Metabolite_name RefMet_name S1_1 S1_2 S1_3 S2_1 S2_2 S2_3 S3_1 S3_2 S3_3 Factors - Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS Platform Type:2D GC-ToF-MS 1_3-Diaminopropane 1,3-Diaminopropane 2950.9000 1856.9000 23502 4912.1000 138052 1_5-Anhydrosorbitol 1,5-Anhydrosorbitol 291767 304847 306027 332771 200658 323767 440400 397432 405953 1-Butylamine 1-Butylamine 2804.3000 6039.4000 56560 31630 8540.7000 9096.2000 1-Hexadecanol Cetyl alcohol 19268 112031 10575 21342 7206.2000 10851 6181.7000 1-Hexanol 1-Hexanol 44181 24463 19735 15687 16616 38295 19995 1-phthylamine 1-Naphthylamine 2343.5000 5507.8000 2888.7000 75233 3495.3000 1-Undecanol 1-Undecanol 72746 412491 56952 101806 6007.7000 48839 20217 2-Hydroxyphenethylamine 2-Hydroxyphenethylamine 697667 680402 13882 711570 15957 5758.3000 2-Pyrrolidinone 2-Pyrrolidinone 7719.6000 9832.7000 17491 5356.7000 7548.3000 3-Hexenedioic acid 3-Hexenedioic acid 4997.8000 24622 24221 5614.8000 11884 3-Methyl-3-buten-1-ol 3-Methyl-3-buten-1-ol 833158 956407 2354703 2271499 2313713 1149712 3729927 3205396 1011699 4-Hydroxyproline cis-4-Hydroxyproline 40622 23936 7362.7000 125761 113902 97965 135921 41262 35646 Acetic acid Acetic acid 2889622 11057002 1039731 952564 1071585 972112 28711 37148 Acrylic acid Acrylic acid 5484.5000 78103 3474.1000 14372 4238.9000 13014 Adipic acid Adipic acid 2205 1170.5000 1960.2000 3758.4000 1808.8000 2136.2000 1827.8000 2026.2000 Aesculetin Aesculetin 9887.5000 31902 3933.6000 25592 3313.7000 8469.3000 1245.5000 6182.8000 25582 Allantoin Allantoin 5262.8000 4565.9000 6866.3000 4257.4000 6686.5000 9571.5000 8284.1000 7336.8000 Allyl propiote Allyl propanoate 18806 67086 22644 177977 235018 241611 Alpha-Lactose Lactose 11641 9434.7000 17189 17962 9109.2000 8350.6000 14340 11049 Alpha-Linolenic acid alpha-Linolenic acid 14199 39930 9291.8000 6174 13176 9648.5000 7877.5000 19566 Alpha-Tocopherol alpha-Tocopherol 62633 13997 13546 26961 26727 28848 Aminomalonic acid Aminomalonic acid 165300 188613 207714 109118 288347 306621 364260 367248 381356 Aniline Aniline 7790.3000 4872.7000 5831 5515.7000 6887.6000 94931 6232.4000 5570.8000 4973.4000 Arabinofuranose Arabinofuranose 8051.4000 2363 1572.7000 3182.7000 5019.4000 Arachidonic acid Arachidonic acid 24910 53902 55474 50608 29742 53615 62356 62512 67206 Ascorbic acid Vitamin C 32381 5520.4000 19570 37273 18414 15045 Azelaic acid Azelaic acid 10262 13555 13513 66444 7730.1000 8359.7000 14438 16345 17123 Benzoic acid Benzoic acid 2554319 3259762 3733075 1148045 2696619 1822245 2636649 3263961 3835589 Butyl propiote Butyl propanoate 2862.7000 1334.9000 63632 4193.9000 1578.5000 6498.4000 6162.7000 Butyric acid Butyric acid 614169 661804 724580 566896 132738 684411 1151271 1154392 1187018 Cadaverine Cadaverine 3792.7000 10317 16953 16380 20080 7039.4000 87500 Capric acid Capric acid 30108 25942 13320 17865 15950 15723 17730 30045 Caproic acid Caproic acid 663198 1367826 1409116 17978 10242 5537.8000 45303 1336927 Carbachol Carbachol 1388.6000 17735 18029 1470.3000 18314 9767 24622 23078 Carbamic acid Carbamic acid 15677 17997 15154 11651 5702.2000 22506 Cholesterol Cholesterol 