Data for (Study ST003700)
(Analysis AN006070)Values for each metabolite have been scaled by dividing by the mean across all factors Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study| Metabolite | F1 | F2 | F3 | F4 | F5 | F6 |
|---|---|---|---|---|---|---|
| 1,1-Dimethyl-4-phenylpiperazinium | 0.0737 | 0.1060 | 3.4445 | 0.1591 | 0.4559 | 0.3887 |
| 1,2-dihydroxyheptadec-16-yn-4-yl acetate | 1.8527 | NA | 1.2578 | 0.2887 | 1.0932 | 0.9455 |
| 1-(2-hydroxy-3-methyl)-butyl-hydrocotarnine | 0.3726 | NA | 0.8570 | 1.3216 | 0.2780 | 2.3570 |
| 1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol | 1.3424 | 0.5841 | 0.8275 | 1.2326 | 1.0853 | 0.9281 |
| 14-deoxy-11,12-dihydroandrographolide | 0.6076 | 0.3589 | 1.2076 | NA | 2.1465 | NA |
| 1-Aminocyclopropane-1-carboxylic acid | 1.4120 | 0.5630 | 0.8943 | 1.1451 | 1.0136 | 0.9720 |
| 1-Benzylimidazole | 0.5192 | 0.4754 | 1.0322 | 0.6261 | 1.3024 | 1.9397 |
| 1-Isothiocyanato-7-(methylsulfinyl)-heptane | 1.6510 | 0.3003 | 1.3167 | 1.0343 | 0.9639 | 0.5938 |
| 1-Isothiocyanato-7-(methylsulfinyl)-heptane_2 | 1.1939 | 0.1799 | 0.3737 | 0.9720 | 1.4318 | 1.8558 |
| 1-Isothiocyanato-7-(methylsulfinyl)-heptane_3 | 1.5099 | 0.2887 | 2.3096 | 0.1492 | 0.4776 | 0.9526 |
| 1-Isothiocyanato-7-(methylsulfinyl)-heptane_4 | 1.0993 | NA | 0.5266 | NA | NA | 1.5980 |
| 1-Methylhistamine | 0.3851 | 3.2685 | 0.6200 | 0.3623 | 0.5529 | 0.8111 |
| 1-Methylhistamine_2 | 0.6523 | 0.3466 | 0.7892 | 0.7175 | 0.3857 | 3.1087 |
| ((1S,9aR)-octahydro-1H-quinolizin-1-yl)methanamine | 0.9253 | 0.4652 | 1.5431 | 1.2005 | 0.3242 | 1.5416 |
| 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one | 1.2127 | 0.2734 | 0.5723 | 1.2058 | 1.1798 | 0.8036 |
| 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one | 1.6407 | 0.4452 | NA | NA | 1.2559 | NA |
| 2,6-Dimethoxyquinone | 1.6288 | 0.1803 | 0.9913 | 1.1547 | 0.7538 | 1.2911 |
| 2,6-Dimethoxyquinone_2 | 1.5312 | 0.2682 | 1.1872 | 0.9413 | 0.8568 | 1.2153 |
| 2,6-Dimethoxyquinone_3 | 0.9955 | 1.2918 | 0.4821 | 1.1677 | 1.0960 | 0.9669 |
| 2-AMINOPHENOL | 0.2423 | 1.2978 | 1.3045 | 0.5400 | 1.4118 | 1.2646 |
| 2^-Deoxycytidine | 1.9420 | 0.2594 | 0.5860 | 0.5717 | 1.4960 | 0.5419 |
| (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide | 0.7318 | 0.5727 | 0.1966 | 1.1392 | 2.7580 | 0.3014 |
| 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one | 0.7281 | 0.2035 | 0.8140 | 1.3886 | 0.5044 | 2.8767 |
| 2`-Methylacetanilide | 0.7425 | 0.4552 | 0.9393 | 0.9138 | 1.7555 | 1.0848 |
| 2-Phenylacetamide | 1.1706 | 0.7825 | 1.4796 | 0.7156 | 1.0822 | 0.7695 |
| (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one | 2.1174 | 0.0114 | 0.8494 | 1.2414 | 0.3791 | 0.4754 |
| (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one_2 | 3.1030 | 0.0119 | 0.4186 | 1.0189 | 0.5415 | 0.4902 |
| (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one | 0.9089 | 0.2988 | 2.7662 | 1.0572 | 0.6151 | 0.4304 |
| (2R,3R)-3,7,4^-Trihydroxy-5-methoxy-8-prenylflavanone | 1.8812 | NA | 0.1188 | NA | NA | NA |
| [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate | 1.1436 | 0.6149 | NA | 1.1473 | 0.5917 | 1.6613 |
