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Cancer Epidemiol Biomarkers Prev. 2015 Nov;24(11):1716-23. doi: 10.1158/1055-9965.EPI-15-0427. Epub 2015 Aug 17.
Investigation of metabolomic blood biomarkers for detection of adenocarcinoma lung cancer.
Fahrmann JF, Kim K, DeFelice BC, Taylor SL, Gandara DR, Yoneda KY, Cooke DT, Fiehn O, Kelly K, Miyamoto S.
Analytical methods | |||||
|---|---|---|---|---|---|
| Comparative study | #1 | #2 | #3 | #4 | |
| Chromatography | GC | GC | GC | GC | |
| Ion source | EI | EI | EI | EI | |
| Positive/Negative mode | – | – | – | – | |
| Mass analyzer | TOF | TOF | TOF | TOF | |
| Identification level | – | – | – | – | |
Sample information | |||||
|---|---|---|---|---|---|
| Comparative study | #1 | #2 | #3 | #4 | |
| Country | US | US | US | US | |
| Specimen | serum | serum | plasma | plasma | |
| Marker function | diagnosis | diagnosis | diagnosis | diagnosis | |
| Participants(Case) | Cancer type | adenocarcinoma | adenocarcinoma | adenocarcinoma | adenocarcinoma |
| Stage | I, II, III, IV | I, II, III, IV | I, II, III, IV | I, II, III, IV | |
| Number | 49 | 43 | 52 | 43 | |
| Gender (M,F) | 17, 32 | 21, 22 | 17, 35 | 21, 22 | |
| Mean age (range) (M,F) | 65.9 ± 9.87 | 67.3 ± 10.10 | 65.9 ± 9.66 | 67.3 ± 10.10 | |
| Smoking status | – | – | – | – | |
| Participants(Control) | Type | healthy | healthy | healthy | healthy |
| Number | 31.0 | 43.0 | 31.0 | 43.0 | |
| Gender (M,F) | 11, 20 | 21, 22 | 11, 20 | 21, 22 | |
| Mean age (range) (M,F) | 64.1 ± 8.97 | 65.9 ± 8.05 | 64.1 ± 8.97 | 65.9 ± 8.05 | |
| Smoking status | – | – | – | – | |
Data processing and metabolite identification | |
|---|---|
| Data processing software | – |
| Database search | UC Davis Metabolomics BinBase database |
Statistics and concentration information | |
|---|---|
| Differential analysis method | regress (by the covariates: age, gender and smoking history [packs per year]), permutation test |
| Classification method | random forest |
| Survival analysis method | – |
Metabolites identified in the paper
| Metabolite | Comparative study | Author-emphasized biomarkers | Mean concentration (case) | Mean concentration (control) | Fold change (case/control) | P-value | FDR | VIP |
|---|---|---|---|---|---|---|---|---|
| fumaric acid | – | – | 260 ± 103 | 259 ± 123 | 1 | 0.998 | 1 | – |
| arachidic acid | – | – | 1850 ± 651 | 1897 ± 801 | 0.98 | 0.997 | 0.997 | – |
| pipecolic acid | – | – | 999 ± 988 | 1076 ± 1199 | 0.93 | 0.991 | 0.991 | – |
| inulobiose | – | – | 382 ± 663 | 272 ± 164 | 1.41 | 0.988 | 0.991 | – |
| 2-deoxytetronic acid | – | – | 185 ± 89 | 175 ± 67 | 1.06 | 0.987 | 0.991 | – |
| proline | – | – | 73197 ± 42989 | 72058 ± 34188 | 1.016 | 0.984 | 0.993 | – |
| allantoic acid | – | – | 74 ± 34 | 75 ± 35 | 1 | 0.983 | 0.989 | – |
| tyrosine | – | – | 30089 ± 7247 | 29876 ± 7133 | 1.007 | 0.979 | 0.993 | – |
| isoleucine | – | – | 28327 ± 11452 | 27809 ± 8433 | 1.02 | 0.971 | 0.985 | – |
| 2-deoxytetronic acid | – | – | 1291 ± 745 | 1180 ± 452 | 1.094 | 0.97 | 0.992 | – |
| cyano-l-alanine | – | – | 107 ± 84 | 107 ± 91 | 1.01 | 0.969 | 0.985 | – |
| malonic acid | – | – | 4031 ± 9788 | 3164 ± 4678 | 1.27 | 0.967 | 0.982 | – |
| uric acid | – | – | 16800 ± 9460 | 16469 ± 11660 | 1.02 | 0.963 | 0.982 | – |
| arabitol | – | – | 156 ± 141 | 147 ± 64 | 1.06 | 0.962 | 0.985 | – |
| behenic acid | – | – | 175 ± 70 | 178 ± 75 | 0.984 | 0.961 | 0.99 | – |
| cholesterol | – | – | 42629 ± 23502 | 45116 ± 26006 | 0.95 | 0.961 | 0.982 | – |
| trans-4-hydroxyproline | – | – | 942 ± 901 | 915 ± 533 | 1.029 | 0.961 | 0.99 | – |
| parabanic acid | – | – | 336 ± 97 | 332 ± 102 | 1.011 | 0.958 | 0.99 | – |
| paracetamol | – | – | 337 ± 684 | 322 ± 721 | 1.049 | 0.958 | 0.99 | – |
| hippuric acid | – | – | 9219 ± 7597 | 9261 ± 7425 | 1 | 0.957 | 0.982 | – |
| maleimide | – | – | 1200 ± 536 | 1116 ± 483 | 1.08 | 0.954 | 0.982 | – |
| 2-deoxytetronic acid | – | – | 762 ± 395 | 711 ± 310 | 1.07 | 0.953 | 0.974 | – |
| 3-aminoisobutyric acid | – | – | 909 ± 3528 | 391 ± 206 | 2.33 | 0.953 | 0.974 | – |
| levoglucosan | – | – | 463 ± 466 | 471 ± 488 | 0.983 | 0.952 | 0.99 | – |
| 2-ketoisocaproic acid | – | – | 3629 ± 1120 | 3587 ± 1005 | 1.01 | 0.951 | 0.985 | – |
| hydroxylamine | – | – | 2009 ± 744 | 2074 ± 898 | 0.97 | 0.951 | 0.982 | – |
| lactamide | – | – | 317 ± 154 | 299 ± 135 | 1.06 | 0.945 | 0.98 | – |
| benzylalcohol | – | – | 918 ± 794 | 787 ± 433 | 1.17 | 0.942 | 0.985 | – |
| beta-sitosterol | – | – | 116 ± 71 | 117 ± 60 | 1 | 0.942 | 0.98 | – |
| gamma-tocopherol | – | – | 332 ± 235 | 393 ± 383 | 0.85 | 0.941 | 0.985 | – |
| N-methylalanine | – | – | 8514 ± 3093 | 8728 ± 4253 | 0.98 | 0.941 | 0.98 | – |
| beta-glycerolphosphate | – | – | 87 ± 34 | 87 ± 28 | 1 | 0.94 | 0.974 | – |
| rhamnose | – | – | 753 ± 325 | 728 ± 276 | 1.04 | 0.939 | 0.974 | – |
| phenylalanine | – | – | 7223 ± 1694 | 7220 ± 1722 | 1 | 0.936 | 0.974 | – |
| rhamnose | – | – | 1324 ± 635 | 1277 ± 476 | 1.036 | 0.934 | 0.987 | – |
| glycine | – | – | 107881 ± 39598 | 106446 ± 35463 | 1.013 | 0.932 | 0.987 | – |
| 2,3-dihydroxybutanoic acid | – | – | 128 ± 116 | 120 ± 62 | 1.066 | 0.93 | 0.987 | – |
| methionine | – | – | 2525 ± 828 | 2551 ± 786 | 0.99 | 0.923 | 0.972 | – |
| behenic acid | – | – | 224 ± 115 | 229 ± 117 | 0.98 | 0.919 | 0.976 | – |
| phenylethylamine | – | – | 480 ± 212 | 476 ± 225 | 1.01 | 0.916 | 0.969 | – |
| 2-hydroxyglutaric acid | – | – | 342 ± 108 | 351 ± 165 | 0.98 | 0.915 | 0.961 | – |
| 2,3,5-trihydroxypyrazine | – | – | 70 ± 29 | 69 ± 25 | 1.02 | 0.912 | 0.969 | – |
| leucine | – | – | 51087 ± 12154 | 51041 ± 11967 | 1 | 0.91 | 0.969 | – |
| serine | – | – | 15995 ± 5588 | 15703 ± 4964 | 1.02 | 0.908 | 0.973 | – |
| linoleic acid | – | – | 927 ± 409 | 958 ± 498 | 0.97 | 0.905 | 0.961 | – |
| 5-hydroxynorvaline | – | – | 232 ± 173 | 228 ± 143 | 1.02 | 0.902 | 0.97 | – |
| myo-inositol | – | – | 4523 ± 3090 | 4172 ± 1539 | 1.08 | 0.902 | 0.961 | – |
| octadecanol | – | – | 153 ± 78 | 148 ± 65 | 1.04 | 0.902 | 0.97 | – |
| dodecanol | – | – | 265 ± 112 | 257 ± 92 | 1.03 | 0.894 | 0.97 | – |
| glucuronic acid | – | – | 766 ± 1434 | 583 ± 390 | 1.31 | 0.894 | 0.96 | – |
| deoxythreittol | – | – | 1822 ± 4291 | 1185 ± 445 | 1.54 | 0.893 | 0.97 | – |
| isoleucine | – | – | 30167 ± 10618 | 29872 ± 8161 | 1.01 | 0.893 | 0.96 | – |
| malic acid | – | – | 163 ± 51 | 194 ± 258 | 0.84 | 0.888 | 0.958 | – |
| tocopherol alpha | – | – | 1513 ± 1113 | 1351 ± 921 | 1.12 | 0.885 | 0.959 | – |
| tryptophan | – | – | 30367 ± 8595 | 30696 ± 10252 | 0.989 | 0.883 | 0.96 | – |
| uridine | – | – | 111 ± 30 | 114 ± 37 | 0.97 | 0.879 | 0.952 | – |
| sorbitol | – | – | 534 ± 324 | 542 ± 303 | 0.98 | 0.878 | 0.953 | – |
| benzylalcohol | – | – | 29160 ± 2742 | 29305 ± 2695 | 1 | 0.875 | 0.951 | – |
| linolenic acid | – | – | 1233 ± 1039 | 1022 ± 828 | 1.21 | 0.873 | 0.952 | – |
| myristic acid | – | – | 1063 ± 548 | 1005 ± 287 | 1.058 | 0.872 | 0.953 | – |
| cholesterol | – | – | 53193 ± 12343 | 54802 ± 13674 | 0.97 | 0.87 | 0.951 | – |
| valine | – | – | 41243 ± 15012 | 42586 ± 15433 | 0.97 | 0.864 | 0.951 | – |
| pelargonic acid | – | – | 4021 ± 852 | 4085 ± 1024 | 0.984 | 0.862 | 0.949 | – |
| inulobiose | – | – | 326 ± 449 | 257 ± 154 | 1.265 | 0.861 | 0.949 | – |
| cysteine-glycine | – | – | 267 ± 98 | 261 ± 80 | 1.021 | 0.858 | 0.949 | – |
| N-acetylglutamate | – | – | 350 ± 123 | 347 ± 142 | 1.011 | 0.858 | 0.949 | – |
| xylitol | – | – | 419 ± 834 | 311 ± 273 | 1.35 | 0.856 | 0.949 | – |
| glycine | – | – | 78558 ± 20494 | 78169 ± 23916 | 1.01 | 0.855 | 0.949 | – |
| 1-monopalmitin | – | – | 117 ± 89 | 111 ± 39 | 1.05 | 0.854 | 0.949 | – |
| maleimide | – | – | 411 ± 170 | 413 ± 205 | 1 | 0.853 | 0.949 | – |
| succinic acid | – | – | 331 ± 112 | 319 ± 102 | 1.04 | 0.851 | 0.943 | – |
| 2-deoxyerythritol | – | – | 615 ± 846 | 455 ± 316 | 1.35 | 0.85 | 0.943 | – |
| dihydro-3-coumaric acid | – | – | 558 ± 257 | 556 ± 205 | 1.004 | 0.849 | 0.949 | – |
| aconitic acid | – | – | 93 ± 69 | 95 ± 58 | 0.97 | 0.848 | 0.943 | – |
| 3-phosphoglycerate | – | V | 101 ± 64 | 141 ± 171 | 0.72 | 0.846 | 0.947 | – |
| stearic acid | – | – | 81336 ± 27041 | 84265 ± 30211 | 0.97 | 0.845 | 0.943 | – |
| glycolic acid | – | – | 639 ± 167 | 672 ± 219 | 0.95 | 0.838 | 0.945 | – |
| erythritol | – | – | 974 ± 1350 | 666 ± 249 | 1.463 | 0.833 | 0.937 | – |
| leucine | – | – | 23305 ± 10251 | 23383 ± 10222 | 1 | 0.832 | 0.941 | – |
| azelaic acid | – | – | 520 ± 365 | 616 ± 1226 | 0.843 | 0.828 | 0.935 | – |
| lysine | – | – | 31100 ± 7470 | 30788 ± 6037 | 1.01 | 0.826 | 0.935 | – |
| levoglucosan | – | – | 521 ± 693 | 444 ± 511 | 1.17 | 0.824 | 0.926 | – |
| ethanolamine | – | – | 1708 ± 1527 | 1555 ± 1348 | 1.1 | 0.822 | 0.936 | – |
| serine | – | – | 5390 ± 2704 | 5470 ± 2457 | 0.99 | 0.822 | 0.937 | – |
| 5-methoxytryptamine | – | – | 245 ± 145 | 255 ± 171 | 0.96 | 0.814 | 0.935 | – |
| inosine 5'-monophosphate | – | – | 65 ± 26 | 65 ± 19 | 1 | 0.805 | 0.92 | – |
| tyrosine | – | – | 16909 ± 5152 | 16995 ± 5330 | 1 | 0.802 | 0.928 | – |
| alanine | – | – | 124011 ± 34021 | 124422 ± 35741 | 1 | 0.795 | 0.91 | – |
| isocitric acid | – | – | 270 ± 97 | 273 ± 93 | 0.989 | 0.789 | 0.935 | – |
| threitol | – | – | 321 ± 249 | 316 ± 148 | 1.014 | 0.789 | 0.935 | – |
| 1-monopalmitin | – | – | 148 ± 136 | 138 ± 55 | 1.07 | 0.782 | 0.898 | – |
| malonic acid | – | – | 3252 ± 8447 | 2194 ± 3300 | 1.48 | 0.782 | 0.904 | – |
| galactonic acid | – | – | 244 ± 181 | 241 ± 143 | 1.01 | 0.779 | 0.898 | – |
| tagatose | – | – | 440 ± 249 | 443 ± 185 | 0.99 | 0.777 | 0.904 | – |
| 2,3,5-trihydroxypyrazine | – | – | 53 ± 13 | 55 ± 16 | 0.971 | 0.775 | 0.935 | – |
| 4-hydroxyproline | – | – | 3246 ± 1249 | 3082 ± 969 | 1.05 | 0.775 | 0.898 | – |
| citric acid | – | – | 10139 ± 3026 | 10425 ± 3452 | 0.973 | 0.775 | 0.935 | – |
| pipecolic acid | – | – | 296 ± 242 | 316 ± 301 | 0.94 | 0.775 | 0.904 | – |
| sucrose | – | – | 303 ± 862 | 190 ± 217 | 1.6 | 0.775 | 0.898 | – |
| alanine | – | – | 155793 ± 36291 | 161536 ± 43045 | 0.96 | 0.769 | 0.898 | – |
| 1-monopalmitin | – | – | 141 ± 54 | 143 ± 44 | 0.983 | 0.768 | 0.935 | – |
| quinic acid | – | – | 576 ± 516 | 629 ± 561 | 0.92 | 0.768 | 0.904 | – |
| 5-aminovaleric acid lactame | – | – | 264 ± 254 | 227 ± 177 | 1.16 | 0.766 | 0.904 | – |
| gluconic acid | – | – | 254 ± 366 | 220 ± 74 | 1.155 | 0.766 | 0.935 | – |
| isocitric acid | – | – | 358 ± 123 | 348 ± 116 | 1.03 | 0.766 | 0.904 | – |
| isothreonic acid | – | – | 604 ± 803 | 525 ± 146 | 1.15 | 0.761 | 0.904 | – |
| dihydro-3-coumaric acid | – | – | 644 ± 612 | 686 ± 733 | 0.94 | 0.759 | 0.904 | – |
| alpha ketoglutaric acid | – | – | 233 ± 184 | 212 ± 94 | 1.1 | 0.758 | 0.898 | – |
| cysteine-glycine | – | – | 235 ± 156 | 236 ± 146 | 1 | 0.758 | 0.904 | – |
| inulobiose | – | – | 192 ± 160 | 274 ± 731 | 0.7 | 0.757 | 0.9 | – |
| 2-aminoadipic acid | – | – | 92 ± 52 | 98 ± 50 | 0.94 | 0.755 | 0.898 | – |
| histidine | – | – | 6119 ± 3068 | 5707 ± 2562 | 1.072 | 0.753 | 0.932 | – |
| citric acid | – | – | 16366 ± 5484 | 16040 ± 3981 | 1.02 | 0.748 | 0.904 | – |
| capric acid | – | – | 1159 ± 464 | 1117 ± 383 | 1.04 | 0.747 | 0.904 | – |
| galactose-6-phosphate | – | – | 58 ± 23 | 61 ± 24 | 0.95 | 0.743 | 0.904 | – |
| hydroxylamine | – | – | 522 ± 168 | 529 ± 150 | 0.99 | 0.742 | 0.894 | – |
| uridine | – | – | 117 ± 56 | 109 ± 44 | 1.08 | 0.733 | 0.879 | – |
| naproxen | – | – | 4609 ± 14971 | 7221 ± 19691 | 0.64 | 0.729 | 0.899 | – |
| uridine | – | – | 110 ± 57 | 108 ± 46 | 1.019 | 0.729 | 0.926 | – |
| 2-deoxyerythritol | – | – | 499 ± 609 | 414 ± 328 | 1.21 | 0.725 | 0.899 | – |
| histidine | – | – | 9588 ± 3206 | 9696 ± 3829 | 0.99 | 0.721 | 0.869 | – |
| glutaric acid | – | – | 118 ± 102 | 100 ± 36 | 1.18 | 0.715 | 0.895 | – |
| stearic acid | – | – | 66390 ± 14748 | 65904 ± 19652 | 1.01 | 0.711 | 0.869 | – |