1011009 1710691 1676832 1636837 1613140 1625919 1985389 1103624 2737914 Citraconic acid Citraconic acid 38661 28488 52068 57527 46831 46259 53652 64984 Citric acid Citric acid 1654294 1726743 1873866 2198985 2172100 2229630 2898129 2888848 2824172 Coumarin Coumarin 8328.4000 19007 3194.2000 10585 13563 22028 1596.5000 14021 14190 Creatinine Creatinine 15194 3341.8000 4043.9000 7150.6000 25852 D-Alanine D-Alanine 93046 128528 18332 27344 13810 26238 12363 25183 D-Fructose Fructose 88972 88661 89920 152863 139350 155487 227185 218609 172721 D-Galactose Galactose 195215 6056.8000 19058 13993 3871.7000 6809.2000 7650 D-Glucose Glucose 869336 63693 348350 3716354 6667283 6701342 1090528 Dihydrouracil Dihydrouracil 5672262 6566617 7462174 8328611 9043427 8992535 10026834 9457497 5342543 Dimethylurea N,N-Dimethylurea 57003 102478 78401 107344 114428 129407 167187 81564 150820 D-Malic acid D-Malic acid 6309.1000 16801 38438 6484.5000 64612 D-Maltose Maltose 106075 95214 95859 136581 137457 126416 123611 114239 115765 D-Mannose Mannose 1817673 5885421 7825.7000 3157631 2851067 3990551 3635727 1150688 9571425 Docosahexaenoic acid Docosahexaenoic acid 5514.6000 7017.9000 8507.6000 6901.8000 7919.5000 6713.1000 7495.4000 7637.7000 Docosanol Behenyl alcohol 25922 23916 23587 20915 29980 28553 28995 Dodecanoic acid Lauric acid 146405 59967 51053 33583 39905 40393 60784 58852 68977 D-Phenyllactic acid L-3-Phenyllactic acid 2077.7000 1984 15609 8797.6000 40059 30930 D-Pinitol Pinitol 8247.6000 16458 5383.2000 7776.8000 19586 7937.4000 5297.7000 9188.5000 9368.4000 D-Ribose Ribose 149879 153375 160339 144077 144718 145731 186030 179727 169015 D-Ribose 5-phosphate Ribose 5-phosphate 82785 85292 95522 110906 98935 127631 127566 117986 D-Xylulose L-Ribulose 8707.1000 7886.7000 2875.6000 46917 11664 12044 Elaidic acid Elaidic acid 1620989 683176 691106 607319 621445 584884 751069 691945 727997 Erythritol Erythritol 63824 17888 15011 24202 7377.6000 Ethanol Ethanol 79095 93402 11913 34949 2733.8000 16660 97325 18141 13212 Ethanolamine Ethanolamine 2375.8000 49532 29103 3317.4000 2569.8000 158513 Ethylamine Ethylamine 113637 13200 33714 35186 195021 175980 18044 Ethyl benzoate Ethyl benzoate 719733 694357 709254 851331 828765 801105 938346 855845 782899 Gamma-Tocopherol gamma-Tocopherol 18048 17074 16226 17243 16403 21604 21052 21158 Glutaric acid Glutaric acid 4439.8000 35636 4457 2328.9000 2813.4000 4965.4000 Glycerol Glycerol 1605184 6906127 8548479 2037477 7185064 2499252 2318.2000 11048885 Glycine Glycine 4468.6000 3518.3000 3781.9000 36208 82746 2806655 422598 Glyoxylic acid Glyoxylic acid 4494.2000 8941.2000 10530 17881 4829.8000 18968 11638 41898 14746 Guanosine Guanosine 10128 12636 15067 17414 29393 23115 17963 Heptadecanoic acid Margaric acid 20895 56212 42079 7840.7000 45849 Heptanoic acid Heptylic acid 31773 29248 29364 20266 18132 22228 34910 34371 33955 Hydroxypropionic acid Hydroxypropionic acid 3674.7000 6560 4943.8000 5714.8000 8890.8000 Indoleacetic acid Indoleacetic acid 9265.8000 10921 9834.2000 8962.3000 13184 11011 Isocaproic acid Isocaproic acid 16409 1242.9000 1456.1000 12985 53129 9822.7000 