| (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one | 1.1141 | 1.1158 | 0.5741 | 0.8911 | 1.3102 | 0.9947 |
| [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate | 0.9892 | 0.6485 | NA | 0.3136 | 1.9817 | 0.1524 |
| 3,4-Dihydrocoumarin | 0.6284 | 0.3817 | 2.5741 | 0.8048 | 0.4936 | 0.9937 |
| 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid | 1.2684 | 0.3369 | 1.9452 | 0.7316 | 0.8253 | 0.6273 |
| 3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid | 2.0002 | 0.0996 | 0.7775 | 1.7602 | 0.3404 | 0.7470 |
| 3-Acetylindole | 2.0200 | 0.0395 | 2.3447 | 0.0543 | 0.2009 | 0.6042 |
| 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione | 0.9204 | 0.7015 | 1.8610 | 0.8326 | 0.7345 | 1.2011 |
| (3aR,3a1S,5S,5aS,10bS)-methyl 6-acetyl-3a-ethyl-2,3,3a,3a1,4,5,5a,6,11,12-decahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate | 1.5956 | NA | NA | 0.5191 | 1.3592 | 1.1286 |
| (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate | 1.9616 | NA | NA | NA | NA | 0.0384 |
| 3-hydroxy-1,2-dimethylpyridin-4(1H)-one | 1.0726 | 0.2224 | 0.8439 | 0.5616 | 1.1569 | 1.9558 |
| 3-Hydroxypyridine | 1.8740 | 0.1496 | 0.1511 | 1.2072 | 0.5361 | 1.7421 |
| 3-Methylhistidine | 0.1477 | 1.5423 | 1.4159 | 0.7312 | 0.1586 | 2.4464 |
| 3-Methylhistidine_2 | 0.0632 | 0.6911 | 0.3184 | 0.6072 | 2.9468 | 0.7346 |
| 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid | 1.5518 | 0.0462 | NA | 0.1628 | 1.6801 | 0.1988 |
| (3S,3^R)-3^-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2^-oxirane]-2,5-dione | 1.7701 | 0.1750 | 0.9285 | 0.4958 | 0.1355 | 1.9477 |
| 3-Ureidopropionic acid | 1.0971 | 0.5878 | 0.8956 | 1.1472 | 1.0998 | 1.1725 |
| 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid | 0.4546 | 2.0341 | 0.5243 | 0.8456 | 1.0833 | 1.1559 |
| 4-(5-(3-(2-fluorophenyl)-4,8-dioxo-4,8,9,10-tetrahydropyrano[2,3-f]chromen-10-yl)furan-2-yl)benzoic acid | 0.8600 | 0.5238 | 0.7202 | 1.3643 | 1.1922 | 1.1540 |
| 4,7-Phenanthroline | 1.0590 | 0.8162 | 1.2077 | 0.8951 | 1.0204 | 1.0017 |
| 4-aminovaleric acid betaine | 0.5323 | 1.2488 | 0.7151 | 0.6633 | 1.1377 | 1.7028 |
| 4-aminovaleric acid betaine_2 | 0.5398 | 1.4969 | 0.3099 | 0.7780 | 1.3278 | 1.5475 |
| 4-(Dimethylamino)pyridine | 0.6345 | 0.6407 | 1.2391 | 1.1108 | 0.8291 | 1.5458 |
| 4-Guanidinobutyric acid | 0.8150 | 0.4796 | 1.0131 | 0.9596 | 1.0514 | 1.6813 |
| 4H-chromen-4-one | 0.7849 | 0.7729 | 1.1447 | 0.8667 | 1.3199 | 1.1110 |
| 4-hydroxy-4-(pyridin-2-yl)butan-2-one | 0.4616 | 1.9259 | 0.9457 | 0.7017 | 0.5016 | 1.4635 |
| 4-Hydroxy-6-methyl-2-pyrone | 1.0205 | 0.5843 | 0.6067 | 0.2364 | 2.0066 | 1.1569 |
| 4-Hydroxy-6-methyl-2-pyrone_2 | NA | NA | NA | NA | NA | NA |
| 4-Hydroxy-6-Methylpyran-2-One | 1.2298 | 0.9516 | 0.5716 | 0.9944 | 1.1994 | 1.0532 |
| 4-Methylethcathinone | 0.8767 | 0.6539 | 1.2960 | 0.7750 | 1.1816 | 1.1475 |
| 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid | 0.1711 | NA | 0.1569 | 0.1054 | 0.1356 | 5.3255 |
| 5,6-Dihydro-5-methyluracil | 0.7074 | 0.9450 | 0.4602 | 0.9699 | 1.2577 | 1.6598 |
| 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one | 1.0040 | 1.0037 | 0.9354 | 0.8800 | 1.2296 | 0.9481 |