| methylhexadecanoic acid | – | – | 1691 ± 431 | 1776 ± 720 | 0.95 | 0.71 | 0.861 | – |
| methanolphosphate | – | – | 302 ± 166 | 281 ± 165 | 1.08 | 0.709 | 0.861 | – |
| adenosine-5-phosphate | – | – | 356 ± 1439 | 104 ± 156 | 3.41 | 0.707 | 0.861 | – |
| conduritol-beta-epoxide | – | – | 974 ± 2242 | 676 ± 654 | 1.44 | 0.706 | 0.911 | – |
| uridine | – | – | 138 ± 54 | 144 ± 55 | 0.96 | 0.699 | 0.886 | – |
| acetophenone | – | – | 963 ± 914 | 916 ± 755 | 1.05 | 0.697 | 0.886 | – |
| levoglucosan | – | – | 280 ± 254 | 276 ± 276 | 1.02 | 0.694 | 0.859 | – |
| pipecolic acid | – | – | 378 ± 472 | 569 ± 902 | 0.664 | 0.693 | 0.905 | – |
| glucuronic acid | – | – | 764 ± 1740 | 487 ± 406 | 1.57 | 0.683 | 0.879 | – |
| xylitol | – | – | 526 ± 1092 | 350 ± 287 | 1.5 | 0.683 | 0.854 | – |
| 5-aminovaleric acid lactame | – | – | 268 ± 267 | 204 ± 150 | 1.32 | 0.682 | 0.854 | – |
| paracetamol | – | – | 213 ± 485 | 175 ± 370 | 1.22 | 0.677 | 0.847 | – |
| pyruvic acid | – | – | 4043 ± 1575 | 3580 ± 1341 | 1.13 | 0.677 | 0.878 | – |
| trans-4-hydroxyproline | – | – | 605 ± 490 | 576 ± 379 | 1.05 | 0.674 | 0.847 | – |
| leucine | – | – | 39853 ± 14977 | 38360 ± 11275 | 1.04 | 0.673 | 0.878 | – |
| acetophenone | – | – | 709 ± 188 | 714 ± 175 | 0.99 | 0.672 | 0.847 | – |
| gluconic acid | – | – | 215 ± 151 | 199 ± 61 | 1.08 | 0.672 | 0.878 | – |
| glycerol-3-galactoside | – | – | 376 ± 347 | 365 ± 252 | 1.03 | 0.672 | 0.878 | – |
| hydroxylamine | – | – | 1120 ± 439 | 1132 ± 399 | 0.99 | 0.668 | 0.896 | – |
| arabinose | – | – | 216 ± 146 | 200 ± 63 | 1.08 | 0.666 | 0.847 | – |
| methylhexadecanoic acid | – | – | 1072 ± 263 | 1055 ± 282 | 1.02 | 0.666 | 0.847 | – |
| myo-inositol | – | – | 6844 ± 6424 | 5806 ± 2145 | 1.18 | 0.665 | 0.878 | – |
| N-methylalanine | – | – | 3907 ± 2086 | 3846 ± 2154 | 1.02 | 0.664 | 0.847 | – |
| sucrose | – | – | 278 ± 1027 | 193 ± 226 | 1.44 | 0.664 | 0.878 | – |
| cysteine | – | – | 1378 ± 604 | 1406 ± 533 | 0.98 | 0.663 | 0.894 | – |
| saccharic acid | – | – | 125 ± 140 | 126 ± 115 | 0.99 | 0.66 | 0.878 | – |
| adipic acid | – | – | 260 ± 55 | 292 ± 202 | 0.89 | 0.657 | 0.846 | – |
| fucose | – | – | 714 ± 462 | 699 ± 500 | 1.02 | 0.653 | 0.826 | – |
| inulobiose | – | – | 379 ± 639 | 267 ± 162 | 1.42 | 0.651 | 0.878 | – |
| adipic acid | – | – | 296 ± 111 | 329 ± 198 | 0.9 | 0.649 | 0.824 | – |
| oleic acid | – | – | 4121 ± 2227 | 4224 ± 2850 | 0.976 | 0.649 | 0.892 | – |
| 2-ketoisocaproic acid | – | – | 3305 ± 1151 | 3421 ± 1210 | 0.97 | 0.647 | 0.824 | – |
| 3-aminoisobutyric acid | – | – | 358 ± 217 | 355 ± 220 | 1.01 | 0.642 | 0.822 | – |
| 1,5-anhydroglucitol | – | – | 10848 ± 5435 | 11979 ± 5203 | 0.91 | 0.64 | 0.874 | – |
| glycerol | – | – | 15690 ± 6558 | 16511 ± 7616 | 0.95 | 0.639 | 0.892 | – |
| rhamnose | – | – | 1051 ± 582 | 1025 ± 350 | 1.03 | 0.639 | 0.821 | – |
| 1,5-anhydroglucitol | – | – | 11324 ± 4806 | 13410 ± 5674 | 0.84 | 0.635 | 0.819 | – |
| methanolphosphate | – | – | 294 ± 142 | 302 ± 212 | 0.98 | 0.634 | 0.872 | – |
| gamma-tocopherol | – | – | 489 ± 867 | 412 ± 321 | 1.19 | 0.63 | 0.814 | – |
| naproxen | – | – | 5404 ± 16325 | 7352 ± 20502 | 0.74 | 0.628 | 0.814 | – |
| levoglucosan | – | – | 498 ± 608 | 499 ± 542 | 1 | 0.616 | 0.807 | – |
| galactonic acid | – | – | 238 ± 173 | 231 ± 103 | 1.03 | 0.615 | 0.858 | – |
| rhamnose | – | – | 1009 ± 599 | 873 ± 298 | 1.16 | 0.612 | 0.858 | – |
| galactose-6-phosphate | – | – | 64 ± 29 | 67 ± 25 | 0.95 | 0.61 | 0.804 | – |
| erythritol | – | – | 629 ± 886 | 407 ± 156 | 1.55 | 0.609 | 0.813 | – |
| 4-hydroxyphenylacetic acid | – | – | 112 ± 188 | 82 ± 26 | 1.36 | 0.608 | 0.803 | – |
| urea | – | – | 184523 ± 42921 | 179532 ± 40525 | 1.03 | 0.606 | 0.813 | – |
| lathosterol | – | – | 68 ± 28 | 63 ± 21 | 1.08 | 0.601 | 0.856 | – |
| behenic acid | – | – | 338 ± 215 | 289 ± 138 | 1.17 | 0.6 | 0.795 | – |
| myo-inositol | – | – | 7313 ± 5422 | 6813 ± 2243 | 1.07 | 0.599 | 0.795 | – |
| sucrose | – | – | 854 ± 4667 | 228 ± 364 | 3.749 | 0.595 | 0.862 | – |
| adipic acid | – | – | 478 ± 418 | 485 ± 328 | 0.99 | 0.594 | 0.851 | – |
| glycolic acid | – | – | 507 ± 187 | 516 ± 169 | 0.98 | 0.587 | 0.789 | – |
| lathosterol | – | – | 73 ± 31 | 77 ± 29 | 0.95 | 0.583 | 0.787 | – |
| mannitol | – | – | 9313 ± 14442 | 7955 ± 5567 | 1.171 | 0.583 | 0.857 | – |
| phenylethylamine | – | – | 572 ± 270 | 661 ± 520 | 0.865 | 0.581 | 0.857 | – |
| tagatose | – | – | 453 ± 210 | 496 ± 203 | 0.91 | 0.577 | 0.783 | – |
| 4-hydroxyproline | – | – | 3633 ± 1328 | 3517 ± 1388 | 1.033 | 0.575 | 0.853 | – |
| kynurenine | – | – | 169 ± 66 | 183 ± 130 | 0.926 | 0.574 | 0.853 | – |
| glycerol-3-galactoside | – | – | 499 ± 166 | 489 ± 155 | 1.02 | 0.573 | 0.788 | – |
| 2-hydroxyvaleric acid | – | – | 3860 ± 17791 | 1049 ± 498 | 3.678 | 0.565 | 0.852 | – |
| cysteine | – | – | 1230 ± 597 | 1507 ± 1050 | 0.82 | 0.563 | 0.834 | – |
| caprylic acid | – | – | 656 ± 202 | 682 ± 213 | 0.96 | 0.562 | 0.834 | – |
| 2-hydroxyvaleric acid | – | – | 1816 ± 4592 | 1707 ± 5024 | 1.06 | 0.557 | 0.833 | – |
| lauric acid | – | – | 4754 ± 4626 | 4000 ± 3120 | 1.19 | 0.545 | 0.752 | – |
| palmitic acid | – | – | 21042 ± 4790 | 20768 ± 5476 | 1.013 | 0.545 | 0.834 | – |
| xylitol | – | – | 230 ± 111 | 263 ± 195 | 0.871 | 0.544 | 0.834 | – |
| ornithine | – | – | 30212 ± 8962 | 28440 ± 8545 | 1.06 | 0.537 | 0.75 | – |
| levanbiose | – | – | 119 ± 222 | 89 ± 46 | 1.35 | 0.535 | 0.813 | – |
| quinic acid | – | – | 606 ± 550 | 724 ± 638 | 0.84 | 0.532 | 0.747 | – |
| saccharic acid | – | – | 89 ± 72 | 89 ± 59 | 1 | 0.531 | 0.762 | – |
| beta-alanine | – | – | 246 ± 182 | 212 ± 136 | 1.16 | 0.525 | 0.806 | – |
| glyceric acid | – | – | 1508 ± 536 | 1448 ± 577 | 1.04 | 0.525 | 0.806 | – |
| N-acetylglucosamine | – | – | 2861 ± 2350 | 2457 ± 1135 | 1.164 | 0.52 | 0.81 | – |
| saccharic acid | – | – | 284 ± 1015 | 118 ± 45 | 2.41 | 0.517 | 0.81 | – |
| isothreonic acid | – | – | 640 ± 716 | 592 ± 162 | 1.08 | 0.514 | 0.744 | – |
| ornithine | – | – | 20025 ± 7215 | 19100 ± 8864 | 1.05 | 0.514 | 0.799 | – |
| threonine | – | – | 10933 ± 3275 | 10687 ± 4073 | 1.02 | 0.511 | 0.74 | – |
| creatinine | – | – | 9388 ± 8914 | 9072 ± 4845 | 1.04 | 0.51 | 0.743 | – |
| fumaric acid | – | – | 316 ± 117 | 328 ± 126 | 0.96 | 0.51 | 0.743 | – |
| benzylalcohol | – | – | 1787 ± 2001 | 1719 ± 1443 | 1.04 | 0.509 | 0.743 | – |
| N-methylalanine | – | – | 8152 ± 3810 | 7687 ± 3958 | 1.06 | 0.505 | 0.789 | – |
| tryptophan | – | V | 14276 ± 4817 | 15614 ± 6000 | 0.91 | 0.505 | 0.74 | – |
| succinic acid | – | – | 258 ± 101 | 244 ± 94 | 1.06 | 0.503 | 0.74 | – |
| linoleic acid | – | – | 1813 ± 769 | 2011 ± 906 | 0.902 | 0.5 | 0.788 | – |
| heptadecanoic acid | – | – | 477 ± 287 | 527 ± 368 | 0.91 | 0.497 | 0.788 | – |
| lauric acid | – | – | 4479 ± 3495 | 3871 ± 2659 | 1.16 | 0.497 | 0.788 | – |
| methionine | – | – | 2119 ± 776 | 2249 ± 687 | 0.94 | 0.494 | 0.788 | – |
| alanine | – | – | 157690 ± 42761 | 152525 ± 48794 | 1.034 | 0.492 | 0.785 | – |
| palmitic acid | – | – | 12542 ± 3137 | 12210 ± 3605 | 1.03 | 0.491 | 0.726 | – |
| beta-alanine | – | – | 404 ± 327 | 340 ± 228 | 1.19 | 0.49 | 0.738 | – |
| benzoic acid | – | – | 2365 ± 1461 | 2335 ± 352 | 1.013 | 0.488 | 0.781 | – |
| shikimic acid | – | – | 1350 ± 644 | 1489 ± 1222 | 0.906 | 0.488 | 0.781 | – |
| fucose | – | – | 597 ± 335 | 584 ± 406 | 1.02 | 0.487 | 0.781 | – |
| pyrophosphate | – | – | 846 ± 536 | 768 ± 438 | 1.1 | 0.484 | 0.737 | – |
| p-cresol | – | – | 878 ± 747 | 877 ± 480 | 1 | 0.483 | 0.781 | – |
| tyrosine | – | – | 29959 ± 9662 | 30597 ± 7295 | 0.98 | 0.483 | 0.737 | – |
| arabitol | – | – | 151 ± 124 | 133 ± 63 | 1.137 | 0.477 | 0.77 | – |
| dihydro-3-coumaric acid | – | – | 840 ± 894 | 933 ± 968 | 0.9 | 0.476 | 0.735 | – |
| phenylalanine | – | – | 11037 ± 3071 | 10522 ± 2657 | 1.05 | 0.476 | 0.775 | – |
| threitol | – | – | 333 ± 305 | 341 ± 198 | 0.98 | 0.472 | 0.775 | – |
| acetophenone | – | – | 832 ± 392 | 904 ± 448 | 0.92 | 0.47 | 0.735 | – |
| phenylethylamine | – | – | 344 ± 257 | 323 ± 171 | 1.07 | 0.47 | 0.775 | – |
| 3-aminoisobutyric acid | – | – | 1662 ± 6037 | 670 ± 359 | 2.48 | 0.467 | 0.77 | – |
| 4-hydroxyproline | – | – | 2588 ± 1065 | 2217 ± 708 | 1.17 | 0.466 | 0.774 | – |
| 4-hydroxyproline | – | – | 1899 ± 686 | 1952 ± 540 | 0.97 | 0.464 | 0.697 | – |
| 2,3,5-trihydroxypyrazine | – | – | 44 ± 18 | 39 ± 15 | 1.12 | 0.463 | 0.697 | – |
| alanine | – | – | 67220 ± 21747 | 73742 ± 30099 | 0.91 | 0.46 | 0.695 | – |
| shikimic acid | – | – | 1810 ± 1357 | 1562 ± 949 | 1.16 | 0.46 | 0.733 | – |
| guanosine | – | – | 77 ± 33 | 79 ± 28 | 0.97 | 0.458 | 0.731 | – |
| indole-3-acetate | – | – | 320 ± 147 | 353 ± 222 | 0.91 | 0.457 | 0.695 | – |
| maleimide | – | – | 254 ± 313 | 242 ± 117 | 1.05 | 0.457 | 0.695 | – |
| lignoceric acid | – | – | 338 ± 145 | 395 ± 237 | 0.855 | 0.455 | 0.764 | – |
| methionine sulfoxide | – | – | 758 ± 380 | 679 ± 285 | 1.12 | 0.454 | 0.773 | – |
| N-acetylmannosamine | – | – | 138 ± 51 | 157 ± 81 | 0.88 | 0.451 | 0.773 | – |
| cysteine | – | – | 1659 ± 783 | 1843 ± 970 | 0.9 | 0.45 | 0.725 | – |
| deoxythreittol | – | – | 1262 ± 744 | 1251 ± 516 | 1.01 | 0.446 | 0.723 | – |
| 2,3-dihydroxybutanoic acid | – | – | 134 ± 53 | 123 ± 44 | 1.08 | 0.445 | 0.773 | – |
| glutamine | – | – | 46959 ± 14628 | 50007 ± 13515 | 0.94 | 0.44 | 0.721 | – |
| methionine | – | – | 2083 ± 1003 | 1888 ± 614 | 1.103 | 0.44 | 0.749 | – |
| lyxose | – | – | 124 ± 107 | 140 ± 109 | 0.89 | 0.438 | 0.773 | – |
| capric acid | – | – | 777 ± 159 | 752 ± 100 | 1.03 | 0.437 | 0.684 | – |
| indole-3-acetate | – | – | 789 ± 521 | 753 ± 315 | 1.05 | 0.426 | 0.768 | – |
| pimelic acid | – | – | 311 ± 220 | 271 ± 304 | 1.148 | 0.426 | 0.735 | – |
| threonine | – | – | 17242 ± 5001 | 18424 ± 4934 | 0.94 | 0.426 | 0.768 | – |
| oxoproline | – | – | 44799 ± 14621 | 46504 ± 12210 | 0.96 | 0.425 | 0.672 | – |
| 2,3,5-trihydroxypyrazine | – | – | 75 ± 34 | 68 ± 24 | 1.12 | 0.423 | 0.768 | – |
| ribose | – | – | 45 ± 16 | 54 ± 25 | 0.82 | 0.423 | 0.671 | – |
| quinic acid | – | – | 2194 ± 10681 | 887 ± 867 | 2.475 | 0.421 | 0.731 | – |
| creatinine | – | – | 2902 ± 3199 | 2820 ± 1106 | 1.03 | 0.419 | 0.669 | – |
| kynurenine | – | – | 105 ± 37 | 96 ± 36 | 1.09 | 0.419 | 0.669 | – |
| aminomalonic acid | – | – | 1251 ± 451 | 1178 ± 519 | 1.06 | 0.415 | 0.768 | – |
| beta-mannosylglycerate | – | – | 1934 ± 1112 | 2115 ± 1300 | 0.91 | 0.412 | 0.669 | – |
| fucose | – | – | 595 ± 254 | 592 ± 103 | 1.004 | 0.41 | 0.72 | – |
| glutaric acid | – | – | 184 ± 102 | 206 ± 195 | 0.89 | 0.404 | 0.713 | – |
| butane-2,3-diol | – | – | 1374 ± 3896 | 930 ± 2746 | 1.48 | 0.399 | 0.755 | – |
| 1-monostearin | – | – | 86 ± 74 | 89 ± 51 | 0.97 | 0.398 | 0.674 | – |
| trans-4-hydroxyproline | – | – | 749 ± 422 | 857 ± 539 | 0.88 | 0.398 | 0.755 | – |
| threitol | – | – | 197 ± 121 | 206 ± 92 | 0.96 | 0.396 | 0.663 | – |
| conduritol-beta-epoxide | – | – | 418 ± 416 | 320 ± 263 | 1.31 | 0.395 | 0.752 | – |
| threonine | – | – | 20202 ± 6052 | 21308 ± 5443 | 0.95 | 0.388 | 0.672 | – |
| oxoproline | – | – | 80594 ± 21724 | 83104 ± 16481 | 0.97 | 0.386 | 0.694 | – |
| citrulline | – | – | 892 ± 388 | 999 ± 671 | 0.89 | 0.38 | 0.672 | – |
| 2,3-dihydroxybutanoic acid | – | – | 84 ± 38 | 77 ± 32 | 1.09 | 0.379 | 0.65 | – |
| conduritol-beta-epoxide | – | – | 368 ± 295 | 431 ± 385 | 0.85 | 0.375 | 0.65 | – |
| heptadecanoic acid | – | – | 420 ± 266 | 501 ± 372 | 0.84 | 0.374 | 0.671 | – |
| urea | – | – | 227827 ± 68929 | 252052 ± 81218 | 0.904 | 0.369 | 0.674 | – |
| isocitric acid | – | – | 523 ± 252 | 456 ± 113 | 1.15 | 0.366 | 0.735 | – |
| cyano-l-alanine | – | – | 112 ± 109 | 130 ± 104 | 0.87 | 0.363 | 0.66 | – |
| myristic acid | – | – | 681 ± 266 | 632 ± 191 | 1.08 | 0.363 | 0.633 | – |