5137.3000 Ketamine Ketamine 59105 67131 73329 92893 88982 86976 129970 117715 109199 L-Alanine Alanine 2244093 2668839 1914277 3249521 4178757 2508538 L-Arginine Arginine 6464.4000 5787.4000 9046.2000 16461 21520 17722 16848 18921 15472 L-Asparagine Asparagine 3471.3000 9370.3000 19647 45261 6762.8000 15362 12084 3316.2000 15823 L-Aspartic acid Aspartic acid 2148 2524.6000 14394 58080 60378 50592 65512 58191 55118 L-Cystine Cystine 3346.7000 7299.4000 53229 113624 121554 96164 126237 145751 14604 Levamisole Levamisole 2833.4000 1673 2318.1000 2443 1985.1000 L-Glutamic acid Glutamic acid 102901 109004 121862 951974 151708 143693 123262 161783 185844 L-Glutamine Glutamine 103963 121988 217793 319666 375551 1087061 1693142 538179 1525212 L-Iditol L-Iditol 60837 14134 90122 36936 35314 14124 3997908 3809621 3289198 L-Isoleucine Isoleucine 836475 1086264 1410894 1399084 1386208 1781830 1721041 1677577 L-Leucine Leucine 1457684 1562424 1757934 2352980 2380639 2224855 2290415 1716265 1283426 L-Lysine Lysine 501584 78668 770485 315223 302416 4234120 634028 683974 L-Methionine Methionine 6151.3000 27671 10431 37613 10751 L-Phenylalanine Phenylalanine 24266 35062 51037 50044 56769 52290 68811 51410 51549 L-Proline Proline 720238 653250 697368 2167181 1672147 12477 2192473 1434060 1290554 L-Serine Serine 541028 622745 667446 5184346 5369232 883009 1155784 1091063 1076890 L-Threonine Threonine 2591886 2849667 2901038 3900295 3704968 3629549 4590806 4933638 4267054 L-Tryptophan Tryptophan 281822 292864 364014 98855 322011 360531 313471 105211 320949 L-Tyrosine Tyrosine 51274 48884 53998 33552 38209 51412 87372 Lumichrome Lumichrome 2862734 3244777 3736803 4405346 4248337 4267111 3776340 9051777 4925496 L-Valine Valine 2484629 5851378 3084136 255091 4065316 8025858 4241 4454039 4581361 Malonic acid Malonic acid 28651 19703 37870 2362.8000 10474 27215 2741228 5325.9000 29765 Methionine sulfoxide Methionine sulfoxide 29759 50254 48589 63697 57102 49283 Methyl benzoate Methyl benzoate 417420 555648 709255 318108 482237 604773 409057 540715 691721 Methyl propenyl ketone Methyl propenyl ketone 2227055 282412 2070074 93044 1075351 1025152 1417295 368965 1877706 myo-Inositol Myo-inositol 3702529 3886817 3738657 3753812 3944842 3710460 4938069 4530395 4315292 Myristic acid Myristic acid 3858.2000 5775.3000 1760.1000 1533.9000 3161.3000 4427 7716.2000 3628.5000 N-Acetyl-D-glucosamine N-Acetyl-D-glucosamine 1807.8000 1547.7000 1573 2015.9000 1761.6000 32660 2563.2000 2001.7000 1954 N-Alpha-acetyllysine N(2)-Acetyllysine 21052 69718 4773.1000 178011 25203 N-Decane N-Decane 261826 385854 21003 4713.5000 158469 279012 N-Dodecane N-Dodecane 1770298 177228 187227 244875 5600704 205675 1584120 N-Methyl-a-aminoisobutyric acid N-Methyl-alpha-aminoisobutyric acid 44794 21369 23163 16098 14400 1558.9000 39918 11300 Nocosane Nonacosane 13625 8015.6000 28664 15270 48491 3295.8000 3175.5000 Octadecane Octadecane 2556107 2625023 3429667 3147763 99322 27190 694203 12532 1475419 Oleamide Oleamide 11382 29233 13758 31347 20136 Ornithine Ornithine 192502 356845 228387 292893 54703 247716 Oxalic acid Oxalic acid 3912236 37570260 