| 5-Methylcytosine | 0.2695 | NA | 3.8968 | 0.1186 | 0.5611 | 0.0662 |
| 5^-Methylthioadenosine | 1.9666 | 0.4795 | 0.6211 | 1.2875 | 0.5196 | 1.0269 |
| 5-O-Methylgenistein | 0.5286 | 1.8412 | 0.5867 | 0.9300 | 1.0396 | 1.0738 |
| 6,4^-Dihydroxyflavone | 1.0611 | 0.5616 | 1.0910 | 1.2263 | 1.1296 | 0.9304 |
| 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one | 0.8465 | 0.1221 | 2.2123 | 0.8238 | 1.2483 | 0.7922 |
| 7,8-dimethoxy-benzo[d][1,2]oxazin-1-one | 0.4670 | 0.3693 | 1.9071 | 0.5540 | 1.9254 | 1.0175 |
| 7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | 1.0557 | 0.9897 | 0.5035 | 1.0236 | 1.5178 | 0.9098 |
| 7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one_2 | 1.0476 | 1.0386 | 0.4933 | 1.0103 | 1.5141 | 0.8961 |
| 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one | 1.1308 | 0.7528 | 1.3585 | 1.1412 | 0.9913 | 0.6253 |
| Acetylcarnitine | 0.9600 | 0.9581 | 0.8505 | 0.8869 | 1.5836 | 0.7607 |
| Acetylcitrulline | 0.0680 | 2.7748 | 0.5853 | 0.7549 | 0.4805 | 1.3171 |
| Aconine | 0.4012 | 1.0615 | 0.3921 | 0.8978 | 1.6616 | 1.6297 |
| Aconitic Acid | 1.9086 | 0.0818 | 0.7171 | 0.9940 | 0.2713 | 1.1468 |
| ADRENALINE BITARTRATE | 0.8179 | 1.4578 | 0.5928 | 1.0077 | 0.9382 | 1.1992 |
| Alanine | 0.9747 | 0.9136 | 1.1375 | 1.0432 | 0.9515 | 0.9795 |
| Allantoin | 1.1842 | 0.4144 | 1.9695 | 0.8393 | 0.4412 | 0.6830 |
| alpha-Methylene-gamma-butyrolactone | 1.0520 | 1.1084 | 0.5188 | 1.1931 | 1.1459 | 0.9817 |
| Anabasine Hydrochloride | NA | NA | 1.9978 | 0.0006 | 0.0030 | NA |
| Angelicin | 0.6713 | 0.8598 | 1.2224 | 1.0188 | 1.3781 | 0.9386 |
| Aniline | 2.6848 | 0.0515 | 0.3075 | 0.4396 | 0.2000 | 2.4088 |
| Apotoxicarol | 1.4327 | 0.7884 | 0.3272 | 0.9494 | 0.6392 | 1.9197 |
| arborinine | NA | NA | NA | NA | NA | NA |
| beta-D-Fructose 1,6-bisphosphate | 1.1572 | 1.0139 | 1.0839 | 0.8581 | 1.3837 | 0.5412 |
| Bracteatin | 1.5229 | 0.5838 | 1.3456 | 1.0759 | 0.8213 | 0.6506 |
| Butanoic acid | 1.1476 | 0.8155 | 0.9473 | 0.4223 | 1.2452 | 1.4221 |
| Butylamine | 1.5878 | 0.4370 | 0.4637 | 0.4803 | 1.6530 | 1.3782 |
| C11H20N2O5S2 | 1.9947 | 0.2085 | 0.7924 | 1.3646 | 0.7685 | 0.6714 |
| C15H22N2O7S | 0.8995 | NA | NA | 1.2897 | 0.3436 | NA |
| Cafestol | 0.7500 | 0.5348 | 1.9607 | 0.7238 | 1.0825 | 0.9483 |
| Caffeic Acid | 1.1305 | 1.1884 | 1.2785 | 1.0395 | 0.0693 | 0.7169 |
| Caffeoylcholine | 0.7021 | NA | 0.1205 | 0.1623 | 2.8955 | 0.3596 |
| Carbocysteine | 0.5219 | 1.8044 | 0.3966 | 0.9409 | 1.1368 | 1.0787 |
| Cephalexin - Dark Web Drugs | 1.2054 | 0.6633 | 0.9851 | 1.1175 | 1.0499 | 0.9788 |
| Choline | 0.8931 | 0.8375 | 1.4353 | 0.9265 | 0.9849 | 0.9227 |
| Chrysanthemic Acid | 0.5596 | 0.7713 | 1.5802 | 0.8096 | 1.2590 | 0.9823 |
| Chrysin | 3.0501 | 0.0554 | 0.4908 | 0.1896 | 0.0035 | 0.1074 |
| Chrysin_2 | 2.3594 | 0.8139 | 1.1385 | 0.5456 | 0.1928 | 0.0598 |
| Chrysin_3 | 2.7062 | 0.1457 | 1.4828 | 0.2633 | 0.0707 | 0.0854 |
| COTININE | 0.3942 | 0.6296 | 1.8103 | 1.6713 | 0.8045 | 0.6900 |
| Coumaroyl putrescin | NA | NA | 1.0000 | NA | NA | NA |
| Coumaroyl putrescin_2 | NA | NA | 1.2499 | NA | NA | 0.0004 |
| Creatinine | 0.8313 | 1.2191 | 0.8237 | 0.9787 | 1.0340 | 1.1131 |