| 3-aminoisobutyric acid | – | – | 480 ± 283 | 435 ± 272 | 1.11 | 0.362 | 0.735 | – |
| N-acetylglucosamine | – | – | 911626 ± 100591 | 935027 ± 104807 | 0.98 | 0.362 | 0.633 | – |
| butane-2,3-diol | – | – | 3118 ± 9791 | 1272 ± 3586 | 2.45 | 0.36 | 0.658 | – |
| hydroxylamine | – | – | 1205 ± 468 | 1103 ± 449 | 1.09 | 0.36 | 0.735 | – |
| N-acetylglycine | – | – | 202 ± 139 | 171 ± 120 | 1.18 | 0.359 | 0.735 | – |
| stigmasterol | – | – | 79 ± 32 | 70 ± 24 | 1.12 | 0.358 | 0.735 | – |
| cysteine | – | – | 714 ± 337 | 790 ± 398 | 0.9 | 0.356 | 0.633 | – |
| erythritol | – | – | 821 ± 588 | 4300 ± 13917 | 0.19 | 0.356 | 0.657 | – |
| glycerol | – | – | 9952 ± 4971 | 10999 ± 7000 | 0.91 | 0.355 | 0.633 | – |
| stearic acid | – | – | 83240 ± 24992 | 78344 ± 30191 | 1.06 | 0.355 | 0.735 | – |
| tocopherol alpha | – | – | 1617 ± 1265 | 1430 ± 1238 | 1.13 | 0.353 | 0.734 | – |
| arachidic acid | – | – | 1029 ± 388 | 1137 ± 411 | 0.91 | 0.348 | 0.656 | – |
| N-acetylglycine | – | – | 91 ± 48 | 100 ± 53 | 0.91 | 0.348 | 0.633 | – |
| 1-monostearin | – | – | 88 ± 25 | 106 ± 85 | 0.83 | 0.347 | 0.633 | – |
| glyoxalurea | – | – | 431 ± 250 | 327 ± 137 | 1.32 | 0.347 | 0.656 | – |
| shikimic acid | – | – | 437 ± 914 | 622 ± 1121 | 0.7 | 0.345 | 0.734 | – |
| uric acid | – | – | 12328 ± 4479 | 14129 ± 5890 | 0.87 | 0.342 | 0.63 | – |
| adenosine-5-phosphate | – | – | 92 ± 68 | 112 ± 137 | 0.818 | 0.339 | 0.64 | – |
| behenic acid | – | – | 99 ± 51 | 119 ± 68 | 0.83 | 0.339 | 0.627 | – |
| threonic acid | – | – | 1994 ± 1279 | 2371 ± 1581 | 0.84 | 0.339 | 0.652 | – |
| trihydroxypyrazine | – | – | 67 ± 28 | 75 ± 36 | 0.9 | 0.339 | 0.652 | – |
| urea | – | – | 200181 ± 90481 | 162301 ± 91842 | 1.23 | 0.337 | 0.652 | – |
| N-acetylglutamate | – | – | 369 ± 160 | 378 ± 120 | 0.98 | 0.334 | 0.652 | – |
| capric acid | – | – | 1459 ± 335 | 1399 ± 301 | 1.043 | 0.332 | 0.633 | – |
| 2-hydroxyvaleric acid | – | – | 958 ± 607 | 943 ± 285 | 1.02 | 0.33 | 0.652 | – |
| kynurenine | – | – | 230 ± 500 | 160 ± 61 | 1.44 | 0.329 | 0.718 | – |
| methionine sulfoxide | – | – | 825 ± 483 | 917 ± 451 | 0.9 | 0.327 | 0.652 | – |
| pseudo uridine | – | – | 1396 ± 1140 | 1182 ± 333 | 1.18 | 0.326 | 0.714 | – |
| pseudo uridine | – | – | 1268 ± 763 | 1099 ± 319 | 1.15 | 0.32 | 0.649 | – |
| 2-hydroxyvaleric acid | – | – | 2242 ± 10229 | 594 ± 285 | 3.77 | 0.319 | 0.598 | – |
| deoxytetronic acid | – | – | 1193 ± 1268 | 973 ± 654 | 1.23 | 0.311 | 0.695 | – |
| levanbiose | – | – | 175 ± 101 | 185 ± 81 | 0.95 | 0.309 | 0.639 | – |
| arabinose | – | – | 283 ± 165 | 238 ± 74 | 1.19 | 0.307 | 0.69 | – |
| indole-3-acetate | – | – | 535 ± 312 | 610 ± 440 | 0.877 | 0.307 | 0.608 | – |
| xylitol | – | – | 140 ± 73 | 207 ± 250 | 0.68 | 0.306 | 0.582 | – |
| 2-aminoadipic acid | – | – | 94 ± 40 | 83 ± 32 | 1.14 | 0.305 | 0.69 | – |
| aconitic acid | – | – | 148 ± 119 | 152 ± 60 | 0.97 | 0.304 | 0.69 | – |
| uric acid | – | – | 21988 ± 8539 | 24912 ± 10565 | 0.883 | 0.302 | 0.603 | – |
| parabanic acid | – | – | 352 ± 187 | 303 ± 122 | 1.16 | 0.301 | 0.582 | – |
| xylose | – | – | 549 ± 386 | 637 ± 573 | 0.86 | 0.301 | 0.582 | – |
| paracetamol | – | – | 1296 ± 3528 | 335 ± 729 | 3.86 | 0.3 | 0.622 | – |
| lignoceric acid | – | – | 281 ± 190 | 284 ± 434 | 0.99 | 0.298 | 0.582 | – |
| threonine | – | – | 20409 ± 6577 | 19400 ± 7726 | 1.052 | 0.298 | 0.599 | – |
| beta-alanine | – | – | 102 ± 61 | 111 ± 61 | 0.92 | 0.297 | 0.582 | – |
| glyceric acid | – | – | 2148 ± 1046 | 2531 ± 1361 | 0.85 | 0.297 | 0.621 | – |
| N-acetylglycine | – | – | 138 ± 76 | 154 ± 92 | 0.899 | 0.296 | 0.599 | – |
| pelargonic acid | – | – | 2202 ± 441 | 2271 ± 360 | 0.97 | 0.296 | 0.582 | – |
| 2-hydroxybutanoic acid | – | – | 16636 ± 8787 | 14667 ± 9574 | 1.13 | 0.295 | 0.621 | – |
| nicotinic acid | – | – | 67 ± 17 | 71 ± 15 | 0.949 | 0.294 | 0.599 | – |
| conduritol-beta-epoxide | – | – | 533 ± 544 | 382 ± 309 | 1.39 | 0.293 | 0.621 | – |
| hypoxanthine | – | – | 483 ± 401 | 367 ± 213 | 1.32 | 0.292 | 0.682 | – |
| phenylethylamine | – | – | 245 ± 117 | 305 ± 254 | 0.8 | 0.291 | 0.582 | – |
| N-acetylglycine | – | – | 213 ± 197 | 167 ± 108 | 1.27 | 0.289 | 0.621 | – |
| 1-monoolein | – | – | 426 ± 463 | 321 ± 298 | 1.33 | 0.286 | 0.577 | – |
| glycerol | – | – | 17099 ± 11268 | 13854 ± 5198 | 1.23 | 0.286 | 0.672 | – |
| methylhexadecanoic acid | – | – | 1796 ± 363 | 1742 ± 386 | 1.031 | 0.285 | 0.591 | – |
| azelaic acid | – | – | 53 ± 15 | 49 ± 16 | 1.09 | 0.284 | 0.576 | – |
| isoleucine | – | – | 17198 ± 5653 | 16053 ± 5131 | 1.07 | 0.284 | 0.576 | – |
| oleic acid | – | – | 2557 ± 1453 | 2335 ± 1796 | 1.1 | 0.277 | 0.573 | – |
| lyxose | – | – | 151 ± 121 | 229 ± 282 | 0.66 | 0.276 | 0.604 | – |
| arabitol | – | – | 169 ± 124 | 170 ± 55 | 1 | 0.275 | 0.604 | – |
| 2-ketoisocaproic acid | – | – | 2042 ± 664 | 1939 ± 701 | 1.05 | 0.274 | 0.572 | – |
| capric acid | – | – | 1254 ± 535 | 1279 ± 443 | 0.98 | 0.272 | 0.604 | – |
| beta-glycerolphosphate | – | – | 157 ± 77 | 168 ± 56 | 0.938 | 0.27 | 0.572 | – |
| tryptophan | – | – | 30547 ± 10083 | 33738 ± 10507 | 0.91 | 0.269 | 0.6 | – |
| arachidonic acid | – | – | 566 ± 249 | 489 ± 160 | 1.16 | 0.268 | 0.653 | – |
| pimelic acid | – | – | 96 ± 101 | 68 ± 36 | 1.42 | 0.266 | 0.56 | – |
| proline | – | – | 72125 ± 22812 | 78639 ± 25158 | 0.92 | 0.266 | 0.598 | – |
| N-methylalanine | – | – | 7718 ± 3597 | 7000 ± 3120 | 1.103 | 0.263 | 0.568 | – |
| tocopherol alpha | – | – | 1960 ± 789 | 2105 ± 921 | 0.93 | 0.259 | 0.554 | – |
| myristic acid | – | – | 1239 ± 535 | 1070 ± 403 | 1.16 | 0.257 | 0.586 | – |
| threonic acid | – | – | 1000 ± 624 | 1211 ± 686 | 0.83 | 0.257 | 0.631 | – |
| proline | – | – | 28677 ± 16592 | 33022 ± 17528 | 0.87 | 0.256 | 0.553 | – |
| taurine | – | – | 1764 ± 1082 | 1551 ± 1381 | 1.14 | 0.256 | 0.631 | – |
| arachidic acid | – | – | 1827 ± 600 | 2176 ± 1065 | 0.84 | 0.252 | 0.627 | – |
| 5-methoxytryptamine | – | – | 347 ± 245 | 370 ± 193 | 0.94 | 0.25 | 0.58 | – |
| arabinose | – | – | 266 ± 109 | 242 ± 97 | 1.1 | 0.248 | 0.579 | – |
| maleimide | – | – | 1923 ± 540 | 1804 ± 592 | 1.066 | 0.248 | 0.548 | – |
| octadecanol | – | – | 161 ± 67 | 175 ± 62 | 0.92 | 0.246 | 0.577 | – |
| succinic acid | – | – | 561 ± 177 | 601 ± 159 | 0.934 | 0.245 | 0.543 | – |
| 4-hydroxyphenylacetic acid | – | – | 101 ± 172 | 63 ± 25 | 1.6 | 0.244 | 0.619 | – |
| lactic acid | – | – | 100812 ± 51390 | 81896 ± 35638 | 1.23 | 0.244 | 0.574 | – |
| deoxytetronic acid | – | – | 1522 ± 1866 | 1086 ± 599 | 1.4 | 0.243 | 0.574 | – |
| fructose | – | – | 1574 ± 1571 | 3463 ± 6621 | 0.46 | 0.242 | 0.618 | – |
| methylhexadecanoic acid | – | – | 1462 ± 407 | 1340 ± 422 | 1.09 | 0.242 | 0.618 | – |
| benzylalcohol | – | – | 46184 ± 6170 | 47738 ± 5585 | 0.967 | 0.234 | 0.524 | – |
| methanolphosphate | – | – | 471 ± 213 | 507 ± 172 | 0.929 | 0.233 | 0.524 | – |
| myristic acid | – | – | 1162 ± 532 | 977 ± 393 | 1.19 | 0.229 | 0.6 | – |
| stearic acid | – | – | 102270 ± 19645 | 98052 ± 20695 | 1.043 | 0.229 | 0.524 | – |
| valine | – | – | 84670 ± 27049 | 78685 ± 25425 | 1.076 | 0.229 | 0.524 | – |
| alpha ketoglutaric acid | – | – | 82 ± 45 | 70 ± 26 | 1.168 | 0.228 | 0.524 | – |
| pyrophosphate | – | – | 774 ± 262 | 852 ± 341 | 0.908 | 0.227 | 0.524 | – |
| lignoceric acid | – | – | 322 ± 286 | 264 ± 179 | 1.22 | 0.225 | 0.549 | – |
| asparagine | – | – | 2140 ± 885 | 2458 ± 1033 | 0.87 | 0.222 | 0.589 | – |
| paracetamol | – | – | 901 ± 2421 | 285 ± 741 | 3.16 | 0.222 | 0.589 | – |
| valine | – | – | 76204 ± 21657 | 81099 ± 18314 | 0.94 | 0.219 | 0.589 | – |
| 2-hydroxybutanoic acid | – | – | 12996 ± 7017 | 11486 ± 8094 | 1.13 | 0.217 | 0.589 | – |
| indole-3-acetate | – | – | 587 ± 901 | 632 ± 558 | 0.93 | 0.216 | 0.487 | – |
| salicylaldehyde | – | – | 140 ± 81 | 197 ± 263 | 0.71 | 0.216 | 0.543 | – |
| arabitol | – | – | 87 ± 64 | 88 ± 39 | 0.98 | 0.215 | 0.487 | – |
| 2-oxogluconic acid | – | – | 99 ± 59 | 129 ± 114 | 0.77 | 0.214 | 0.543 | – |
| cytidine-5-diphosphate | – | – | 192 ± 112 | 150 ± 62 | 1.28 | 0.213 | 0.543 | – |
| pelargonic acid | – | – | 7180 ± 2842 | 7793 ± 2601 | 0.92 | 0.213 | 0.543 | – |
| alpha ketoglutaric acid | – | – | 446 ± 285 | 385 ± 123 | 1.16 | 0.212 | 0.585 | – |
| ribose | – | – | 81 ± 49 | 89 ± 42 | 0.905 | 0.212 | 0.51 | – |
| kynurenine | – | – | 517 ± 998 | 218 ± 73 | 2.37 | 0.211 | 0.543 | – |
| succinic acid | – | – | 251 ± 127 | 216 ± 59 | 1.17 | 0.21 | 0.585 | – |
| cholesterol | – | – | 56451 ± 41418 | 51016 ± 38967 | 1.11 | 0.209 | 0.585 | – |
| palmitic acid | – | – | 13805 ± 5165 | 12349 ± 5309 | 1.12 | 0.209 | 0.543 | – |
| aconitic acid | – | – | 112 ± 46 | 118 ± 34 | 0.95 | 0.208 | 0.478 | – |
| aminomalonic acid | – | – | 1374 ± 549 | 1516 ± 607 | 0.907 | 0.206 | 0.5 | – |
| 1-monoolein | – | – | 868 ± 748 | 639 ± 473 | 1.36 | 0.204 | 0.498 | – |
| nicotinic acid | – | – | 105 ± 51 | 138 ± 135 | 0.76 | 0.202 | 0.543 | – |
| oxoproline | – | – | 60393 ± 13891 | 56530 ± 11065 | 1.07 | 0.2 | 0.543 | – |
| palmitoleic acid | – | – | 2496 ± 1609 | 2447 ± 2245 | 1.02 | 0.2 | 0.492 | – |
| glycolic acid | – | – | 629 ± 211 | 568 ± 199 | 1.11 | 0.197 | 0.573 | – |
| isolinoleic acid | – | – | 142 ± 60 | 122 ± 32 | 1.16 | 0.191 | 0.541 | – |
| leucine | – | – | 47341 ± 20146 | 41933 ± 17945 | 1.129 | 0.188 | 0.472 | – |
| sorbitol | – | – | 444 ± 305 | 526 ± 300 | 0.84 | 0.188 | 0.563 | – |
| lysine | – | – | 29627 ± 9854 | 31303 ± 7216 | 0.95 | 0.186 | 0.541 | – |
| arabinose | – | – | 335 ± 250 | 329 ± 89 | 1.017 | 0.185 | 0.47 | – |
| benzoic acid | – | – | 2886 ± 803 | 3026 ± 675 | 0.95 | 0.185 | 0.563 | – |
| isolinoleic acid | – | – | 158 ± 94 | 131 ± 90 | 1.21 | 0.185 | 0.563 | – |
| myo-inositol | – | – | 8501 ± 6890 | 6925 ± 2280 | 1.228 | 0.185 | 0.47 | – |
| methionine | – | – | 976 ± 445 | 1093 ± 461 | 0.89 | 0.183 | 0.441 | – |
| linolenic acid | – | – | 1916 ± 1349 | 2266 ± 1276 | 0.846 | 0.181 | 0.466 | – |
| glutaric acid | – | – | 133 ± 102 | 106 ± 51 | 1.25 | 0.18 | 0.534 | – |
| pseudo uridine | – | – | 1457 ± 1113 | 1477 ± 453 | 0.986 | 0.176 | 0.466 | – |
| pseudo uridine | – | – | 912 ± 534 | 937 ± 250 | 0.97 | 0.176 | 0.43 | – |
| proline | – | – | 41802 ± 23022 | 50549 ± 23691 | 0.83 | 0.175 | 0.554 | – |
| 3-hydroxybutanoic acid | – | – | 5559 ± 5925 | 4093 ± 5107 | 1.36 | 0.173 | 0.425 | – |
| indole-3-acetate | – | – | 929 ± 669 | 937 ± 362 | 0.99 | 0.171 | 0.512 | – |
| mannitol | – | – | 8245 ± 8751 | 11795 ± 13477 | 0.7 | 0.171 | 0.512 | – |
| glycine | – | – | 106775 ± 26814 | 97878 ± 26667 | 1.09 | 0.168 | 0.511 | – |
| xylose | – | V | 1035 ± 792 | 1140 ± 729 | 0.908 | 0.164 | 0.439 | – |
| gamma-glutamyl-valine | – | – | 86 ± 31 | 93 ± 28 | 0.92 | 0.163 | 0.502 | – |
| ribitol | – | – | 389 ± 517 | 454 ± 377 | 0.86 | 0.162 | 0.502 | – |
| p-cresol | – | – | 1857 ± 2263 | 1945 ± 1700 | 0.96 | 0.161 | 0.502 | – |
| ethanolamine | – | – | 1168 ± 977 | 885 ± 723 | 1.32 | 0.16 | 0.532 | – |
| beta-sitosterol | – | – | 103 ± 80 | 115 ± 51 | 0.9 | 0.159 | 0.531 | – |
| 2-hydroxyglutaric acid | – | – | 552 ± 292 | 447 ± 166 | 1.23 | 0.156 | 0.496 | – |
| parabanic acid | – | – | 699 ± 378 | 569 ± 349 | 1.23 | 0.155 | 0.529 | – |
| glucose | – | – | 155035 ± 97076 | 194159 ± 137046 | 0.8 | 0.152 | 0.529 | – |
| gluconic acid | – | – | 207 ± 150 | 209 ± 71 | 0.99 | 0.151 | 0.496 | – |
| salicylic acid | – | – | 4114 ± 9743 | 677 ± 1876 | 6.08 | 0.15 | 0.496 | – |
| azelaic acid | – | – | 100 ± 36 | 90 ± 46 | 1.12 | 0.149 | 0.529 | – |
| citric acid | – | – | 9722 ± 3701 | 10293 ± 2808 | 0.95 | 0.148 | 0.496 | – |
| dihydro-3-coumaric acid | – | – | 237 ± 82 | 268 ± 96 | 0.89 | 0.148 | 0.391 | – |
| 2-oxogluconic acid | – | – | 73 ± 45 | 75 ± 28 | 0.96 | 0.147 | 0.529 | – |
| phenylacetic acid | – | – | 132 ± 50 | 148 ± 62 | 0.892 | 0.147 | 0.408 | – |
| cysteine-glycine | – | – | 222 ± 110 | 245 ± 90 | 0.91 | 0.145 | 0.495 | – |