13738698 5152022 4578014 4374286 61584877 36446124 3758781 Paliperidone Paliperidone 11090 2932 1797.4000 5784 5419.5000 3927.8000 1723.3000 Palmitelaidic acid Palmitelaidic acid 57613 53783 66242 44310 52061 73571 71035 67419 Palmitic acid Palmitic acid 1004605 3905809 5340097 3197963 3062853 3586072 2724810 2716872 3172045 Pelargonic acid Pelargonic acid 300925 114696 119910 103871 100544 97131 153734 122790 132736 Pentadecanoic acid Pentadecylic acid 79196 48143 48260 34097 19836 45082 52577 61301 Phenylacetic acid Phenylacetic acid 87392 98459 18592 11925 26415 37781 40404 26915 Phenylglyoxylic acid Phenylglyoxylic acid 6629.4000 8049.2000 6845.3000 4269.8000 3472.3000 3638.1000 2411.4000 Phosphoric acid Phosphoric acid 15862 61632 18312 46081 51412 Phthalic acid Phthalic acid 195939 201025 212176 251255 247304 239786 309362 287007 275253 Pipecolic acid Pipecolic acid 20788 19236 90375 60944 37140 34371 30420 26074 Prenol 3-Methyl-2-buten-1-ol 56897 53548 63332 92313 80908 51082 Propal Propanal 9424.7000 63935 5372.2000 4721.5000 16495 9287.7000 Propionic acid Propionic acid 2810125 738055 11377821 911910 3957301 10976746 1050171 6867255 34136433 Propylthiouracil Propylthiouracil 123845 3273.1000 8140.1000 28937 13498 14708 7620.3000 6766.3000 5975.2000 Pseudouridine Pseudouridine 5980.6000 6440.4000 7914.2000 11974 10370 9930.5000 Purine Purine 9163.1000 58594 44031 91025 67363 86227 6864.9000 Putrescine Putrescine 2850.9000 3719.1000 11545 1993.1000 6532.5000 Pyridoxine Pyridoxine 2443423 276897 1218567 1231021 1240947 3630736 3448188 3193249 Pyroglutamic acid Pyroglutamic acid 2645474 2011470 4033467 4438826 4296716 4865772 5013290 4199311 Pyrrolidonecarboxylic acid Pyroglutamic acid 290840 137238 142493 139866 145789 199990 184818 183171 Ribonic acid Ribonic acid 67036 70962 51362 542576 772659 626239 723031 131273 591679 Salicylic acid Salicylic acid 2683.5000 4216.3000 3591.9000 3449.6000 2581.8000 Sarcosine Sarcosine 96358 13684 44939 14328 26705 Stearic acid Stearic acid 50401 47979 48897 46101 49916 41927 61931 67127 59334 Succinic acid Succinic acid 24572 36571 49366 36414 29411 15155 37177 13424 29190 Sucrose Sucrose 180254 178607 184358 148624 147750 137203 169148 178163 219036 Taurine Taurine 73615 86646 99979 1007577 1058698 661572 1839074 1509109 1054634 Terephthalic acid Terephthalic acid 5000.3000 5940.7000 7028.9000 3413.4000 3728.6000 3069.7000 2943.9000 2678 Tetradecal Myristaldehyde 369678 340494 458100 377823 352030 413815 461151 432299 408876 Tetradecanol Tetradecanol 286800 2236.3000 10174 2869.4000 5352.1000 9592.7000 761982 Tridecane Tridecane 4138133 1770153 3945810 3411671 7829905 4969238 3290164 4424556 9160511 Trimethylamine Trimethylamine 2897643 3182055 4068571 9036 18952 3925166 1267240 3832695 4427866 Trimethyl sulfonium Trimethyl sulfonium 5705.8000 7344.6000 4799.7000 4025.5000 5645.2000 4323.8000 Undecane Undecane 14750281 10090850 16305469 5951789 5056881 5621258 7267024 4324525 3483930 Urea Urea 11198881 36344697 10742612 21312242 20506071 43119005 20495674 49672100 16159624 Uridine Uridine 109563 119841 131083 127601 126341 110000 171128 120596 158214