| Creatinine_2 | 0.9593 | 1.3092 | 0.8526 | 1.0103 | 0.9757 | 0.8928 |
| Creatinine_3 | 0.8086 | 1.3484 | 0.8781 | 1.0405 | 1.0048 | 0.9195 |
| curvularin | 1.3050 | 0.9876 | 0.3020 | 1.0776 | 0.5201 | 1.5920 |
| cyclopeptine | 1.1485 | 0.5368 | 1.2139 | 0.9503 | 1.4779 | 0.6727 |
| CYCLOSERINE | 1.8169 | NA | 0.1135 | 0.3876 | NA | 0.4568 |
| Cytochalasin B - CASMI2016 Category 1 - Challenge 3 | 0.8224 | 0.9966 | 1.0647 | 0.4170 | 1.4582 | 1.2411 |
| Cytosine | 0.6057 | 0.1910 | 0.7923 | 1.2202 | 1.5716 | 1.6193 |
| Desethyl atrazine | 0.8001 | 0.5649 | 1.5572 | 0.8354 | 0.4351 | 1.8074 |
| D-(+)-Glucosamine | 0.4504 | 0.6850 | 1.5164 | 0.3667 | 1.8782 | 1.1033 |
| D-(+)-Glucosamine_2 | 9.9993 | 0.0309 | 0.0102 | 0.1346 | 0.0206 | 1.5500 |
| D-(+)-Glucosamine hydrochloride | 0.6595 | 0.5925 | 0.5684 | 0.3516 | 1.3744 | 2.3721 |
| Difucol Hexamethyl Ether | 0.9471 | 0.5175 | 1.8524 | 0.6837 | 1.0550 | 0.9443 |
| Dihydrozeatin | 0.1962 | 1.5579 | 0.7595 | 0.5081 | 0.8253 | 2.1050 |
| Diphenylsulfoxide | 0.6616 | 0.7256 | 0.7922 | 0.7591 | 2.0998 | 0.9618 |
| Djenkolic Acid | 0.3627 | 0.2109 | 3.1059 | 0.6553 | 0.3947 | 0.5297 |
| DL-Glyceraldehyde 3-phosphate | 1.2843 | 1.1041 | 0.6076 | 1.0358 | 1.1201 | 0.8479 |
| D-(-)-quinic acid | 0.9985 | 1.3078 | 0.7007 | 1.0725 | 0.8390 | 1.0815 |
| Ecgonine | 2.3573 | 0.0669 | 1.1335 | 1.3128 | 0.5123 | 0.6172 |
| Eremantholide A | 1.0423 | 0.4735 | 0.6244 | 1.3785 | 1.5085 | 0.9727 |
| esculetin | 0.3558 | 2.2384 | 0.5153 | 0.6003 | 1.2066 | 0.4815 |
| Fenuron | 0.6517 | 0.6925 | 1.8202 | 0.5969 | 1.2634 | 0.6433 |
| flavone | 2.3703 | 0.2507 | 0.5035 | 1.5660 | 0.5811 | 0.4732 |
| Fluconazole | 0.7006 | 1.3867 | 0.7396 | 0.9715 | 1.0610 | 1.1406 |
| Flurbiprofen (Ansaid) | 0.9961 | 0.4184 | 1.2961 | 1.0458 | 0.8103 | 1.4333 |
| Galactose | 0.4619 | 0.8295 | 0.9644 | 0.1317 | 2.5885 | 1.0239 |
| gamma-Glutamylglutamine | 1.1658 | 0.6566 | 0.9508 | 0.8384 | 1.3543 | 1.0341 |
| gelsemine | 0.2484 | 0.0225 | 3.2650 | 0.0019 | NA | 1.0507 |
| ?-Gentiobiose | 1.0827 | 1.0286 | 0.2618 | 1.0606 | 1.5960 | 0.6808 |
| gibberellic acid | 1.2040 | 0.7226 | 0.8709 | 1.2004 | 0.9803 | 1.0218 |
| Gliquidone | NA | 1.2078 | 0.6531 | 0.5949 | NA | 1.0590 |
| Glucose-1-phosphate | 0.9668 | 1.0645 | 0.6813 | 1.1297 | 1.2797 | 0.8780 |
| Glutamylglycine | 0.8808 | 0.1641 | 1.0901 | 0.5152 | 0.8344 | 2.5154 |
| Glu-Thr | 1.3541 | 0.2398 | 1.4460 | 0.7238 | 0.7657 | 1.4706 |
| Glycine | 1.1512 | 0.6409 | 1.0573 | 1.0980 | 1.0069 | 1.0456 |
| Glycylleucine | 0.7327 | 0.8237 | 0.5599 | 0.6301 | 2.2130 | 1.0406 |
| Gly-Gly-Gly | 0.8941 | 0.6635 | 0.9066 | 1.0350 | 0.8619 | 1.6388 |
| Gramine | 1.0387 | 0.8531 | 1.2393 | 0.8578 | 1.0288 | 0.9823 |
| Guanidinoacetic acid | 1.4239 | 0.5156 | 0.9127 | 1.1713 | 0.8840 | 1.0925 |
| Haematommic Acid, Ethyl Ester | 1.2926 | 0.5196 | 0.6005 | 1.4375 | 1.1330 | 1.0169 |
| Helenine | 0.9937 | 0.5804 | 0.8630 | 1.0859 | 1.1758 | 1.1689 |
| Hexamethylene??bisacetamide | 0.0872 | 0.1964 | 0.1776 | 1.8846 | 2.2414 | 0.9269 |
| HUMULENE (alpha) | 0.1664 | 0.9876 | 1.7259 | 0.2052 | 1.0855 | 1.0646 |
| hydroquinidine | 0.7029 | 0.8028 | 1.4968 | 0.9490 | 1.5429 | 0.5057 |