| palmitic acid | – | – | 15732 ± 5220 | 13798 ± 4693 | 1.14 | 0.142 | 0.527 | – |
| threitol | – | – | 346 ± 272 | 387 ± 223 | 0.89 | 0.142 | 0.491 | – |
| xylose | – | – | 287 ± 616 | 357 ± 469 | 0.8 | 0.14 | 0.527 | – |
| salicylaldehyde | – | – | 139 ± 92 | 156 ± 88 | 0.89 | 0.134 | 0.516 | – |
| xanthine | – | – | 79 ± 37 | 69 ± 32 | 1.16 | 0.132 | 0.516 | – |
| citric acid | – | – | 10504 ± 3006 | 11512 ± 3645 | 0.91 | 0.131 | 0.359 | – |
| inosine | – | – | 61 ± 25 | 111 ± 197 | 0.55 | 0.13 | 0.516 | – |
| fucose | – | – | 317 ± 79 | 340 ± 75 | 0.93 | 0.128 | 0.356 | – |
| indole-3-acetate | – | – | 512 ± 231 | 558 ± 167 | 0.92 | 0.128 | 0.516 | – |
| N-acetylmannosamine | – | – | 147 ± 67 | 173 ± 69 | 0.85 | 0.128 | 0.459 | – |
| aspartate | – | – | 879 ± 837 | 739 ± 559 | 1.19 | 0.127 | 0.516 | – |
| nicotinic acid | – | – | 674 ± 352 | 551 ± 372 | 1.22 | 0.127 | 0.516 | – |
| ribitol | – | – | 409 ± 662 | 398 ± 287 | 1.03 | 0.127 | 0.516 | – |
| 1-monopalmitin | – | – | 66 ± 21 | 78 ± 30 | 0.85 | 0.125 | 0.356 | – |
| lactamide | – | – | 320 ± 184 | 250 ± 144 | 1.28 | 0.125 | 0.516 | – |
| glycerol-3-galactoside | – | – | 360 ± 379 | 416 ± 478 | 0.866 | 0.124 | 0.372 | – |
| oxalic acid | – | – | 10826 ± 3495 | 13697 ± 7483 | 0.79 | 0.124 | 0.372 | – |
| saccharic acid | – | – | 101 ± 98 | 117 ± 82 | 0.86 | 0.123 | 0.459 | – |
| glucose | – | – | 167237 ± 121193 | 199282 ± 136738 | 0.84 | 0.122 | 0.457 | – |
| 2-deoxytetronic acid | – | – | 174 ± 80 | 141 ± 50 | 1.23 | 0.121 | 0.516 | – |
| indole-3-acetate | – | – | 1042 ± 1497 | 1154 ± 924 | 0.903 | 0.12 | 0.368 | – |
| methionine sulfoxide | – | – | 353 ± 96 | 396 ± 128 | 0.892 | 0.119 | 0.367 | – |
| 5-hydroxynorvaline | – | – | 235 ± 185 | 257 ± 138 | 0.91 | 0.117 | 0.445 | – |
| 2-deoxyerythritol | – | – | 458 ± 209 | 585 ± 547 | 0.783 | 0.113 | 0.357 | – |
| creatinine | – | – | 7460 ± 8207 | 7184 ± 1864 | 1.038 | 0.113 | 0.357 | – |
| 3-hydroxybutanoic acid | – | – | 9752 ± 10721 | 7082 ± 9138 | 1.377 | 0.11 | 0.352 | – |
| erythritol | – | – | 734 ± 631 | 3882 ± 12616 | 0.19 | 0.11 | 0.51 | – |
| linolenic acid | – | – | 874 ± 510 | 1120 ± 862 | 0.78 | 0.109 | 0.323 | – |
| tyrosine | – | – | 25744 ± 10769 | 28168 ± 7676 | 0.91 | 0.108 | 0.506 | – |
| asparagine | – | – | 3953 ± 938 | 3627 ± 1064 | 1.09 | 0.105 | 0.416 | – |
| mannitol | – | – | 5356 ± 9749 | 5853 ± 8149 | 0.92 | 0.105 | 0.316 | – |
| 3-hydroxybutanoic acid | – | – | 11704 ± 22167 | 5402 ± 5482 | 2.17 | 0.103 | 0.501 | – |
| asparagine | – | – | 4911 ± 1211 | 4487 ± 1068 | 1.094 | 0.101 | 0.336 | – |
| hippuric acid | – | – | 8554 ± 5869 | 6470 ± 4863 | 1.32 | 0.1 | 0.501 | – |
| glycolic acid | – | – | 886 ± 233 | 987 ± 246 | 0.898 | 0.099 | 0.334 | – |
| beta-mannosylglycerate | – | – | 2714 ± 1462 | 3128 ± 1611 | 0.867 | 0.098 | 0.334 | – |
| trihydroxypyrazine | – | – | 116 ± 47 | 97 ± 38 | 1.2 | 0.098 | 0.494 | – |
| methanolphosphate | – | – | 254 ± 84 | 282 ± 88 | 0.9 | 0.096 | 0.298 | – |
| 3-hydroxybutanoic acid | – | – | 14199 ± 25818 | 6404 ± 6606 | 2.22 | 0.094 | 0.403 | – |
| benzoic acid | – | – | 2934 ± 750 | 3145 ± 582 | 0.93 | 0.094 | 0.403 | – |
| uric acid | – | – | 15311 ± 8674 | 17926 ± 9420 | 0.85 | 0.093 | 0.483 | – |
| 3-phosphoglycerate | – | – | 167 ± 237 | 108 ± 137 | 1.54 | 0.092 | 0.403 | – |
| glucuronic acid | – | – | 679 ± 1044 | 918 ± 1182 | 0.739 | 0.09 | 0.325 | – |
| glutaric acid | – | – | 63 ± 38 | 69 ± 25 | 0.91 | 0.09 | 0.281 | – |
| aminomalonic acid | – | – | 957 ± 423 | 1062 ± 408 | 0.9 | 0.089 | 0.28 | – |
| 6-deoxyglucitol | – | – | 1228 ± 765 | 1362 ± 656 | 0.9 | 0.087 | 0.472 | – |
| mannitol | – | – | 7108 ± 9392 | 10548 ± 12205 | 0.67 | 0.087 | 0.472 | – |
| glycerol-alpha-phosphate | – | – | 7022 ± 3909 | 8509 ± 3305 | 0.825 | 0.086 | 0.324 | – |
| ethanolamine | – | – | 1655 ± 2046 | 1058 ± 1210 | 1.564 | 0.085 | 0.324 | – |
| pelargonic acid | – | – | 5862 ± 2565 | 6482 ± 2041 | 0.9 | 0.084 | 0.472 | – |
| acetophenone | – | – | 980 ± 398 | 1089 ± 312 | 0.9 | 0.083 | 0.324 | – |
| palmitoleic acid | – | – | 1698 ± 1260 | 1365 ± 1325 | 1.24 | 0.081 | 0.261 | – |
| inosine | – | – | 184 ± 229 | 317 ± 497 | 0.58 | 0.08 | 0.386 | – |
| threose | – | – | 173 ± 43 | 193 ± 50 | 0.897 | 0.08 | 0.324 | – |
| 2-hydroxybutanoic acid | – | – | 8718 ± 4691 | 7190 ± 4294 | 1.21 | 0.079 | 0.258 | – |
| arachidic acid | – | – | 1005 ± 327 | 891 ± 242 | 1.128 | 0.079 | 0.324 | – |
| maltose | – | V | 183 ± 200 | 132 ± 169 | 1.38 | 0.078 | 0.258 | – |
| aminomalonic acid | – | – | 951 ± 345 | 829 ± 381 | 1.15 | 0.077 | 0.378 | – |
| fumaric acid | – | – | 181 ± 62 | 156 ± 53 | 1.17 | 0.068 | 0.233 | – |
| linolenic acid | – | – | 1282 ± 805 | 904 ± 674 | 1.42 | 0.067 | 0.399 | – |
| pyruvic acid | – | – | 1608 ± 908 | 2162 ± 1352 | 0.74 | 0.066 | 0.343 | – |
| adipic acid | – | – | 644 ± 274 | 815 ± 797 | 0.79 | 0.065 | 0.283 | – |
| shikimic acid | – | – | 149 ± 231 | 171 ± 132 | 0.87 | 0.064 | 0.222 | – |
| 2-hydroxyhippuric acid | – | – | 311 ± 1067 | 78 ± 40 | 4.01 | 0.063 | 0.33 | – |
| benzoic acid | – | – | 1347 ± 268 | 1432 ± 233 | 0.94 | 0.063 | 0.222 | – |
| oleic acid | – | – | 3919 ± 2555 | 2543 ± 1869 | 1.54 | 0.063 | 0.395 | – |
| parabanic acid | – | – | 267 ± 143 | 315 ± 143 | 0.85 | 0.063 | 0.33 | – |
| glucose | – | – | 54600 ± 24166 | 60898 ± 22497 | 0.9 | 0.062 | 0.222 | – |
| lysine | – | – | 14622 ± 4376 | 16035 ± 4028 | 0.91 | 0.06 | 0.217 | – |
| erythrose | – | – | 165 ± 70 | 190 ± 65 | 0.872 | 0.059 | 0.265 | – |
| 2-ketoisocaproic acid | – | – | 2058 ± 962 | 1734 ± 741 | 1.187 | 0.058 | 0.265 | – |
| arachidonic acid | – | – | 6703 ± 3653 | 8239 ± 3295 | 0.814 | 0.057 | 0.265 | – |
| heptadecanoic acid | – | – | 429 ± 165 | 501 ± 217 | 0.856 | 0.057 | 0.265 | – |
| 1-monostearin | – | – | 63 ± 54 | 67 ± 29 | 0.93 | 0.056 | 0.387 | – |
| cysteine-glycine | – | – | 193 ± 88 | 159 ± 45 | 1.21 | 0.056 | 0.208 | – |
| lignoceric acid | – | – | 287 ± 144 | 232 ± 101 | 1.23 | 0.056 | 0.387 | – |
| valine | – | – | 85730 ± 20658 | 93604 ± 18189 | 0.92 | 0.056 | 0.31 | – |
| glucuronic acid | – | – | 325 ± 386 | 451 ± 556 | 0.72 | 0.055 | 0.207 | – |
| salicylic acid | – | – | 4682 ± 11324 | 603 ± 1692 | 7.76 | 0.055 | 0.387 | – |
| glycerol | – | – | 17976 ± 10885 | 13860 ± 5895 | 1.3 | 0.054 | 0.31 | – |
| naproxen | – | – | 802 ± 4411 | 2610 ± 7032 | 0.307 | 0.054 | 0.265 | – |
| oxalic acid | – | – | 135029 ± 58467 | 109385 ± 42952 | 1.23 | 0.054 | 0.204 | – |
| 1,5-anhydroglucitol | – | – | 12259 ± 6475 | 15142 ± 7933 | 0.81 | 0.053 | 0.265 | – |
| histidine | – | – | 2955 ± 1404 | 3510 ± 1602 | 0.84 | 0.053 | 0.202 | – |
| cystine | – | V | 3886 ± 1676 | 4929 ± 1579 | 0.79 | 0.052 | 0.201 | – |
| taurine | – | – | 4608 ± 1673 | 3755 ± 1419 | 1.23 | 0.051 | 0.31 | – |
| 3-phosphoglycerate | – | – | 105 ± 116 | 197 ± 242 | 0.532 | 0.048 | 0.255 | – |
| serine | – | – | 23932 ± 6312 | 20908 ± 5590 | 1.15 | 0.045 | 0.307 | – |
| gamma-glutamyl-valine | – | – | 84 ± 41 | 104 ± 70 | 0.81 | 0.044 | 0.35 | – |
| threonic acid | – | – | 3196 ± 2751 | 4221 ± 2967 | 0.757 | 0.044 | 0.242 | – |
| 2-hydroxyhippuric acid | – | – | 79 ± 26 | 127 ± 151 | 0.617 | 0.043 | 0.242 | – |
| glyceric acid | – | – | 1428 ± 597 | 1613 ± 615 | 0.89 | 0.043 | 0.174 | – |
| phosphoethanolamine | – | – | 195 ± 78 | 230 ± 82 | 0.85 | 0.043 | 0.304 | – |
| N-acetylglutamate | – | – | 359 ± 133 | 300 ± 121 | 1.2 | 0.042 | 0.35 | – |
| allantoic acid | – | – | 72 ± 35 | 90 ± 43 | 0.8 | 0.041 | 0.3 | – |
| cellobiotol | – | – | 163 ± 157 | 111 ± 47 | 1.46 | 0.041 | 0.3 | – |
| 1-monostearin | – | – | 122 ± 32 | 142 ± 39 | 0.862 | 0.039 | 0.227 | – |
| maltotriose | – | – | 132 ± 114 | 96 ± 31 | 1.38 | 0.039 | 0.3 | – |
| oxalic acid | – | – | 219059 ± 123529 | 162676 ± 118384 | 1.35 | 0.039 | 0.341 | – |
| isoleucine | – | – | 30237 ± 9699 | 26615 ± 7308 | 1.136 | 0.036 | 0.218 | – |
| 2-deoxyerythritol | – | – | 359 ± 151 | 456 ± 293 | 0.79 | 0.035 | 0.15 | – |
| heptadecanoic acid | – | – | 327 ± 99 | 399 ± 252 | 0.82 | 0.035 | 0.15 | – |
| 5-methoxytryptamine | – | – | 299 ± 272 | 187 ± 180 | 1.6 | 0.033 | 0.317 | – |
| 2-hydroxyhippuric acid | – | – | 51 ± 34 | 76 ± 87 | 0.67 | 0.031 | 0.142 | – |
| caprylic acid | – | – | 829 ± 275 | 966 ± 272 | 0.86 | 0.031 | 0.143 | – |
| gamma-tocopherol | – | – | 382 ± 220 | 314 ± 179 | 1.22 | 0.03 | 0.142 | – |
| indole-3-acetate | – | – | 568 ± 266 | 652 ± 186 | 0.87 | 0.03 | 0.258 | – |
| tocopherol alpha | – | – | 2770 ± 1038 | 3270 ± 1418 | 0.847 | 0.03 | 0.19 | – |
| gamma-tocopherol | – | – | 556 ± 304 | 463 ± 286 | 1.199 | 0.028 | 0.188 | – |
| glycerol-alpha-phosphate | – | – | 1362 ± 801 | 1723 ± 761 | 0.79 | 0.028 | 0.137 | – |
| nicotinic acid | – | – | 350 ± 182 | 265 ± 115 | 1.32 | 0.028 | 0.137 | – |
| serine | – | – | 15000 ± 8116 | 11063 ± 4099 | 1.356 | 0.028 | 0.188 | – |
| inosine | – | – | 39 ± 9 | 44 ± 10 | 0.88 | 0.025 | 0.127 | – |
| sucrose | – | – | 87 ± 62 | 223 ± 525 | 0.39 | 0.024 | 0.127 | – |
| xanthine | – | – | 57 ± 16 | 49 ± 12 | 1.17 | 0.024 | 0.127 | – |
| pipecolic acid | – | – | 123 ± 126 | 263 ± 462 | 0.47 | 0.023 | 0.127 | – |
| 2-hydroxyglutaric acid | – | – | 1104 ± 433 | 1358 ± 820 | 0.813 | 0.022 | 0.164 | – |
| glucose | – | – | 80945 ± 29796 | 91479 ± 31954 | 0.885 | 0.022 | 0.162 | – |
| naproxen | – | – | 501 ± 2804 | 1476 ± 3890 | 0.34 | 0.022 | 0.122 | – |
| glycine | – | – | 47048 ± 18468 | 53187 ± 15925 | 0.89 | 0.021 | 0.122 | – |
| citrulline | – | – | 733 ± 340 | 860 ± 278 | 0.851 | 0.02 | 0.157 | – |
| guanosine | – | – | 57 ± 24 | 66 ± 22 | 0.87 | 0.02 | 0.222 | – |
| oleic acid | – | – | 3836 ± 2605 | 2283 ± 1541 | 1.68 | 0.02 | 0.208 | – |
| trans-4-hydroxyproline | – | – | 855 ± 498 | 977 ± 471 | 0.87 | 0.02 | 0.208 | – |
| urea | – | – | 157412 ± 102363 | 196899 ± 84339 | 0.8 | 0.02 | 0.222 | – |
| ethanolamine | – | – | 999 ± 898 | 660 ± 404 | 1.51 | 0.019 | 0.109 | – |
| fumaric acid | – | – | 333 ± 100 | 284 ± 73 | 1.172 | 0.019 | 0.15 | – |
| aconitic acid | – | – | 144 ± 55 | 163 ± 47 | 0.881 | 0.018 | 0.148 | – |
| 1,5-anhydroglucitol | – | – | 6630 ± 3591 | 8125 ± 3432 | 0.82 | 0.017 | 0.102 | – |
| 2,3-dihydroxybutanoic acid | – | – | 139 ± 66 | 162 ± 51 | 0.86 | 0.017 | 0.196 | – |
| 5-methoxytryptamine | – | – | 181 ± 161 | 136 ± 243 | 1.33 | 0.017 | 0.102 | – |
| erythrose | – | – | 67 ± 24 | 80 ± 26 | 0.84 | 0.017 | 0.102 | – |
| fructose | – | – | 1739 ± 1324 | 4248 ± 7319 | 0.41 | 0.017 | 0.194 | – |
| caprylic acid | – | – | 1268 ± 395 | 1471 ± 347 | 0.862 | 0.016 | 0.139 | – |
| glutamic acid | – | – | 7102 ± 3398 | 5700 ± 1876 | 1.25 | 0.016 | 0.186 | – |
| lactic acid | – | – | 88315 ± 76209 | 51391 ± 24335 | 1.72 | 0.016 | 0.191 | – |
| glyceric acid | – | – | 2642 ± 900 | 3086 ± 1034 | 0.856 | 0.015 | 0.128 | – |
| linoleic acid | – | – | 1230 ± 780 | 814 ± 554 | 1.51 | 0.015 | 0.186 | – |
| beta-alanine | – | – | 270 ± 132 | 214 ± 119 | 1.259 | 0.014 | 0.12 | – |
| creatinine | – | – | 5391 ± 11319 | 5154 ± 2591 | 1.05 | 0.014 | 0.179 | – |
| gluconic acid | – | – | 142 ± 137 | 158 ± 66 | 0.9 | 0.014 | 0.093 | – |
| palmitoleic acid | – | – | 2954 ± 3083 | 1678 ± 1506 | 1.76 | 0.014 | 0.178 | – |
| 6-deoxyglucitol | – | – | 1297 ± 531 | 1815 ± 986 | 0.71 | 0.013 | 0.175 | – |
| inosine 5'-monophosphate | – | – | 100 ± 54 | 73 ± 27 | 1.36 | 0.013 | 0.168 | – |
| linoleic acid | – | – | 1257 ± 815 | 828 ± 658 | 1.52 | 0.013 | 0.175 | – |
| methionine sulfoxide | – | – | 156 ± 50 | 178 ± 47 | 0.88 | 0.013 | 0.093 | – |
| arachidonic acid | – | – | 2222 ± 1243 | 2988 ± 1371 | 0.74 | 0.012 | 0.085 | – |
| palmitoleic acid | – | – | 3159 ± 3435 | 1653 ± 1367 | 1.91 | 0.011 | 0.175 | – |
| phenylacetic acid | – | – | 66 ± 26 | 81 ± 37 | 0.82 | 0.011 | 0.084 | – |
| quinic acid | – | – | 316 ± 240 | 646 ± 955 | 0.49 | 0.011 | 0.083 | – |
