Metabolite_name RefMet_name S6_1 S6_2 S6_3 S7_1 S7_2 S7_3 S8_1 S8_2 S8_3 Factors - Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS 1-Nonene 1-Nonene 75575778 72230967 128024870 207713425 80627601 105385869 70641585 86721904 91498595 1-phthylamine 1-Naphthylamine 2003823 47046244 3024384 3135438 1990888 2-Methylpropal 2-Methylpropanal 30949078 27512303 27763881 27895857 27910423 26971388 3_3-Dimethylhexane 3,3-Dimethylhexane 403507371 281912991 282464709 316906286 314611620 314136315 276793256 499706384 304888559 3-Hexenedioic acid 3-Hexenedioic acid 5113276770 5226250010 6331466395 6298473822 5959554682 4853822145 4973992866 4881080895 3-Methyl-2-oxovaleric acid 3-Methyl-2-oxovaleric acid 12749884 12690142 12694372 13264242 12346826 4-Methoxyphenylacetic acid 4-Methoxyphenylacetic acid 5892783723 5738116124 5900871809 6183818453 6437735824 6253596675 5746395806 5886132404 5608285676 6-Undecanone 6-Undecanone 32979366 31142842 33272293 28668576 32683153 33087949 32347238 32255559 Aminoadipic acid Aminoadipic acid 37825722 46278981 17247213 43015216 40801787 37351614 Aspartame Aspartame 38433894 35785634 36801962 37529788 37692704 62609667 62629274 36380754 Atazavir Atazanavir 10407096 13568557 16368682 254817922 352316300 322351177 287709828 365122376 250636340 Atorvastatin Atorvastatin 7797528 7942953 5587547 6049435 6211828 3142783 3287253 Benzoic acid Benzoic acid 631760493 677356172 673089014 587338042 640840057 656528466 614959665 625368194 685149734 Caffeine Caffeine 4738071 3551924 3816361 3993027 3849734 4146263 4388879 Capecitabine Capecitabine 28737829 29072163 27203567 23294763 27133880 28433887 28264584 27889232 26008210 Cholesterol Cholesterol 909334669 908832248 933549867 887555438 1052059898 1046267800 1027202906 993828515 1034958520 Citric acid Citric acid 546366706 516935379 541982973 513830496 546869083 549412935 505114203 502772787 D Aspartic acid 56654360 56009845 59931441 56671553 55282627 57196277 55755086 55586645 Daruvir Darunavir 1931375720 53452800 58154563 1658048559 1459079359 1800772232 10604394 1837036582 Decal Capraldehyde 62776017 61690151 60838804 64630731 63577895 71364325 68882266 Dexamethasone Dexamethasone 236699028 249848530 193375782 210053224 196861071 226127875 183701179 244001357 D-Glucose Glucose 14227538727 19301296037 20932190825 21213247161 22678759293 21478375953 Diaminopimelic acid Diaminopimelic acid 3964225038 4276551304 3800681825 3806468393 3668228777 Diazinon Diazinon 6627596 4957240 8098247 7857030 7852492 8927900 7835339 7720979 D-Mannose Mannose 49115845208 28385373635 29087681838 27695376537 49321941244 49019748547 28801935865 30384112557 28746987171 Elaidic acid Elaidic acid 177678697 169986631 189415291 199656520 191506577 190610416 188066425 Epinephrine Epinephrine 186622123 231162651 266222802 506239448 237000342 226126548 81136320 266623619 Erythromycin Erythromycin 40672720 40184208 43780661 37274350 43270755 44322420 4168671 6274573 10128189 Etodolac Etodolac 7472944 7559636 5234742 5211833 37427916 3125976 fcillin Nafcillin 10708321 113867120 174252937 160046926 13924233 Gamma-terpinene gamma-Terpinene 183746329 197666294 7061003 205204317 206211681 189329427 200364466 200496513 Gamma-Tocopherol gamma-Tocopherol 12987689 12865295 13536524 15315951 15023847 11384788 10982078 11596938 Glyceraldehyde Glyceraldehyde 28267580683 27216126038 27165694794 28784440022 29294055300 28518420068 27110547777 26223850381 Heptadecanoic acid Margaric acid 48348012 46595446 48866879 20363106 18096525 19322838 19524399 Hippuric acid Hippuric acid 65308602 58147745 53836645 66075434 47865412 44192770 55888512 47439628 Hypoxanthine Hypoxanthine 20730712 24846309 22671594 25998102 23516170 17387668 18711360 17560336 Irbesartan Irbesartan 3974689 2708084 2632018 3178186 2708064 2117087 Isomaltose Isomaltose 