| Hypotaurine | 0.4061 | 0.5422 | 0.9416 | 1.6734 | 1.4844 | 0.9405 |
| Hypoxanthine | 0.7931 | 1.0746 | 0.7323 | 1.0976 | 1.2088 | 1.0936 |
| Icariside I | 1.4805 | 0.1656 | 1.2256 | 1.1963 | 0.7083 | 1.0568 |
| ilicic acid | 0.3197 | 1.1642 | 3.1233 | 0.1978 | 0.7191 | 0.8785 |
| INDOLE | 1.0576 | 1.1223 | 1.2377 | 0.5974 | 0.8504 | 1.1345 |
| isofraxidin | 0.1451 | 0.1804 | 1.0091 | 0.2202 | 3.5180 | 0.9114 |
| Isoleucylglutamate | 0.8728 | 0.3984 | 2.4846 | 0.6362 | 0.5940 | 1.0141 |
| Isoleucylvaline | 0.9083 | 0.7624 | 0.6890 | 0.9374 | 1.9207 | 0.7821 |
| Koumine | 0.3759 | NA | 2.1856 | 0.1903 | 0.6334 | 0.9158 |
| Lancerin | 1.3914 | 0.5218 | 1.2415 | 1.1909 | 0.8363 | 0.8180 |
| L-(+)-Arginine | 1.0558 | 0.7959 | 1.3203 | 0.9038 | 1.0824 | 0.8418 |
| L-beta-Homolysine | 1.2440 | 0.5419 | 0.8280 | 0.9417 | 1.3802 | 1.0642 |
| L-beta-Homolysine_2 | 1.6798 | 0.3331 | 0.4371 | 1.3562 | 1.6095 | 0.5842 |
| L-beta-Homolysine_3 | 1.2823 | 1.0122 | 1.0678 | 0.9273 | 0.6074 | 1.1031 |
| L-Carnitine | 0.0959 | NA | 3.1574 | 0.0093 | 0.1495 | 0.1588 |
| LID_265.1546_9.2 | 0.1579 | 1.0669 | 1.8175 | 0.8134 | 0.0691 | NA |
| Lobaric Acid | 1.0731 | NA | NA | NA | 0.9269 | NA |
| LPC 18 | 0.4026 | 0.9272 | 1.5611 | 0.4287 | 1.6805 | 0.9999 |
| L-Threonine | 1.2956 | 0.5211 | 1.4617 | 0.9379 | 0.7767 | 1.0069 |
| L-Tyrosine | 0.3876 | 0.5401 | 0.5642 | 0.5879 | 2.7862 | 0.9548 |
| Maleamic acid | 1.2562 | 0.6034 | 1.1524 | 1.0623 | 0.8993 | 1.0264 |
| Maltol | 0.9860 | 1.2754 | 0.4795 | 1.1668 | 1.1112 | 0.9811 |
| Meprobamate | 0.3628 | 0.2619 | 2.5543 | 0.6977 | 1.9631 | 0.4712 |
| Meprobamate_2 | 0.4654 | 0.1737 | 4.8149 | 0.3406 | 0.3356 | 0.3345 |
| Meprobamate_3 | 0.5692 | 0.3146 | 0.1423 | 0.4048 | 3.3265 | 1.2425 |
| Methamphetamine | 0.6525 | 0.6904 | 1.1558 | 1.2629 | 1.1511 | 1.0752 |
| Methazolamide | 1.8122 | 0.5061 | 0.2176 | 1.2794 | 0.5463 | 0.2279 |
| Methylecgonine | 3.0215 | 0.2155 | 0.3071 | 0.4903 | 0.1492 | 1.4778 |
| Mevalonic Acid Lactone | 1.6723 | 1.1850 | 0.8493 | 0.2440 | 1.1064 | 0.9431 |
| Mevalonic Acid Lactone_2 | 0.3397 | 2.6410 | 0.3138 | 0.2391 | 2.1266 | 0.3399 |
| MLS000028635-01!BRETYLIUM TOSYLATE | 0.0810 | 1.4408 | 0.4970 | 0.8139 | 0.1457 | 1.4738 |
| MLS000575022-01! | 0.5911 | 0.3090 | 0.8886 | 0.3153 | 1.7775 | 1.6478 |
| MLS000584128-01! | 0.9171 | 0.7850 | 1.3625 | 0.9091 | 1.0140 | 1.0122 |
| MLS001030267-01!3-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]pyridine | 1.2031 | 0.6561 | 0.9769 | 1.1101 | 1.0757 | 0.9781 |
| MLS001049031-01!N-(4-bromophenyl)-2,2-diphenylacetamide | 1.0042 | 1.2382 | 0.1786 | 1.0035 | 1.7246 | 0.7343 |
| MLS001055349-01!80-08-0 | 1.6905 | 0.6117 | 0.8852 | 1.1144 | 0.8184 | 0.8023 |
| MLS001056774-01!S(?)-Pindolol | 0.3877 | 1.7301 | 0.8370 | 0.1249 | 1.4755 | 1.1730 |
| MLS001074893-01!SU 9516 | 1.1397 | 0.8756 | 0.3550 | 0.9321 | 1.7118 | 0.9859 |
| MLS001077325-01! | 1.0000 | NA | NA | NA | NA | NA |
| MLS001077357-01!6-ETHOXY-2-BENZOTHIAZOLESULFONAMIDE | 2.5965 | 0.1603 | 0.9417 | 0.3018 | 0.0745 | 1.5544 |
| MLS001148453-01! | 1.1327 | 0.3732 | 0.5462 | 0.8917 | 1.2830 | 1.7731 |