| glutamine | – | – | 40374 ± 18318 | 50335 ± 20356 | 0.8 | 0.01 | 0.162 | – |
| alpha ketoglutaric acid | – | – | 178 ± 76 | 140 ± 56 | 1.28 | 0.009 | 0.068 | – |
| glycerol-3-galactoside | – | – | 193 ± 208 | 269 ± 168 | 0.72 | 0.009 | 0.161 | – |
| glycerol-alpha-phosphate | – | – | 459 ± 187 | 360 ± 72 | 1.27 | 0.009 | 0.161 | – |
| xanthine | – | – | 145 ± 47 | 121 ± 39 | 1.2 | 0.009 | 0.09 | – |
| azelaic acid | – | – | 604 ± 1056 | 236 ± 134 | 2.56 | 0.008 | 0.146 | – |
| glyoxalurea | – | – | 245 ± 109 | 177 ± 108 | 1.38 | 0.007 | 0.123 | – |
| isothreonic acid | – | – | 584 ± 339 | 720 ± 347 | 0.81 | 0.007 | 0.055 | – |
| lauric acid | – | – | 2235 ± 1006 | 1804 ± 447 | 1.239 | 0.007 | 0.069 | – |
| 2-hydroxybutanoic acid | – | – | 16545 ± 8851 | 12608 ± 6812 | 1.312 | 0.006 | 0.067 | – |
| 5-hydroxynorvaline | – | – | 208 ± 86 | 327 ± 252 | 0.637 | 0.006 | 0.067 | – |
| cholesterol | – | – | 74293 ± 15808 | 84288 ± 15250 | 0.881 | 0.006 | 0.065 | – |
| isothreonic acid | – | – | 1109 ± 717 | 1377 ± 645 | 0.805 | 0.006 | 0.067 | – |
| threose | – | – | 82 ± 23 | 94 ± 23 | 0.88 | 0.006 | 0.049 | – |
| 2-hydroxyhippuric acid | – | – | 446 ± 1914 | 68 ± 45 | 6.54 | 0.005 | 0.093 | – |
| arachidonic acid | – | – | 807 ± 354 | 602 ± 238 | 1.34 | 0.005 | 0.117 | – |
| caprylic acid | – | – | 584 ± 256 | 735 ± 244 | 0.8 | 0.005 | 0.117 | – |
| cytidine-5-diphosphate | – | – | 130 ± 84 | 96 ± 32 | 1.36 | 0.005 | 0.093 | – |
| isocitric acid | – | – | 224 ± 125 | 264 ± 83 | 0.85 | 0.005 | 0.117 | – |
| ornithine | – | – | 12805 ± 4118 | 10403 ± 2904 | 1.23 | 0.005 | 0.047 | – |
| oxoproline | – | – | 45736 ± 9536 | 39616 ± 8849 | 1.15 | 0.005 | 0.093 | – |
| tagatose | – | – | 569 ± 285 | 753 ± 356 | 0.76 | 0.005 | 0.042 | – |
| xanthine | – | – | 169 ± 66 | 128 ± 43 | 1.32 | 0.005 | 0.117 | – |
| 2-hydroxyglutaric acid | – | – | 332 ± 184 | 250 ± 92 | 1.33 | 0.004 | 0.091 | – |
| glycerol-alpha-phosphate | – | – | 345 ± 165 | 282 ± 98 | 1.22 | 0.004 | 0.093 | – |
| malic acid | – | – | 248 ± 113 | 173 ± 104 | 1.43 | 0.004 | 0.117 | – |
| maltose | – | – | 375 ± 480 | 198 ± 85 | 1.89 | 0.004 | 0.117 | – |
| N-acetylglutamate | – | – | 247 ± 86 | 199 ± 69 | 1.24 | 0.004 | 0.041 | – |
| phenylalanine | – | – | 15568 ± 4036 | 13147 ± 2818 | 1.18 | 0.004 | 0.117 | – |
| phosphoethanolamine | – | – | 294 ± 140 | 216 ± 94 | 1.36 | 0.004 | 0.093 | – |
| 5-hydroxynorvaline | – | – | 105 ± 50 | 154 ± 98 | 0.68 | 0.003 | 0.038 | – |
| aspartate | – | – | 503 ± 162 | 478 ± 768 | 1.05 | 0.003 | 0.038 | – |
| citrulline | – | V | 359 ± 191 | 461 ± 169 | 0.78 | 0.003 | 0.037 | – |
| fructose | – | – | 42643 ± 27433 | 62444 ± 29947 | 0.683 | 0.003 | 0.042 | – |
| fructose | – | – | 17395 ± 12146 | 26115 ± 10770 | 0.67 | 0.003 | 0.035 | – |
| glutamic acid | – | – | 4070 ± 1522 | 3213 ± 1694 | 1.27 | 0.003 | 0.038 | – |
| lysine | – | – | 21666 ± 8964 | 27533 ± 8385 | 0.79 | 0.003 | 0.079 | – |
| maltotriose | – | – | 136 ± 54 | 109 ± 39 | 1.25 | 0.003 | 0.037 | – |
| maltotriose | – | V | 133 ± 107 | 97 ± 146 | 1.36 | 0.003 | 0.038 | – |
| asparagine | – | – | 1512 ± 455 | 1902 ± 651 | 0.8 | 0.002 | 0.034 | – |
| histidine | – | – | 5227 ± 3688 | 7350 ± 3212 | 0.71 | 0.002 | 0.072 | – |
| hypoxanthine | – | – | 1698 ± 819 | 1180 ± 725 | 1.44 | 0.002 | 0.092 | – |
| lauric acid | – | – | 1448 ± 671 | 1125 ± 259 | 1.29 | 0.002 | 0.034 | – |
| malic acid | – | – | 265 ± 109 | 197 ± 94 | 1.35 | 0.002 | 0.052 | – |
| salicylic acid | – | – | 559 ± 1208 | 13388 ± 45101 | 0.042 | 0.002 | 0.023 | – |
| stigmasterol | – | – | 67 ± 27 | 90 ± 42 | 0.74 | 0.002 | 0.092 | – |
| threonic acid | – | – | 1222 ± 722 | 2000 ± 1341 | 0.61 | 0.002 | 0.031 | – |
| cystine | – | – | 6358 ± 2545 | 8312 ± 2735 | 0.77 | 0.001 | 0.091 | – |
| cystine | – | – | 8704 ± 2504 | 10376 ± 2341 | 0.839 | 0.001 | 0.016 | – |
| dodecanol | – | – | 254 ± 94 | 313 ± 87 | 0.81 | 0.001 | 0.091 | – |
| hippuric acid | – | – | 4536 ± 2435 | 3213 ± 927 | 1.412 | 0.001 | 0.013 | – |
| malic acid | – | – | 439 ± 1174 | 193 ± 55 | 2.27 | 0.001 | 0.012 | – |
| oxalic acid | – | – | 9716 ± 4264 | 21206 ± 44939 | 0.46 | 0.001 | 0.091 | – |
| pyruvic acid | – | – | 419 ± 490 | 228 ± 99 | 1.835 | 0.001 | 0.016 | – |
| salicylic acid | – | – | 334 ± 705 | 6732 ± 25234 | 0.05 | 0.001 | 0.017 | – |
| tagatose | – | – | 1647 ± 972 | 2336 ± 974 | 0.705 | 0.001 | 0.016 | – |
| tryptophan | – | V | 17526 ± 10639 | 24922 ± 9245 | 0.7 | 0.001 | 0.047 | – |
| 3-phosphoglycerate | – | V | 269 ± 190 | 151 ± 84 | 1.78 | 0 | 0.003 | – |
| adenosine-5-phosphate | – | V | 440 ± 346 | 203 ± 177 | 2.16 | 0 | 0.002 | – |
| adenosine-5-phosphate | – | V | 259 ± 174 | 178 ± 422 | 1.46 | 0 | 0.004 | – |
| aspartate | – | V | 4110 ± 2000 | 2631 ± 942 | 1.56 | 0 | 0.032 | – |
| aspartate | – | V | 4741 ± 2976 | 1524 ± 846 | 3.11 | 0 | 0.001 | – |
| cellobiotol | – | V | 277 ± 266 | 144 ± 114 | 1.93 | 0 | 0.015 | – |
| citrulline | – | V | 471 ± 183 | 632 ± 280 | 0.75 | 0 | 0.011 | – |
| cystine | – | V | 3044 ± 2748 | 5050 ± 2468 | 0.6 | 0 | 0.002 | – |
| glutamic acid | – | – | 9148 ± 4508 | 6083 ± 1891 | 1.5 | 0 | 0.037 | – |
| glutamic acid | – | – | 11081 ± 4803 | 5709 ± 2286 | 1.941 | 0 | 0.001 | – |
| glutamine | – | – | 44361 ± 19158 | 63501 ± 20250 | 0.699 | 0 | 0.001 | – |
| glutamine | – | – | 25137 ± 13034 | 38842 ± 14273 | 0.65 | 0 | 0.001 | – |
| hippuric acid | – | – | 3156 ± 1709 | 1890 ± 805 | 1.67 | 0 | 0.01 | – |
| inosine | – | – | 163 ± 124 | 272 ± 152 | 0.6 | 0 | 0.011 | – |
| lactamide | – | – | 249 ± 109 | 182 ± 72 | 1.369 | 0 | 0.009 | – |
| lactamide | – | – | 145 ± 72 | 86 ± 42 | 1.69 | 0 | 0.001 | – |
| lactic acid | – | – | 160750 ± 77087 | 102355 ± 52346 | 1.571 | 0 | 0.001 | – |
| lactic acid | – | – | 84632 ± 39230 | 46361 ± 32362 | 1.83 | 0 | 0.001 | – |
| maltose | – | – | 309 ± 262 | 139 ± 73 | 2.218 | 0 | 0.001 | – |
| maltose | – | V | 704 ± 718 | 326 ± 302 | 2.16 | 0 | 0.015 | – |
| maltotriose | – | V | 344 ± 295 | 180 ± 209 | 1.91 | 0 | 0.007 | – |
| ornithine | – | – | 31166 ± 9882 | 22436 ± 4953 | 1.389 | 0 | 0.002 | – |
| phenylalanine | – | – | 15844 ± 3491 | 13117 ± 2649 | 1.208 | 0 | 0.004 | – |
| pyrophosphate | – | V | 2153 ± 1526 | 1108 ± 663 | 1.94 | 0 | 0.015 | – |
| pyrophosphate | – | V | 3115 ± 2210 | 1575 ± 3978 | 1.98 | 0 | 0.001 | – |
| pyruvic acid | – | – | 2576 ± 1598 | 965 ± 600 | 2.67 | 0 | 0.001 | – |
| taurine | – | – | 6388 ± 2461 | 4183 ± 1343 | 1.527 | 0 | 0.001 | – |
| taurine | – | – | 1634 ± 889 | 1075 ± 1861 | 1.52 | 0 | 0.002 | – |
| xylose | – | V | 215 ± 138 | 481 ± 558 | 0.45 | 0 | 0.032 | – |
| 1-monoolein | – | – | – | – | – | – | – | – |
| 1-monoolein | – | – | – | – | – | – | – | – |
| 2-aminoadipic acid | – | – | – | – | – | – | – | – |
| 2-aminoadipic acid | – | – | – | – | – | – | – | – |
| 2-oxogluconic acid | – | – | – | – | – | – | – | – |
| 2-oxogluconic acid | – | – | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – | – | – |
| 5-aminovaleric acid lactame | – | – | – | – | – | – | – | – |
| 5-aminovaleric acid lactame | – | – | – | – | – | – | – | – |
| 6-deoxyglucitol | – | – | – | – | – | – | – | – |
| 6-deoxyglucitol | – | – | – | – | – | – | – | – |
| allantoic acid | – | – | – | – | – | – | – | – |
| allantoic acid | – | – | – | – | – | – | – | – |
| beta-glycerolphosphate | – | – | – | – | – | – | – | – |
| beta-glycerolphosphate | – | – | – | – | – | – | – | – |
| beta-mannosylglycerate | – | – | – | – | – | – | – | – |
| beta-mannosylglycerate | – | – | – | – | – | – | – | – |
| beta-sitosterol | – | – | – | – | – | – | – | – |
| beta-sitosterol | – | – | – | – | – | – | – | – |
| butane-2,3-diol | – | – | – | – | – | – | – | – |
| butane-2,3-diol | – | – | – | – | – | – | – | – |
| cellobiotol | – | – | – | – | – | – | – | – |
| cellobiotol | – | – | – | – | – | – | – | – |
| cyano-l-alanine | – | – | – | – | – | – | – | – |
| cyano-l-alanine | – | – | – | – | – | – | – | – |
| cytidine-5-diphosphate | – | – | – | – | – | – | – | – |
| cytidine-5-diphosphate | – | – | – | – | – | – | – | – |
| deoxytetronic acid | – | – | – | – | – | – | – | – |
| deoxytetronic acid | – | – | – | – | – | – | – | – |
| deoxythreittol | – | – | – | – | – | – | – | – |
| deoxythreittol | – | – | – | – | – | – | – | – |
| dodecanol | – | – | – | – | – | – | – | – |
| dodecanol | – | – | – | – | – | – | – | – |
| erythrose | – | – | – | – | – | – | – | – |
| erythrose | – | – | – | – | – | – | – | – |
| galactonic acid | – | – | – | – | – | – | – | – |
| galactonic acid | – | – | – | – | – | – | – | – |
| galactose-6-phosphate | – | – | – | – | – | – | – | – |
| galactose-6-phosphate | – | – | – | – | – | – | – | – |
| gamma-glutamyl-valine | – | – | – | – | – | – | – | – |
| gamma-glutamyl-valine | – | – | – | – | – | – | – | – |
| glyoxalurea | – | – | – | – | – | – | – | – |
| glyoxalurea | – | – | – | – | – | – | – | – |
| guanosine | – | – | – | – | – | – | – | – |
| guanosine | – | – | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – | – | – |
| inosine 5'-monophosphate | – | – | – | – | – | – | – | – |
| inosine 5'-monophosphate | – | – | – | – | – | – | – | – |
| isolinoleic acid | – | – | – | – | – | – | – | – |
| isolinoleic acid | – | – | – | – | – | – | – | – |
| lathosterol | – | – | – | – | – | – | – | – |
| lathosterol | – | – | – | – | – | – | – | – |
| levanbiose | – | – | – | – | – | – | – | – |
| levanbiose | – | – | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – | – | – |
| N-acetylglucosamine | – | – | – | – | – | – | – | – |
| N-acetylglucosamine | – | – | – | – | – | – | – | – |
| N-acetylmannosamine | – | – | – | – | – | – | – | – |
| N-acetylmannosamine | – | – | – | – | – | – | – | – |
| octadecanol | – | – | – | – | – | – | – | – |
| octadecanol | – | – | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – | – | – |
| phenylacetic acid | – | – | – | – | – | – | – | – |
| phenylacetic acid | – | – | – | – | – | – | – | – |
| phosphoethanolamine | – | – | – | – | – | – | – | – |
| phosphoethanolamine | – | – | – | – | – | – | – | – |
| pimelic acid | – | – | – | – | – | – | – | – |
| pimelic acid | – | – | – | – | – | – | – | – |
| ribitol | – | – | – | – | – | – | – | – |
| ribitol | – | – | – | – | – | – | – | – |
| ribose | – | – | – | – | – | – | – | – |
| ribose | – | – | – | – | – | – | – | – |
| salicylaldehyde | – | – | – | – | – | – | – | – |
| salicylaldehyde | – | – | – | – | – | – | – | – |
| sorbitol | – | – | – | – | – | – | – | – |
| sorbitol | – | – | – | – | – | – | – | – |
| stigmasterol | – | – | – | – | – | – | – | – |
| stigmasterol | – | – | – | – | – | – | – | – |
| threose | – | – | – | – | – | – | – | – |
| threose | – | – | – | – | – | – | – | – |
| trihydroxypyrazine | – | – | – | – | – | – | – | – |
| trihydroxypyrazine | – | – | – | – | – | – | – | – |
| Metabolite | Comparative study | Author-emphasized biomarkers | Cutoff value | AUROC (95%CI) | Sensitivity (%) | Specificity (%) | Accuracy (%) |
|---|---|---|---|---|---|---|---|
| fumaric acid | – | – | – | – | – | – | – |
| arachidic acid | – | – | – | – | – | – | – |
| pipecolic acid | – | – | – | – | – | – | – |
| inulobiose | – | – | – | – | – | – | – |
| 2-deoxytetronic acid | – | – | – | – | – | – | – |
| proline | – | – | – | – | – | – | – |
| allantoic acid | – | – | – | – | – | – | – |
| tyrosine | – | – | – | – | – | – | – |
| isoleucine | – | – | – | – | – | – | – |
| 2-deoxytetronic acid | – | – | – | – | – | – | – |
| cyano-l-alanine | – | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – | – |
| uric acid | – | – | – | – | – | – | – |
| arabitol | – | – | – | – | – | – | – |
| behenic acid | – | – | – | – | – | – | – |
| cholesterol | – | – | – | – | – | – | – |
| trans-4-hydroxyproline | – | – | – | – | – | – | – |
| parabanic acid | – | – | – | – | – | – | – |
| paracetamol | – | – | – | – | – | – | – |
| hippuric acid | – | – | – | – | – | – | – |
