑ | 1.33 | 1.306 | 0.001 | ↓ |
| Auxin b | 347.16155 | Neg | 1.444 | 1.427 | 0.002 | ↑ | 1.309 | 1.327 | 0.004 | ↓ |
| Blumenol C glucoside | 386.22806 | Pos | 1.361 | 1.364 | 0 | ↑ | 1.12 | 1.12 | 0.005 | ↓ |
| C75 | 253.1444 | Neg | 1.148 | 1.132 | 0.001 | ↑ | 1.147 | 1.141 | 0.002 | ↓ |
| Carnosic acid | 331.19159 | Neg | 1.518 | 1.497 | 0 | ↑ | 1.104 | 1.088 | 0.005 | ↓ |
| Cryptomeridiol 11-rhamnoside | 385.25995 | Neg | 1.834 | 1.822 | 0 | ↑ | 1.535 | 1.494 | 0 | ↓ |
| Cucurbic acid | 257.13953 | Neg | 1.31 | 1.307 | 0.003 | ↑ | 1.108 | 1.059 | 0.033 | ↓ |
| Cyclo (Leu-Phe) | 259.14512 | Neg | 1.578 | 1.551 | 0.002 | ↑ | 1.375 | 1.428 | 0.004 | ↓ |
| DG (15:0/18:4(6Z,9Z,12Z,15Z)/0:0) | 573.45286 | Neg | 1.029 | 1.031 | 0.008 | ↑ | 1.352 | 1.335 | 0.006 | ↓ |
| Falcarinolone | 303.16021 | Neg | 2.352 | 2.341 | 0 | ↑ | 1.333 | 1.307 | 0 | ↓ |
| Methyl 9,10-epoxy-12,15-octadecadienoate | 309.24231 | Pos | 1.509 | 1.512 | 0.001 | ↑ | 1.339 | 1.339 | 0.021 | ↓ |
| MG (18:2(9Z,12Z)/0:0/0:0)[rac] | 355.28423 | Pos | 2.051 | 2.043 | 0.001 | ↑ | 1.536 | 1.556 | 0.026 | ↓ |
| N1,N12-Diacetylspermine | 287.24419 | Pos | 2.137 | 2.115 | 0.002 | ↑ | 1.767 | 1.682 | 0.038 | ↓ |
| Niazirin | 324.10918 | Neg | 1.014 | 1.012 | 0.004 | ↑ | 1.204 | 1.141 | 0.003 | ↓ |
| Nomega-Acetylhistamine | 154.09744 | Pos | 1.598 | 1.613 | 0.008 | ↑ | 2.156 | 2.146 | 0.004 | ↓ |
| O-Demethylfonsecin | 297.04044 | Neg | 2.322 | 2.318 | 0 | ↑ | 1.4 | 1.372 | 0 | ↓ |
| Physagulin B | 583.18265 | Neg | 1.376 | 1.377 | 0.007 | ↑ | 1.468 | 1.465 | 0.014 | ↓ |
| Polyethylene, oxidized | 243.12366 | Neg | 1.055 | 1.049 | 0 | ↑ | 1.186 | 1.143 | 0 | ↓ |
| Pyroglutamylvaline | 273.10932 | Neg | 1.169 | 1.161 | 0.008 | ↑ | 1.047 | 1.016 | 0.033 | ↓ |
| Quadrone | 249.14842 | Pos | 1.178 | 1.17 | 0 | ↑ | 1.128 | 1.115 | 0 | ↓ |
| Sterebin E | 371.27908 | Pos | 2.228 | 2.225 | 0 | ↑ | 1.561 | 1.57 | 0.017 | ↓ |
| (−)-Epicatechin sulfate | 184.01223 | Neg | 1.078 | 1.087 | 0.006 | ↓ | 2.924 | 2.969 | 0 | ↑ |
| (±)-Enterolactone | 297.11309 | Neg | 1.872 | 1.875 | 0 | ↓ | 1.382 | 1.389 | 0 | ↑ |
| 12 Alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid | 435.27537 | Neg | 1.082 | 1.096 | 0.011 | ↓ | 1.187 | 1.31 | 0.011 | ↑ |
| 13-HDoHE | 337.25237 | Pos | 1.075 | 1.089 | 0.027 | ↓ | 1.592 | 1.672 | 0.01 | ↑ |
| 17-beta-Estradiol-3-glucuronide | 429.19507 | Neg | 1.783 | 1.766 | 0.002 | ↓ | 2.032 | 2.024 | 0 | ↑ |
| 2’-Hydroxyenterolactone | 335.08707 | Neg | 1.764 | 1.767 | 0 | ↓ | 1.211 | 1.23 | 0 | ↑ |
| 4-(1-hydroxy-3-phenylprop-2-en-1-yl)-5-methoxy-2,6-dimethylbenzene-1,3-diol | 299.12885 | Neg | 1.014 | 1.011 | 0.023 | ↓ | 1.626 | 1.631 | 0 | ↑ |
| 6,7-dihydro-12-epi-LTB4 | 356.27892 | Pos | 2.101 | 2.095 | 0 | ↓ | 1.279 | 1.258 | 0.001 | ↑ |
| Arachidonyl carnitine | 549.37614 | Pos | 1.877 | 1.875 | 0 | ↓ | 3.891 | 3.921 | 0 | ↑ |
| Cholic acid glucuronide | 565.30007 | Neg | 1.94 | 1.922 | 0.006 | ↓ | 2.08 | 2.055 | 0 | ↑ |
| CL (8:0/10:0/18:0/18:2(9Z,11Z)) | 605.39623 | Pos | 1.584 | 1.586 | 0.005 | ↓ | 1.859 | 1.935 | 0.014 | ↑ |
| Enterodiol | 301.1446 | Neg | 1.084 | 1.09 | 0.007 | ↓ | 1.615 | 1.598 | 0 | ↑ |
| FA (18:1(OH3)) | 329.23343 | Neg | 1.221 | 1.219 | 0 | ↓ | 1.427 | 1.393 | 0 | ↑ |
| Gibberellin A88 | 329.13976 | Neg | 1.808 | 1.811 | 0 | ↓ | 1.428 | 1.442 | 0 | ↑ |
| Imidazoleacetic acid ribotide | 337.04225 | Neg | 1.063 | 1.075 | 0.006 | ↓ | 2.46 | 2.497 | 0 | ↑ |
| Methylnorlichexanthone | 271.0614 | Neg | 1.296 | 1.318 | 0.017 | ↓ | 1.928 | 2.016 | 0.006 | ↑ |
| Oxindole | 134.06007 | Pos | 1.368 | 1.365 | 0 | ↓ | 1.024 | 1.1 | 0.04 | ↑ |
| Polyporusterone B | 499.30306 | Pos | 1.193 | 1.203 | 0 | ↓ | 1.718 | 1.734 | 0 | ↑ |
| Pregnan-20-one, 17-(acetyloxy)-3-hydroxy-6-methyl-, (3b,5b,6a)- | 391.28405 | Pos | 1.455 | 1.449 | 0.007 | ↓ | 1.768 | 1.866 | 0.007 | ↑ |
| P-Tolyl Sulfate | 187.00692 | Neg | 1.68 | 1.645 | 0.009 | ↓ | 1.489 | 1.412 | 0.029 | ↑ |
| Valyl-phenylalanine | 299.11919 | Neg | 1.981 | 1.986 | 0 | ↓ | 1.462 | 1.498 | 0 | ↑ |