| MLS001201824-01!1-(6-Methoxy-benzothiazol-2-yl)-3-phenyl-urea | 0.7629 | 0.6584 | 0.5570 | 1.0611 | 2.0555 | 0.7280 |
| MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3 | 0.3966 | 0.5969 | 0.6312 | 1.4681 | 1.1083 | 1.9780 |
| MLS001335964-01!Enoximone77671-31-9 | 1.0441 | 0.9583 | 0.5629 | 1.1151 | 1.1919 | 1.1989 |
| MLS002153855-01!Norcyclobenzaprine303-50-4 | 1.4450 | 0.6573 | 0.9390 | 0.8020 | 1.0996 | 1.0571 |
| MLS002153907-01!Cinchonine118-10-5 | 1.3816 | 0.2368 | 1.5712 | 0.7279 | 1.0535 | 0.6385 |
| MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9 | 2.3947 | 0.1369 | 1.9414 | 0.8741 | 0.3125 | 0.3404 |
| MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9_2 | 1.5903 | 0.3348 | 0.8724 | 0.8346 | 0.7914 | 1.5449 |
| MLS002667916-01! | 0.5973 | 0.9516 | 1.7408 | 0.6991 | 1.0716 | 0.9395 |
| MMV002816 | 1.7179 | 0.5958 | 1.2120 | 1.0029 | 0.2435 | 1.2279 |
| MMV676512 | 1.8135 | 0.3820 | 1.8755 | 0.7466 | 0.3231 | 0.8593 |
| MMV687762 | 0.4262 | 1.0723 | 0.2879 | 0.6046 | 2.8931 | 0.6949 |
| Muramic acid | 1.2460 | 0.4749 | 0.5852 | 0.7277 | 1.8900 | 1.0762 |
| Mycosporine serinol | 1.3617 | 0.6915 | 0.3452 | 1.4386 | 1.3571 | 0.8059 |
| N6-Acetyl-L-lysine | 0.8391 | 0.6151 | 1.1216 | 0.8978 | 1.4794 | 1.0470 |
| N8-Acetylspermidine | 0.8145 | 0.3868 | 0.6701 | 2.1801 | 1.0360 | 0.9126 |
| N-Acetyl-Asp-Glu | 0.2932 | 1.8647 | 1.0995 | 0.5819 | 0.7489 | 1.3380 |
| N-Acetylglucosamine | 2.3116 | NA | 0.7464 | 0.3733 | 1.1158 | 0.4369 |
| N-Acetylmuramic Acid | 1.1455 | 0.9215 | 0.5076 | 0.8802 | 0.4729 | 3.2962 |
| NCGC00160221-01!1,2,3,4-Tetrahydro-6-Methoxy-1-oxo-beta-carboline | 0.5694 | 0.3442 | 3.1763 | 0.4708 | 0.5244 | 0.9148 |
| NCGC00160263-01!2-(3-Methyl-5-oxo-2,5-dihydro-furan-2-ylmethyl)-quinoline | 1.0979 | 1.1070 | 1.1608 | 0.8540 | 0.4734 | 1.3069 |
| NCGC00168884-02!2,6-dihydroxyanthracene-9,10-dione | 1.1375 | 0.7318 | 0.9728 | 1.0790 | 1.0292 | 1.0497 |
| NCGC00347619-02! | 0.8831 | 1.1455 | 0.7450 | 1.0911 | 1.0842 | 1.0510 |
| NCGC00347769-02![2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate | NA | NA | 1.4996 | NA | 0.0009 | NA |
| NCGC00380130-01_C15H26O4_1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a-trimethyl- | 1.4056 | 0.3229 | 0.2991 | 1.1855 | 1.6931 | 0.9907 |
| NCGC00380226-01!3-methoxy-4-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]benzoic acid | 0.4335 | 1.1484 | 0.4703 | 1.5941 | 0.3898 | 2.2573 |
| NCGC00380284-01!N-(5-acetamidopentyl)acetamide | 0.7355 | 0.8427 | 1.6566 | 0.8262 | 1.0418 | 0.8971 |
| NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo- | 0.4166 | 0.2343 | 1.2285 | 0.6071 | 1.8431 | 1.3664 |
| NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo-_2 | 0.9285 | 1.3218 | 1.5498 | 1.1733 | 0.7444 | 0.6388 |
| NCGC00380504-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one | 1.4599 | NA | NA | 0.5401 | NA | NA |
| NCGC00381167-01!(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide | 1.2347 | 0.5608 | 0.5315 | 1.1603 | 1.5002 | 1.0126 |
| NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid | 0.8690 | 1.4598 | 0.8216 | 0.8980 | 0.9576 | 0.9939 |
| NCGC00381248-01!4-oxododecanedioic acid | 1.0439 | 0.6243 | 0.7879 | 1.2094 | 1.4585 | 0.8761 |