| maleimide | – | – | – | – | – | – | – |
| 2-deoxytetronic acid | – | – | – | – | – | – | – |
| 3-aminoisobutyric acid | – | – | – | – | – | – | – |
| levoglucosan | – | – | – | – | – | – | – |
| 2-ketoisocaproic acid | – | – | – | – | – | – | – |
| hydroxylamine | – | – | – | – | – | – | – |
| lactamide | – | – | – | – | – | – | – |
| benzylalcohol | – | – | – | – | – | – | – |
| beta-sitosterol | – | – | – | – | – | – | – |
| gamma-tocopherol | – | – | – | – | – | – | – |
| N-methylalanine | – | – | – | – | – | – | – |
| beta-glycerolphosphate | – | – | – | – | – | – | – |
| rhamnose | – | – | – | – | – | – | – |
| phenylalanine | – | – | – | – | – | – | – |
| rhamnose | – | – | – | – | – | – | – |
| glycine | – | – | – | – | – | – | – |
| 2,3-dihydroxybutanoic acid | – | – | – | – | – | – | – |
| methionine | – | – | – | – | – | – | – |
| behenic acid | – | – | – | – | – | – | – |
| phenylethylamine | – | – | – | – | – | – | – |
| 2-hydroxyglutaric acid | – | – | – | – | – | – | – |
| 2,3,5-trihydroxypyrazine | – | – | – | – | – | – | – |
| leucine | – | – | – | – | – | – | – |
| serine | – | – | – | – | – | – | – |
| linoleic acid | – | – | – | – | – | – | – |
| 5-hydroxynorvaline | – | – | – | – | – | – | – |
| myo-inositol | – | – | – | – | – | – | – |
| octadecanol | – | – | – | – | – | – | – |
| dodecanol | – | – | – | – | – | – | – |
| glucuronic acid | – | – | – | – | – | – | – |
| deoxythreittol | – | – | – | – | – | – | – |
| isoleucine | – | – | – | – | – | – | – |
| malic acid | – | – | – | – | – | – | – |
| tocopherol alpha | – | – | – | – | – | – | – |
| tryptophan | – | – | – | – | – | – | – |
| uridine | – | – | – | – | – | – | – |
| sorbitol | – | – | – | – | – | – | – |
| benzylalcohol | – | – | – | – | – | – | – |
| linolenic acid | – | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – | – |
| cholesterol | – | – | – | – | – | – | – |
| valine | – | – | – | – | – | – | – |
| pelargonic acid | – | – | – | – | – | – | – |
| inulobiose | – | – | – | – | – | – | – |
| cysteine-glycine | – | – | – | – | – | – | – |
| N-acetylglutamate | – | – | – | – | – | – | – |
| xylitol | – | – | – | – | – | – | – |
| glycine | – | – | – | – | – | – | – |
| 1-monopalmitin | – | – | – | – | – | – | – |
| maleimide | – | – | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – | – |
| 2-deoxyerythritol | – | – | – | – | – | – | – |
| dihydro-3-coumaric acid | – | – | – | – | – | – | – |
| aconitic acid | – | – | – | – | – | – | – |
| 3-phosphoglycerate | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 30.2 maltose+maltotriose+cystine+3-Phosphoglycerate=61.6 | 72.1 maltose+maltotriose+cystine+3-Phosphoglycerate=76.7 | 51.2 maltose+maltotriose+cystine+3-Phosphoglycerate=69.2 |
| stearic acid | – | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – | – |
| erythritol | – | – | – | – | – | – | – |
| leucine | – | – | – | – | – | – | – |
| azelaic acid | – | – | – | – | – | – | – |
| lysine | – | – | – | – | – | – | – |
| levoglucosan | – | – | – | – | – | – | – |
| ethanolamine | – | – | – | – | – | – | – |
| serine | – | – | – | – | – | – | – |
| 5-methoxytryptamine | – | – | – | – | – | – | – |
| inosine 5'-monophosphate | – | – | – | – | – | – | – |
| tyrosine | – | – | – | – | – | – | – |
| alanine | – | – | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – | – |
| threitol | – | – | – | – | – | – | – |
| 1-monopalmitin | – | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – | – |
| galactonic acid | – | – | – | – | – | – | – |
| tagatose | – | – | – | – | – | – | – |
| 2,3,5-trihydroxypyrazine | – | – | – | – | – | – | – |
| 4-hydroxyproline | – | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – | – |
| pipecolic acid | – | – | – | – | – | – | – |
| sucrose | – | – | – | – | – | – | – |
| alanine | – | – | – | – | – | – | – |
| 1-monopalmitin | – | – | – | – | – | – | – |
| quinic acid | – | – | – | – | – | – | – |
| 5-aminovaleric acid lactame | – | – | – | – | – | – | – |
| gluconic acid | – | – | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – | – |
| isothreonic acid | – | – | – | – | – | – | – |
| dihydro-3-coumaric acid | – | – | – | – | – | – | – |
| alpha ketoglutaric acid | – | – | – | – | – | – | – |
| cysteine-glycine | – | – | – | – | – | – | – |
| inulobiose | – | – | – | – | – | – | – |
| 2-aminoadipic acid | – | – | – | – | – | – | – |
| histidine | – | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – | – |
| capric acid | – | – | – | – | – | – | – |
| galactose-6-phosphate | – | – | – | – | – | – | – |
| hydroxylamine | – | – | – | – | – | – | – |
| uridine | – | – | – | – | – | – | – |
| naproxen | – | – | – | – | – | – | – |
| uridine | – | – | – | – | – | – | – |
| 2-deoxyerythritol | – | – | – | – | – | – | – |
| histidine | – | – | – | – | – | – | – |
| glutaric acid | – | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – | – |
| methylhexadecanoic acid | – | – | – | – | – | – | – |
| methanolphosphate | – | – | – | – | – | – | – |
| adenosine-5-phosphate | – | – | – | – | – | – | – |
| conduritol-beta-epoxide | – | – | – | – | – | – | – |
| uridine | – | – | – | – | – | – | – |
| acetophenone | – | – | – | – | – | – | – |
| levoglucosan | – | – | – | – | – | – | – |
| pipecolic acid | – | – | – | – | – | – | – |
| glucuronic acid | – | – | – | – | – | – | – |
| xylitol | – | – | – | – | – | – | – |
| 5-aminovaleric acid lactame | – | – | – | – | – | – | – |
| paracetamol | – | – | – | – | – | – | – |
| pyruvic acid | – | – | – | – | – | – | – |
| trans-4-hydroxyproline | – | – | – | – | – | – | – |
| leucine | – | – | – | – | – | – | – |
| acetophenone | – | – | – | – | – | – | – |
| gluconic acid | – | – | – | – | – | – | – |
| glycerol-3-galactoside | – | – | – | – | – | – | – |
| hydroxylamine | – | – | – | – | – | – | – |
| arabinose | – | – | – | – | – | – | – |
| methylhexadecanoic acid | – | – | – | – | – | – | – |
| myo-inositol | – | – | – | – | – | – | – |
| N-methylalanine | – | – | – | – | – | – | – |
| sucrose | – | – | – | – | – | – | – |
| cysteine | – | – | – | – | – | – | – |
| saccharic acid | – | – | – | – | – | – | – |
| adipic acid | – | – | – | – | – | – | – |
| fucose | – | – | – | – | – | – | – |
| inulobiose | – | – | – | – | – | – | – |
| adipic acid | – | – | – | – | – | – | – |
| oleic acid | – | – | – | – | – | – | – |
| 2-ketoisocaproic acid | – | – | – | – | – | – | – |
| 3-aminoisobutyric acid | – | – | – | – | – | – | – |
| 1,5-anhydroglucitol | – | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – | – |
| rhamnose | – | – | – | – | – | – | – |
| 1,5-anhydroglucitol | – | – | – | – | – | – | – |
| methanolphosphate | – | – | – | – | – | – | – |
| gamma-tocopherol | – | – | – | – | – | – | – |
| naproxen | – | – | – | – | – | – | – |
| levoglucosan | – | – | – | – | – | – | – |
| galactonic acid | – | – | – | – | – | – | – |
| rhamnose | – | – | – | – | – | – | – |
| galactose-6-phosphate | – | – | – | – | – | – | – |
| erythritol | – | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – | – |
| urea | – | – | – | – | – | – | – |
| lathosterol | – | – | – | – | – | – | – |
| behenic acid | – | – | – | – | – | – | – |
| myo-inositol | – | – | – | – | – | – | – |
| sucrose | – | – | – | – | – | – | – |
| adipic acid | – | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – | – |
| lathosterol | – | – | – | – | – | – | – |
| mannitol | – | – | – | – | – | – | – |
| phenylethylamine | – | – | – | – | – | – | – |
| tagatose | – | – | – | – | – | – | – |
| 4-hydroxyproline | – | – | – | – | – | – | – |
| kynurenine | – | – | – | – | – | – | – |
| glycerol-3-galactoside | – | – | – | – | – | – | – |
| 2-hydroxyvaleric acid | – | – | – | – | – | – | – |
| cysteine | – | – | – | – | – | – | – |
| caprylic acid | – | – | – | – | – | – | – |
| 2-hydroxyvaleric acid | – | – | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – | – |
| xylitol | – | – | – | – | – | – | – |
| ornithine | – | – | – | – | – | – | – |
| levanbiose | – | – | – | – | – | – | – |
| quinic acid | – | – | – | – | – | – | – |
| saccharic acid | – | – | – | – | – | – | – |
| beta-alanine | – | – | – | – | – | – | – |
| glyceric acid | – | – | – | – | – | – | – |
| N-acetylglucosamine | – | – | – | – | – | – | – |
| saccharic acid | – | – | – | – | – | – | – |
| isothreonic acid | – | – | – | – | – | – | – |
| ornithine | – | – | – | – | – | – | – |
| threonine | – | – | – | – | – | – | – |
| creatinine | – | – | – | – | – | – | – |
| fumaric acid | – | – | – | – | – | – | – |
| benzylalcohol | – | – | – | – | – | – | – |
| N-methylalanine | – | – | – | – | – | – | – |
| tryptophan | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 39.5 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=60.5 | 65.1 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=93.0 | 52.3 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=76.7 |
| succinic acid | – | – | – | – | – | – | – |
| linoleic acid | – | – | – | – | – | – | – |
| heptadecanoic acid | – | – | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – | – |
| methionine | – | – | – | – | – | – | – |
| alanine | – | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – | – |
| beta-alanine | – | – | – | – | – | – | – |
| benzoic acid | – | – | – | – | – | – | – |
| shikimic acid | – | – | – | – | – | – | – |
| fucose | – | – | – | – | – | – | – |
| pyrophosphate | – | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – | – |
| tyrosine | – | – | – | – | – | – | – |
| arabitol | – | – | – | – | – | – | – |
| dihydro-3-coumaric acid | – | – | – | – | – | – | – |
| phenylalanine | – | – | – | – | – | – | – |
| threitol | – | – | – | – | – | – | – |
| acetophenone | – | – | – | – | – | – | – |
| phenylethylamine | – | – | – | – | – | – | – |
| 3-aminoisobutyric acid | – | – | – | – | – | – | – |
| 4-hydroxyproline | – | – | – | – | – | – | – |
| 4-hydroxyproline | – | – | – | – | – | – | – |
| 2,3,5-trihydroxypyrazine | – | – | – | – | – | – | – |
| alanine | – | – | – | – | – | – | – |
| shikimic acid | – | – | – | – | – | – | – |
| guanosine | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| maleimide | – | – | – | – | – | – | – |
| lignoceric acid | – | – | – | – | – | – | – |
| methionine sulfoxide | – | – | – | – | – | – | – |
| N-acetylmannosamine | – | – | – | – | – | – | – |
| cysteine | – | – | – | – | – | – | – |
| deoxythreittol | – | – | – | – | – | – | – |
| 2,3-dihydroxybutanoic acid | – | – | – | – | – | – | – |
| glutamine | – | – | – | – | – | – | – |
| methionine | – | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – | – |
| capric acid | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| pimelic acid | – | – | – | – | – | – | – |
| threonine | – | – | – | – | – | – | – |
| oxoproline | – | – | – | – | – | – | – |
| 2,3,5-trihydroxypyrazine | – | – | – | – | – | – | – |
| ribose | – | – | – | – | – | – | – |
| quinic acid | – | – | – | – | – | – | – |
| creatinine | – | – | – | – | – | – | – |
| kynurenine | – | – | – | – | – | – | – |
| aminomalonic acid | – | – | – | – | – | – | – |
| beta-mannosylglycerate | – | – | – | – | – | – | – |
| fucose | – | – | – | – | – | – | – |
| glutaric acid | – | – | – | – | – | – | – |
| butane-2,3-diol | – | – | – | – | – | – | – |
| 1-monostearin | – | – | – | – | – | – | – |
| trans-4-hydroxyproline | – | – | – | – | – | – | – |
| threitol | – | – | – | – | – | – | – |
| conduritol-beta-epoxide | – | – | – | – | – | – | – |
| threonine | – | – | – | – | – | – | – |
| oxoproline | – | – | – | – | – | – | – |
| citrulline | – | – | – | – | – | – | – |
| 2,3-dihydroxybutanoic acid | – | – | – | – | – | – | – |
| conduritol-beta-epoxide | – | – | – | – | – | – | – |
| heptadecanoic acid | – | – | – | – | – | – | – |
| urea | – | – | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – | – |
| cyano-l-alanine | – | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – | – |
| 3-aminoisobutyric acid | – | – | – | – | – | – | – |
| N-acetylglucosamine | – | – | – | – | – | – | – |
| butane-2,3-diol | – | – | – | – | – | – | – |
| hydroxylamine | – | – | – | – | – | – | – |
| N-acetylglycine | – | – | – | – | – | – | – |
| stigmasterol | – | – | – | – | – | – | – |
| cysteine | – | – | – | – | – | – | – |
| erythritol | – | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – | – |
| tocopherol alpha | – | – | – | – | – | – | – |
| arachidic acid | – | – | – | – | – | – | – |
| N-acetylglycine | – | – | – | – | – | – | – |
| 1-monostearin | – | – | – | – | – | – | – |
| glyoxalurea | – | – | – | – | – | – | – |
| shikimic acid | – | – | – | – | – | – | – |
| uric acid | – | – | – | – | – | – | – |
| adenosine-5-phosphate | – | – | – | – | – | – | – |
| behenic acid | – | – | – | – | – | – | – |
| threonic acid | – | – | – | – | – | – | – |
| trihydroxypyrazine | – | – | – | – | – | – | – |
| urea | – | – | – | – | – | – | – |
| N-acetylglutamate | – | – | – | – | – | – | – |
| capric acid | – | – | – | – | – | – | – |
| 2-hydroxyvaleric acid | – | – | – | – | – | – | – |
| kynurenine | – | – | – | – | – | – | – |
| methionine sulfoxide | – | – | – | – | – | – | – |
| pseudo uridine | – | – | – | – | – | – | – |
| pseudo uridine | – | – | – | – | – | – | – |
| 2-hydroxyvaleric acid | – | – | – | – | – | – | – |
| deoxytetronic acid | – | – | – | – | – | – | – |
| levanbiose | – | – | – | – | – | – | – |
| arabinose | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| xylitol | – | – | – | – | – | – | – |
| 2-aminoadipic acid | – | – | – | – | – | – | – |
| aconitic acid | – | – | – | – | – | – | – |
| uric acid | – | – | – | – | – | – | – |
| parabanic acid | – | – | – | – | – | – | – |
| xylose | – | – | – | – | – | – | – |
| paracetamol | – | – | – | – | – | – | – |
| lignoceric acid | – | – | – | – | – | – | – |
| threonine | – | – | – | – | – | – | – |
| beta-alanine | – | – | – | – | – | – | – |
| glyceric acid | – | – | – | – | – | – | – |
| N-acetylglycine | – | – | – | – | – | – | – |
| pelargonic acid | – | – | – | – | – | – | – |
| 2-hydroxybutanoic acid | – | – | – | – | – | – | – |
| nicotinic acid | – | – | – | – | – | – | – |
| conduritol-beta-epoxide | – | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – | – |
| phenylethylamine | – | – | – | – | – | – | – |
| N-acetylglycine | – | – | – | – | – | – | – |
| 1-monoolein | – | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – | – |
| methylhexadecanoic acid | – | – | – | – | – | – | – |
| azelaic acid | – | – | – | – | – | – | – |
| isoleucine | – | – | – | – | – | – | – |
| oleic acid | – | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – | – |
| arabitol | – | – | – | – | – | – | – |
| 2-ketoisocaproic acid | – | – | – | – | – | – | – |
| capric acid | – | – | – | – | – | – | – |
| beta-glycerolphosphate | – | – | – | – | – | – | – |
| tryptophan | – | – | – | – | – | – | – |
| arachidonic acid | – | – | – | – | – | – | – |
| pimelic acid | – | – | – | – | – | – | – |
| proline | – | – | – | – | – | – | – |
| N-methylalanine | – | – | – | – | – | – | – |
| tocopherol alpha | – | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – | – |
| threonic acid | – | – | – | – | – | – | – |
| proline | – | – | – | – | – | – | – |
| taurine | – | – | – | – | – | – | – |
| arachidic acid | – | – | – | – | – | – | – |
| 5-methoxytryptamine | – | – | – | – | – | – | – |
| arabinose | – | – | – | – | – | – | – |
| maleimide | – | – | – | – | – | – | – |
| octadecanol | – | – | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – | – |
| lactic acid | – | – | – | – | – | – | – |
| deoxytetronic acid | – | – | – | – | – | – | – |
| fructose | – | – | – | – | – | – | – |
| methylhexadecanoic acid | – | – | – | – | – | – | – |
| benzylalcohol | – | – | – | – | – | – | – |
| methanolphosphate | – | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – | – |
| valine | – | – | – | – | – | – | – |
| alpha ketoglutaric acid | – | – | – | – | – | – | – |
| pyrophosphate | – | – | – | – | – | – | – |
| lignoceric acid | – | – | – | – | – | – | – |
| asparagine | – | – | – | – | – | – | – |
| paracetamol | – | – | – | – | – | – | – |
| valine | – | – | – | – | – | – | – |
| 2-hydroxybutanoic acid | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| salicylaldehyde | – | – | – | – | – | – | – |
| arabitol | – | – | – | – | – | – | – |
| 2-oxogluconic acid | – | – | – | – | – | – | – |
| cytidine-5-diphosphate | – | – | – | – | – | – | – |
| pelargonic acid | – | – | – | – | – | – | – |
| alpha ketoglutaric acid | – | – | – | – | – | – | – |
| ribose | – | – | – | – | – | – | – |
| kynurenine | – | – | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – | – |
| cholesterol | – | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – | – |
| aconitic acid | – | – | – | – | – | – | – |
| aminomalonic acid | – | – | – | – | – | – | – |
| 1-monoolein | – | – | – | – | – | – | – |
| nicotinic acid | – | – | – | – | – | – | – |
| oxoproline | – | – | – | – | – | – | – |
| palmitoleic acid | – | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – | – |
| isolinoleic acid | – | – | – | – | – | – | – |
| leucine | – | – | – | – | – | – | – |
| sorbitol | – | – | – | – | – | – | – |
| lysine | – | – | – | – | – | – | – |
| arabinose | – | – | – | – | – | – | – |
| benzoic acid | – | – | – | – | – | – | – |
| isolinoleic acid | – | – | – | – | – | – | – |
| myo-inositol | – | – | – | – | – | – | – |
| methionine | – | – | – | – | – | – | – |
| linolenic acid | – | – | – | – | – | – | – |
| glutaric acid | – | – | – | – | – | – | – |
| pseudo uridine | – | – | – | – | – | – | – |
| pseudo uridine | – | – | – | – | – | – | – |
| proline | – | – | – | – | – | – | – |
| 3-hydroxybutanoic acid | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| mannitol | – | – | – | – | – | – | – |
| glycine | – | – | – | – | – | – | – |
| xylose | – | V | – | Bin_225393+aspartate+xylose+glutamate=0.820 (0.729, 0.911) Bin_225393+aspartate+xylose=0.806 (0.711, 0.901) | 76.7 Bin_225393+aspartate+xylose=74.4 | 23.3 Bin_225393+aspartate+xylose=53.5 | 50.0 Bin_225393+aspartate+xylose=67.4 |
| gamma-glutamyl-valine | – | – | – | – | – | – | – |
| ribitol | – | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – | – |
| ethanolamine | – | – | – | – | – | – | – |
| beta-sitosterol | – | – | – | – | – | – | – |
| 2-hydroxyglutaric acid | – | – | – | – | – | – | – |
| parabanic acid | – | – | – | – | – | – | – |
| glucose | – | – | – | – | – | – | – |
| gluconic acid | – | – | – | – | – | – | – |
| salicylic acid | – | – | – | – | – | – | – |
| azelaic acid | – | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – | – |
| dihydro-3-coumaric acid | – | – | – | – | – | – | – |
| 2-oxogluconic acid | – | – | – | – | – | – | – |
| phenylacetic acid | – | – | – | – | – | – | – |
| cysteine-glycine | – | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – | – |
| threitol | – | – | – | – | – | – | – |
| xylose | – | – | – | – | – | – | – |
| salicylaldehyde | – | – | – | – | – | – | – |
| xanthine | – | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – | – |
| inosine | – | – | – | – | – | – | – |
| fucose | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| N-acetylmannosamine | – | – | – | – | – | – | – |
| aspartate | – | – | – | – | – | – | – |
| nicotinic acid | – | – | – | – | – | – | – |
| ribitol | – | – | – | – | – | – | – |
| 1-monopalmitin | – | – | – | – | – | – | – |
| lactamide | – | – | – | – | – | – | – |
| glycerol-3-galactoside | – | – | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – | – |
| saccharic acid | – | – | – | – | – | – | – |
| glucose | – | – | – | – | – | – | – |
| 2-deoxytetronic acid | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| methionine sulfoxide | – | – | – | – | – | – | – |
| 5-hydroxynorvaline | – | – | – | – | – | – | – |
| 2-deoxyerythritol | – | – | – | – | – | – | – |
| creatinine | – | – | – | – | – | – | – |
| 3-hydroxybutanoic acid | – | – | – | – | – | – | – |
| erythritol | – | – | – | – | – | – | – |
| linolenic acid | – | – | – | – | – | – | – |
| tyrosine | – | – | – | – | – | – | – |
| asparagine | – | – | – | – | – | – | – |
| mannitol | – | – | – | – | – | – | – |
| 3-hydroxybutanoic acid | – | – | – | – | – | – | – |
| asparagine | – | – | – | – | – | – | – |
| hippuric acid | – | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – | – |
| beta-mannosylglycerate | – | – | – | – | – | – | – |
| trihydroxypyrazine | – | – | – | – | – | – | – |
| methanolphosphate | – | – | – | – | – | – | – |
| 3-hydroxybutanoic acid | – | – | – | – | – | – | – |
| benzoic acid | – | – | – | – | – | – | – |
| uric acid | – | – | – | – | – | – | – |
| 3-phosphoglycerate | – | – | – | – | – | – | – |
| glucuronic acid | – | – | – | – | – | – | – |
| glutaric acid | – | – | – | – | – | – | – |
| aminomalonic acid | – | – | – | – | – | – | – |
| 6-deoxyglucitol | – | – | – | – | – | – | – |
| mannitol | – | – | – | – | – | – | – |
| glycerol-alpha-phosphate | – | – | – | – | – | – | – |
| ethanolamine | – | – | – | – | – | – | – |
| pelargonic acid | – | – | – | – | – | – | – |
| acetophenone | – | – | – | – | – | – | – |
| palmitoleic acid | – | – | – | – | – | – | – |
| inosine | – | – | – | – | – | – | – |
| threose | – | – | – | – | – | – | – |
| 2-hydroxybutanoic acid | – | – | – | – | – | – | – |
| arachidic acid | – | – | – | – | – | – | – |
| maltose | – | V | – | 0.617 (0.496, 0.738) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 55.8 | 69.8 | 62.8 |
| aminomalonic acid | – | – | – | – | – | – | – |
| fumaric acid | – | – | – | – | – | – | – |
| linolenic acid | – | – | – | – | – | – | – |
| pyruvic acid | – | – | – | – | – | – | – |
| adipic acid | – | – | – | – | – | – | – |
| shikimic acid | – | – | – | – | – | – | – |
| 2-hydroxyhippuric acid | – | – | – | – | – | – | – |
| benzoic acid | – | – | – | – | – | – | – |
| oleic acid | – | – | – | – | – | – | – |
| parabanic acid | – | – | – | – | – | – | – |
| glucose | – | – | – | – | – | – | – |
| lysine | – | – | – | – | – | – | – |
| erythrose | – | – | – | – | – | – | – |
| 2-ketoisocaproic acid | – | – | – | – | – | – | – |
| arachidonic acid | – | – | – | – | – | – | – |
| heptadecanoic acid | – | – | – | – | – | – | – |
| 1-monostearin | – | – | – | – | – | – | – |
| cysteine-glycine | – | – | – | – | – | – | – |
| lignoceric acid | – | – | – | – | – | – | – |
| valine | – | – | – | – | – | – | – |
| glucuronic acid | – | – | – | – | – | – | – |
| salicylic acid | – | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – | – |
| naproxen | – | – | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – | – |
| 1,5-anhydroglucitol | – | – | – | – | – | – | – |
| histidine | – | – | – | – | – | – | – |
| cystine | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 58.1 maltose+maltotriose+cystine=69.8 | 79.1 maltose+maltotriose+cystine=69.8 | 68.6 maltose+maltotriose+cystine=69.8 |
| taurine | – | – | – | – | – | – | – |
| 3-phosphoglycerate | – | – | – | – | – | – | – |
| serine | – | – | – | – | – | – | – |
| gamma-glutamyl-valine | – | – | – | – | – | – | – |
| threonic acid | – | – | – | – | – | – | – |
| 2-hydroxyhippuric acid | – | – | – | – | – | – | – |
| glyceric acid | – | – | – | – | – | – | – |
| phosphoethanolamine | – | – | – | – | – | – | – |
| N-acetylglutamate | – | – | – | – | – | – | – |
| allantoic acid | – | – | – | – | – | – | – |
| cellobiotol | – | – | – | – | – | – | – |
| 1-monostearin | – | – | – | – | – | – | – |
| maltotriose | – | – | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – | – |
| isoleucine | – | – | – | – | – | – | – |
| 2-deoxyerythritol | – | – | – | – | – | – | – |
| heptadecanoic acid | – | – | – | – | – | – | – |
| 5-methoxytryptamine | – | – | – | – | – | – | – |