41830169 40995144 40968559 46042331 51868840 51018811 35048277 33673011 34018549 Isopropylbenzene Isopropylbenzene 2923493 4804117 3280915 3486657 2960794 5830636 2503641 L-Acetylcarnitine CAR 2:0 56467843 51897185 52089603 52738921 51082732 L-Alanine Alanine 146398751 122505515 106699938 143495562 164224450 153155036 135881146 156996364 136056274 L-Arginine Arginine 61885006 58549367 61501167 60663463 63698239 L-Aspartic acid Aspartic acid 126099240 132524405 126345936 127145989 135155955 123503807 129547493 131928790 L-Cystine Cystine 80306265 83238109 88898788 104410379 103922854 91667103 99156947 98168231 L-Glutamic acid Glutamic acid 129250599 322829396 342724675 319086719 350074474 360973221 321844967 352619315 350302242 L-Lactic acid Lactic acid 21032764084 19875845503 19925307844 20727474344 21088894312 20343400003 20507588941 20303980540 19821731397 L-Leucine Leucine 1238074776 1224922817 1280185553 39474905 1186289760 2547271828 L-Lysine Lysine 4815479000 5164357218 5203731704 5237453823 5614803981 6339200280 5737676787 6276907159 6442929636 L-Norleucine Norleucine 5124553 48114340 30803051 31500879 31274559 L-Proline Proline 17329965 1789955935 24801785 57607471 62024794 L-Serine Serine 1651728666 1703729986 1734162212 1735120867 1783782401 1825909561 1608503543 1688711663 1678754176 L-Tryptophan Tryptophan 1106751375 1066030890 1196869546 1011591843 1134798910 1148354706 948180779 1015463631 993580312 L-Valine Valine 2165752258 2322998347 2429301303 2408276748 2557425906 2571214618 2378451242 2417333586 2387779840 Melibiose Melibiose 3916967 4248091 4308994 4309848 3795444 Methyl benzoate Methyl benzoate 48511598 52302626 53265876 45244975 52685332 54461320 61342600 myo-Inositol Myo-inositol 429271697 478796127 469497078 495336541 490418767 402813091 414426479 472890612 Norspermidine Norspermidine 2885569 2861246 2929249 2695537 3377221 2890119 3613402 3677544 3125232 Octane Octane 197503779 193621551 194478554 642791646 189373264 Oxacillin Oxacillin 341405999 317797146 287519234 18652524 17368149 18185537 290347096 Oxalic acid Oxalic acid 16974631543 20358282147 21688059082 40823716271 28743622248 17801203704 23781677681 3541412418 3616240293 Oxidized glutathione Oxidized glutathione 19244825 13166820 11844184 14915265 11959210 14880905 17272428 13388336 16958302 Pantoprazole Pantoprazole 60849356 79431431 84967361 86673772 70559115 69734177 94044592 87711524 Phenylethylamine Phenylethylamine 57421757 53787607 65440534 65052975 67462910 73901451 72062857 p-Menthan-4-ol p-Menthan-4-ol 423240782 365686218 372551111 424665053 408918663 408065013 444146371 422150695 418235534 Prenol 3-Methyl-2-buten-1-ol 23434969 20372980 20891492 22722982 24097551 23019741 23054215 Pyroglutamic acid Pyroglutamic acid 4137520969 4791313150 5125316215 4575703525 3910701621 3990254628 Ranitidine Ranitidine 11561070 12483605 11055473 12605855 12346927 6771518 Ritovir Ritonavir 25237124 9539055 32889442 13384349 19892015 29042378 7170405 294506623 7724299 Stearic acid Stearic acid 1641720818 1747388467 3545617902 721909943 919589608 860907671 734719963 906362634 979929665 Sucrose Sucrose 181300931 167857446 439839356 45952847 46239368 107609585 104313996 104898543 Sulpiride Sulpiride 111805195 7288558 18013682 49346683 1805769452 108277511 1820517599 8037962 Taurine Taurine 191196512 248178381 280302707 194218495 247349774 294428830 278260255 299203844 332662143 Thiamine monophosphate Thiamine monophosphate 6499980 7005803 6967502 14158274 14300998 Timolol Timolol 6791148 2893043 14844604 2863050 10584868 Undecane Undecane 591528837 554412322 559756494 649762898 640944418 634600759 Valsartan Valsartan 42553480 39927595 39040850 45786443 44677890 38654709 38004543 31368255 Xanthine Xanthine 19736691 21179574 21620311 20822750 23297148 21766879 23132629 23069938 20822263