| NCGC00384935-01!2,2-dimethyl-1,3-dihydroquinazolin-4-one | 2.5603 | 0.0160 | 1.1309 | 0.0535 | 0.0437 | 0.8722 |
| NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside | 2.0087 | 0.1141 | 0.2795 | 1.0497 | 0.9976 | 0.4094 |
| NCGC00385231-01_C26H44O8_{(1S,2R,4aS,5R,8aS)-2-Hydroxy-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl}methyl beta-D-threo-hexopyranoside | 1.3730 | 0.6724 | 1.0669 | 0.8933 | 0.8907 | 1.1037 |
| NCGC00385365-01_C11H16O3_2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S,7aR)- | 0.9523 | 0.6037 | 1.2077 | 0.7876 | 1.2488 | 1.1206 |
| N-Cyclohexylformamide | 1.5438 | 0.1765 | 1.3140 | 1.7204 | 0.7644 | 0.4808 |
| N-Cyclohexylformamide_2 | 0.8925 | 0.2239 | 1.5722 | 1.4244 | 1.1573 | 0.7297 |
| NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE | 1.5280 | 1.8776 | 0.1745 | 0.5822 | 0.7200 | 1.2758 |
| N-Fructosyl isoleucine | 0.3737 | 1.3582 | 0.6613 | 0.5688 | 2.6076 | 0.6842 |
| N-Isovalerylglycine | 1.6947 | 0.3610 | 0.4096 | 0.8830 | 1.0313 | 1.3648 |
| N-Isovalerylglycine_2 | NA | 0.3573 | 1.1099 | 0.4725 | 2.3024 | 0.5262 |
| N-Methylglutamic acid | 0.8110 | 0.1721 | 3.0802 | 0.3404 | 1.0633 | 0.5331 |
| N-Methylisoleucine | 0.1059 | 0.2251 | 1.9627 | 0.3804 | 0.8695 | 2.6270 |
| N-Methylisoleucine_2 | 0.9117 | 0.7060 | 0.9659 | 1.1084 | 1.5434 | 0.7645 |
| N-Methylisoleucine_3 | 2.5057 | 0.2741 | 1.0361 | 0.5751 | 1.2293 | 0.3869 |
| N-Methylthreonine | 0.3671 | 0.3895 | 3.5841 | 0.3464 | 0.9800 | 0.3318 |
| Nornicotine | 0.7146 | 0.6510 | 1.5216 | 0.6406 | 1.4993 | 0.8332 |
| O-Phosphocolamine | 1.8181 | 0.3800 | 0.6645 | 1.3090 | 0.9138 | 0.9147 |
| O-Succinylhomoserine | 0.2627 | 0.4954 | 3.9003 | 0.2686 | 0.4686 | 0.6044 |
| Ozagrel | 0.3520 | 0.3266 | 0.4009 | 1.1021 | 2.1208 | 1.2935 |
| Panthenol | 0.2603 | 0.6290 | 3.2768 | NA | 0.5928 | NA |
| Pantothenic acid | 0.5656 | 0.7272 | 0.3794 | 0.9817 | 2.1411 | 1.1010 |
| Patchouli alcohol | 1.0228 | 0.3650 | 1.2345 | 0.8977 | 1.3110 | 0.9150 |
| Perseitol | 0.3316 | 1.1994 | 0.6684 | 0.6361 | 1.0292 | 2.4191 |
| Perseitol_2 | 0.3316 | 1.1695 | 0.7232 | 1.0848 | 0.9941 | 1.8710 |
| Pesticide1_Dimethoate_C5H12NO3PS2_Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester | 3.3879 | 0.0021 | 0.0306 | 1.4860 | 0.1145 | 2.8338 |
| Pesticide9_Propamocarb_C9H20N2O2_Propyl [3-(dimethylamino)propyl]carbamate | 0.9404 | 0.9400 | 0.9761 | 0.9622 | 1.1020 | 1.0672 |
| PHENYLHYDRAZINE | 0.5246 | 0.3319 | 0.7996 | 0.6960 | 1.3419 | 2.3059 |
| Phloretin | 0.2318 | 0.9667 | 1.1677 | 1.0143 | 0.9232 | 1.7634 |
| Phomalone | 1.0156 | 0.2486 | 0.4692 | 0.9664 | 2.0171 | 1.1616 |
| Phosphonoacetic acid | 0.7211 | 1.2920 | 0.7366 | 1.1004 | 0.9992 | 1.1508 |
| Phosphonoacetic acid_2 | 0.7203 | 0.6459 | 1.0398 | 0.5763 | 0.5115 | 2.5063 |
| Podofilox | 0.2576 | 1.8301 | 0.8885 | 1.3602 | 0.1381 | 1.1242 |
| Proline betaine | 1.8621 | 0.9050 | 1.4465 | 0.3927 | 0.7144 | 0.6794 |
| Pterine | 0.2879 | 0.7671 | 0.6929 | 0.6331 | 1.1600 | 1.6466 |
| PUTRESCINE DIHYDROCHLORIDE | 1.2147 | 0.7181 | 1.1781 | 1.1683 | 0.6984 | 1.0223 |
| Pyridoxal | 0.8061 | 0.3628 | 0.7138 | 1.2959 | 1.3196 | 1.5019 |