| 2-hydroxyhippuric acid | – | – | – | – | – | – | – |
| caprylic acid | – | – | – | – | – | – | – |
| gamma-tocopherol | – | – | – | – | – | – | – |
| indole-3-acetate | – | – | – | – | – | – | – |
| tocopherol alpha | – | – | – | – | – | – | – |
| gamma-tocopherol | – | – | – | – | – | – | – |
| glycerol-alpha-phosphate | – | – | – | – | – | – | – |
| nicotinic acid | – | – | – | – | – | – | – |
| serine | – | – | – | – | – | – | – |
| inosine | – | – | – | – | – | – | – |
| sucrose | – | – | – | – | – | – | – |
| xanthine | – | – | – | – | – | – | – |
| pipecolic acid | – | – | – | – | – | – | – |
| 2-hydroxyglutaric acid | – | – | – | – | – | – | – |
| glucose | – | – | – | – | – | – | – |
| naproxen | – | – | – | – | – | – | – |
| glycine | – | – | – | – | – | – | – |
| citrulline | – | – | – | – | – | – | – |
| guanosine | – | – | – | – | – | – | – |
| oleic acid | – | – | – | – | – | – | – |
| trans-4-hydroxyproline | – | – | – | – | – | – | – |
| urea | – | – | – | – | – | – | – |
| ethanolamine | – | – | – | – | – | – | – |
| fumaric acid | – | – | – | – | – | – | – |
| aconitic acid | – | – | – | – | – | – | – |
| 1,5-anhydroglucitol | – | – | – | – | – | – | – |
| 2,3-dihydroxybutanoic acid | – | – | – | – | – | – | – |
| 5-methoxytryptamine | – | – | – | – | – | – | – |
| erythrose | – | – | – | – | – | – | – |
| fructose | – | – | – | – | – | – | – |
| caprylic acid | – | – | – | – | – | – | – |
| glutamic acid | – | – | – | – | – | – | – |
| lactic acid | – | – | – | – | – | – | – |
| glyceric acid | – | – | – | – | – | – | – |
| linoleic acid | – | – | – | – | – | – | – |
| beta-alanine | – | – | – | – | – | – | – |
| creatinine | – | – | – | – | – | – | – |
| gluconic acid | – | – | – | – | – | – | – |
| palmitoleic acid | – | – | – | – | – | – | – |
| 6-deoxyglucitol | – | – | – | – | – | – | – |
| inosine 5'-monophosphate | – | – | – | – | – | – | – |
| linoleic acid | – | – | – | – | – | – | – |
| methionine sulfoxide | – | – | – | – | – | – | – |
| arachidonic acid | – | – | – | – | – | – | – |
| palmitoleic acid | – | – | – | – | – | – | – |
| phenylacetic acid | – | – | – | – | – | – | – |
| quinic acid | – | – | – | – | – | – | – |
| glutamine | – | – | – | – | – | – | – |
| alpha ketoglutaric acid | – | – | – | – | – | – | – |
| glycerol-3-galactoside | – | – | – | – | – | – | – |
| glycerol-alpha-phosphate | – | – | – | – | – | – | – |
| xanthine | – | – | – | – | – | – | – |
| azelaic acid | – | – | – | – | – | – | – |
| glyoxalurea | – | – | – | – | – | – | – |
| isothreonic acid | – | – | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – | – |
| 2-hydroxybutanoic acid | – | – | – | – | – | – | – |
| 5-hydroxynorvaline | – | – | – | – | – | – | – |
| cholesterol | – | – | – | – | – | – | – |
| isothreonic acid | – | – | – | – | – | – | – |
| threose | – | – | – | – | – | – | – |
| 2-hydroxyhippuric acid | – | – | – | – | – | – | – |
| arachidonic acid | – | – | – | – | – | – | – |
| caprylic acid | – | – | – | – | – | – | – |
| cytidine-5-diphosphate | – | – | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – | – |
| ornithine | – | – | – | – | – | – | – |
| oxoproline | – | – | – | – | – | – | – |
| tagatose | – | – | – | – | – | – | – |
| xanthine | – | – | – | – | – | – | – |
| 2-hydroxyglutaric acid | – | – | – | – | – | – | – |
| glycerol-alpha-phosphate | – | – | – | – | – | – | – |
| malic acid | – | – | – | – | – | – | – |
| maltose | – | – | – | – | – | – | – |
| N-acetylglutamate | – | – | – | – | – | – | – |
| phenylalanine | – | – | – | – | – | – | – |
| phosphoethanolamine | – | – | – | – | – | – | – |
| 5-hydroxynorvaline | – | – | – | – | – | – | – |
| aspartate | – | – | – | – | – | – | – |
| citrulline | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 55.8 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=65.1 | 76.7 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=81.4 | 66.3 |
| fructose | – | – | – | – | – | – | – |
| fructose | – | – | – | – | – | – | – |
| glutamic acid | – | – | – | – | – | – | – |
| lysine | – | – | – | – | – | – | – |
| maltotriose | – | – | – | – | – | – | – |
| maltotriose | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 79.1 maltose+maltotriose=67.4 | 48.8 maltose+maltotriose=59.3 | 64 maltose+maltotriose=63.4 |
| asparagine | – | – | – | – | – | – | – |
| histidine | – | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – | – |
| malic acid | – | – | – | – | – | – | – |
| salicylic acid | – | – | – | – | – | – | – |
| stigmasterol | – | – | – | – | – | – | – |
| threonic acid | – | – | – | – | – | – | – |
| cystine | – | – | – | – | – | – | – |
| cystine | – | – | – | – | – | – | – |
| dodecanol | – | – | – | – | – | – | – |
| hippuric acid | – | – | – | – | – | – | – |
| malic acid | – | – | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – | – |
| pyruvic acid | – | – | – | – | – | – | – |
| salicylic acid | – | – | – | – | – | – | – |
| tagatose | – | – | – | – | – | – | – |
| tryptophan | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 50.6 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=77.1 |
| 3-phosphoglycerate | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 69.9 maltose+maltotriose+cystine+3-Phosphoglycerate=76.5 |
| adenosine-5-phosphate | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 68.7 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=75.3 |
| adenosine-5-phosphate | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 67.4 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=64.0 | 76.7 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=90.7 | 72.1 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=77.3 |
| aspartate | – | V | – | 0.741 (0.633, 0.848) Bin_225393+aspartate+xylose+glutamate=0.874 (0.800, 0.947) Bin_225393+aspartate+xylose=0.864 (0.787, 0.942) | – | – | 63.8 Bin_225393+aspartate=68.1 |
| aspartate | – | V | – | 0.855 (0.771, 0.939) Bin_225393+aspartate+xylose+glutamate=0.820 (0.729, 0.911) Bin_225393+aspartate+xylose=0.806 (0.711, 0.901) | 67.4 Bin_225393+aspartate=70.9 | 95.4 Bin_225393+aspartate=74.4 | 68.1 Bin_225393+aspartate=72.2 |
| cellobiotol | – | V | – | – | – | – | 71.1 |
| citrulline | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 67.5 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=79.5 |
| cystine | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 66.3 maltose+maltotriose+cystine=75.9 |
| glutamic acid | – | – | – | – | – | – | – |
| glutamic acid | – | – | – | – | – | – | – |
| glutamine | – | – | – | – | – | – | – |
| glutamine | – | – | – | – | – | – | – |
| hippuric acid | – | – | – | – | – | – | – |
| inosine | – | – | – | – | – | – | – |
| lactamide | – | – | – | – | – | – | – |
| lactamide | – | – | – | – | – | – | – |
| lactic acid | – | – | – | – | – | – | – |
| lactic acid | – | – | – | – | – | – | – |
| maltose | – | – | – | – | – | – | – |
| maltose | – | V | – | 0.741 (0.629, 0.853) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 72.3 |
| maltotriose | – | V | – | maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 71.1 maltose+maltotriose=71.7 |
| ornithine | – | – | – | – | – | – | – |
| phenylalanine | – | – | – | – | – | – | – |
| pyrophosphate | – | V | – | 0.744 (0.637, 0.852) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955) | – | – | 66.3 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=77.1 |
| pyrophosphate | – | V | – | 0.807 (0.710, 0.904) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789) | 60.5 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=64.0 | 95.4 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=87.2 | 77.9 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=75.6 |
| pyruvic acid | – | – | – | – | – | – | – |
| taurine | – | – | – | – | – | – | – |
| taurine | – | – | – | – | – | – | – |
| xylose | – | V | – | Bin_225393+aspartate+xylose+glutamate=0.874 (0.800, 0.947) Bin_225393+aspartate+xylose=0.864 (0.787, 0.942) | – | – | 53.8 Bin_225393+aspartate+xylose=68.8 |
| 1-monoolein | – | – | – | – | – | – | – |
| 1-monoolein | – | – | – | – | – | – | – |
| 2-aminoadipic acid | – | – | – | – | – | – | – |
| 2-aminoadipic acid | – | – | – | – | – | – | – |
| 2-oxogluconic acid | – | – | – | – | – | – | – |
| 2-oxogluconic acid | – | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – | – |
| 5-aminovaleric acid lactame | – | – | – | – | – | – | – |
| 5-aminovaleric acid lactame | – | – | – | – | – | – | – |
| 6-deoxyglucitol | – | – | – | – | – | – | – |
| 6-deoxyglucitol | – | – | – | – | – | – | – |
| allantoic acid | – | – | – | – | – | – | – |
| allantoic acid | – | – | – | – | – | – | – |
| beta-glycerolphosphate | – | – | – | – | – | – | – |
| beta-glycerolphosphate | – | – | – | – | – | – | – |
| beta-mannosylglycerate | – | – | – | – | – | – | – |
| beta-mannosylglycerate | – | – | – | – | – | – | – |
| beta-sitosterol | – | – | – | – | – | – | – |
| beta-sitosterol | – | – | – | – | – | – | – |
| butane-2,3-diol | – | – | – | – | – | – | – |
| butane-2,3-diol | – | – | – | – | – | – | – |
| cellobiotol | – | – | – | – | – | – | – |
| cellobiotol | – | – | – | – | – | – | – |
| cyano-l-alanine | – | – | – | – | – | – | – |
| cyano-l-alanine | – | – | – | – | – | – | – |
| cytidine-5-diphosphate | – | – | – | – | – | – | – |
| cytidine-5-diphosphate | – | – | – | – | – | – | – |
| deoxytetronic acid | – | – | – | – | – | – | – |
| deoxytetronic acid | – | – | – | – | – | – | – |
| deoxythreittol | – | – | – | – | – | – | – |
| deoxythreittol | – | – | – | – | – | – | – |
| dodecanol | – | – | – | – | – | – | – |
| dodecanol | – | – | – | – | – | – | – |
| erythrose | – | – | – | – | – | – | – |
| erythrose | – | – | – | – | – | – | – |
| galactonic acid | – | – | – | – | – | – | – |
| galactonic acid | – | – | – | – | – | – | – |
| galactose-6-phosphate | – | – | – | – | – | – | – |
| galactose-6-phosphate | – | – | – | – | – | – | – |
| gamma-glutamyl-valine | – | – | – | – | – | – | – |
| gamma-glutamyl-valine | – | – | – | – | – | – | – |
| glyoxalurea | – | – | – | – | – | – | – |
| glyoxalurea | – | – | – | – | – | – | – |
| guanosine | – | – | – | – | – | – | – |
| guanosine | – | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – | – |
| inosine 5'-monophosphate | – | – | – | – | – | – | – |
| inosine 5'-monophosphate | – | – | – | – | – | – | – |
| isolinoleic acid | – | – | – | – | – | – | – |
| isolinoleic acid | – | – | – | – | – | – | – |
| lathosterol | – | – | – | – | – | – | – |
| lathosterol | – | – | – | – | – | – | – |
| levanbiose | – | – | – | – | – | – | – |
| levanbiose | – | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – | – |
| N-acetylglucosamine | – | – | – | – | – | – | – |
| N-acetylglucosamine | – | – | – | – | – | – | – |
| N-acetylmannosamine | – | – | – | – | – | – | – |
| N-acetylmannosamine | – | – | – | – | – | – | – |
| octadecanol | – | – | – | – | – | – | – |
| octadecanol | – | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – | – |
| phenylacetic acid | – | – | – | – | – | – | – |
| phenylacetic acid | – | – | – | – | – | – | – |
| phosphoethanolamine | – | – | – | – | – | – | – |
| phosphoethanolamine | – | – | – | – | – | – | – |
| pimelic acid | – | – | – | – | – | – | – |
| pimelic acid | – | – | – | – | – | – | – |
| ribitol | – | – | – | – | – | – | – |
| ribitol | – | – | – | – | – | – | – |
| ribose | – | – | – | – | – | – | – |
| ribose | – | – | – | – | – | – | – |
| salicylaldehyde | – | – | – | – | – | – | – |
| salicylaldehyde | – | – | – | – | – | – | – |
| sorbitol | – | – | – | – | – | – | – |
| sorbitol | – | – | – | – | – | – | – |
| stigmasterol | – | – | – | – | – | – | – |
| stigmasterol | – | – | – | – | – | – | – |
| threose | – | – | – | – | – | – | – |
| threose | – | – | – | – | – | – | – |
| trihydroxypyrazine | – | – | – | – | – | – | – |
| trihydroxypyrazine | – | – | – | – | – | – | – |
Paper graphical summary