| Pyridoxal_2 | 1.3031 | 0.1513 | 1.8396 | 0.6859 | 0.4522 | 0.7065 |
| PYRIDOXINE | 0.5371 | 0.6173 | 0.8882 | 0.4786 | 1.3800 | 2.0986 |
| Quisqualic acid | NA | NA | NA | 1.9989 | NA | 0.0011 |
| R-3-Amino-5-(methylthio)pentanoic acid | 0.5329 | 0.3755 | 0.2679 | 0.6861 | 0.7088 | 3.3039 |
| Rutilantinone | 1.3095 | NA | 1.0212 | 0.7870 | 0.6035 | 1.2745 |
| Salicin | 0.9884 | 1.2280 | 0.6706 | 1.0175 | 1.3176 | 0.7763 |
| S-Carboxymethylcysteine | 0.1650 | 4.1772 | 0.2114 | 0.4314 | 0.5855 | 0.2718 |
| S-Lactoylglutathione | 0.5400 | 0.5681 | 0.6460 | 0.5428 | 1.8078 | 1.4021 |
| Specioside | 2.7224 | 0.2246 | 0.9952 | 0.9300 | 0.2190 | 0.7538 |
| Spermidine | 2.3881 | 0.1144 | 1.3002 | 1.0685 | 0.7576 | 0.3712 |
| Spermidine_2 | 1.5559 | 0.3011 | 1.0858 | 0.7494 | 0.8387 | 1.4691 |
| suberosin | 1.0681 | 0.0594 | 0.1360 | 1.8301 | 1.4364 | 0.0582 |
| Taurine | 1.0609 | 1.0202 | 0.4733 | 1.0404 | 1.5041 | 0.9011 |
| Taurine_2 | 1.0882 | 1.0158 | 0.4662 | 1.0404 | 1.5082 | 0.8813 |
| Taurine_3 | 1.2946 | 0.9170 | 0.5378 | 1.3122 | 0.6537 | 1.2847 |
| Taurine_4 | 1.3931 | 0.9184 | 0.8566 | 0.9428 | 0.9979 | 0.8912 |
| Temazepam | 0.8077 | 0.7709 | NA | 0.6281 | 1.8244 | 0.1136 |
| terrein | 0.0716 | NA | 5.7154 | 0.0488 | 0.0371 | 0.0799 |
| terrein_2 | 0.1396 | 0.0266 | 1.7817 | 0.4068 | 2.8887 | 0.1330 |
| Topiramate | 0.2762 | NA | 0.4201 | 1.5374 | 2.9567 | 0.4048 |
| trans-p-Hydroxycinnamic acid | 1.0261 | 1.0472 | 0.4974 | 0.9918 | 1.5370 | 0.9005 |
| trans-p-Hydroxycinnamic acid_2 | 1.0263 | 1.0478 | 0.4984 | 0.9919 | 1.5350 | 0.9006 |
| Trehalose | 1.9517 | 0.2894 | 0.8667 | 0.0633 | 1.7161 | 0.9074 |
| Triethanolamine | 1.4852 | 0.6820 | 0.9979 | 0.9778 | 1.1660 | 0.6912 |
| Triethanolamine_2 | 1.8229 | 0.8472 | 0.5014 | 0.9003 | 1.1153 | 0.8129 |
| Uracil | 0.8984 | 0.1331 | 2.5909 | 0.6812 | 0.5871 | 0.7625 |
| Ureidoglutaric acid | 1.2796 | 0.6097 | 1.0358 | 1.1098 | 1.0247 | 0.9404 |
| Uridine-5-diphosphoacetylgalactosamine | 1.9115 | 0.4432 | 0.9737 | 0.6762 | 0.1099 | 1.0735 |
| Uridine 5^-monophosphate | 0.3884 | 0.1016 | 0.9929 | 0.9754 | 1.7784 | 1.5836 |
| Urocanic acid | 0.3670 | 0.2742 | 0.4516 | 0.5047 | 0.2835 | 4.1190 |
| valeramide | 0.4132 | 0.2519 | 4.3732 | 0.3011 | 0.3233 | 0.3372 |
| valeramide_2 | 0.2481 | 0.3294 | 4.0414 | 0.2443 | 0.8432 | 0.2936 |
| valeramide_3 | 0.4628 | 0.3959 | 2.9951 | 0.5606 | 1.0447 | 0.4334 |
| valeramide_4 | 0.1213 | 0.3197 | 4.4998 | 0.1333 | 0.6803 | 0.2455 |
| Villol | 0.3618 | 2.4203 | 0.3060 | 0.7313 | 0.8182 | 0.7870 |
| Vinyl Carbamate | 0.9375 | 0.6995 | 1.2979 | 0.8554 | 0.9871 | 1.2225 |
| Xanthine | 1.6583 | 0.7521 | 0.5028 | 1.8521 | 0.5993 | 0.6353 |
| Xanthohumol | 1.5166 | 0.5460 | 0.5533 | 1.3493 | 1.2760 | 0.5850 |
| Xanthosine | 2.7943 | 0.7469 | 0.4498 | 0.9085 | 0.2199 | 0.7793 |
| Xylose | 1.0444 | 0.7028 | 0.4618 | 0.9497 | 1.5760 | 1.1970 |
Factors:
| F1 | Genotype:Acod1 | Treatment:Citrobacter rodentium |
| F2 | Genotype:Acod1 | Treatment:Control |
| F3 | Genotype:Acod1 | Treatment:Dextran sulfate sodium |
| F4 | Genotype:WT | Treatment:Citrobacter rodentium |
| F5 | Genotype:WT | Treatment:Control |
| F6 | Genotype:WT | Treatment:Dextran sulfate sodium |