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Analytical methods
Comparative study #1 #2 #3
Chromatography GC LC LC
Ion source EI ESI ESI
Positive/Negative mode – positive negative
Mass analyzer quadrupole linear ion-trap linear ion-trap
Identification level MS/MS MS/MS MS/MS

Sample information
Comparative study #1 #2 #3
Country US US US
Specimen serum serum serum
Marker function – – –
Participants(Case) Cancer type adenocarcinoma, squamous cell carcinoma adenocarcinoma, squamous cell carcinoma adenocarcinoma, squamous cell carcinoma
StageI, II, IIII, II, IIII, II, III
Number949494
Gender (M,F)55.3%, 44.7%55.3%, 44.7%55.3%, 44.7%
Mean age (range) (M,F)68.768.768.7
Smoking status–––
Participants(Control) Type at-risk controls at-risk controls at-risk controls
Number190.0190.0190.0
Gender (M,F)50.5%, 49.5%50.5%, 49.5%50.5%, 49.5%
Mean age (range) (M,F)66.266.266.2
Smoking status–––

Data processing and metabolite identification
Data processing software Metabolon LIMS system
Database search Metabolon LIMS system

Statistics and concentration information
Differential analysis method two- sample independent t test
Classification method –
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
3-methoxytyramine sulfate – – 1± 0 1± 0 1 1 0.804216432 –
amitriptyline – – 1± 0 1± 0 1 1 0.804216432 –
carbamazepine – – 1± 0 1± 0 1 1 0.804216432 –
cimetidine – – 1± 0 1± 0 1 1 0.804216432 –
codeine – – 1± 0 1± 0 1 1 0.804216432 –
dexamethasone – – 1± 0 1± 0 1 1 0.804216432 –
diltiazem – – 1± 0 1± 0 1 1 0.804216432 –
doxylamine – – 1± 0 1± 0 1 1 0.804216432 –
equol sulfate – – 1± 0 1± 0 1 1 0.804216432 –
famotidine – – 1± 0 1± 0 1 1 0.804216432 –
fexofenadine – – 1± 0 1± 0 1 1 0.804216432 –
homoveratric acid – – 1± 0 1± 0 1 1 0.804216432 –
hydroxybupropion – – 1± 0 1± 0 1 1 0.804216432 –
indomethecin – – 1± 0 1± 0 1 1 0.804216432 –
lactose – – 1± 0 1± 0 1 1 0.804216432 –
lansoprazole – – 1± 0 1± 0 1 1 0.804216432 –
meglumine – – 1± 0 1± 0 1 1 0.804216432 –
meprobamate – – 1± 0 1± 0 1 1 0.804216432 –
ofloxacin – – 1± 0 1± 0 1 1 0.804216432 –
pantoprazole – – 1± 0 1± 0 1 1 0.804216432 –
phenobarbital – – 1± 0 1± 0 1 1 0.804216432 –
picolinate – – 1± 0 1± 0 1 1 0.804216432 –
pyridoxine – – 1± 0 1± 0 1 1 0.804216432 –
topiramate – – 1± 0 1± 0 1 1 0.804216432 –
venlafaxine – – 1± 0 1± 0 1 1 0.804216432 –
verapamil – – 1± 0 1± 0 1 1 0.804216432 –
norfluoxetine – – 0.719516± 0.0292408 0.7194842± 0.0411345 1.00004419832986 0.9947928 0.804216432 –
sucralose – – 0.365134± 0.3478445 0.3655058± 0.3046101 0.998982779479833 0.9926387 0.804216432 –
ribitol – – 0.7797777± 0.4251764 0.7803847± 0.5507012 0.999222178497349 0.9925069 0.804216432 –
diphenhydramine – – 0.7512628± 0.0510798 0.7511858± 0.04913093 1.00010250460006 0.9903545 0.804216432 –
dodecanedioate – – 1.183923± 1.014715 1.182236± 1.084159 1.00142695705426 0.9899404 0.804216432 –
arginine – – 1.025966± 0.2495975 1.025497± 0.232247 1.00045733922186 0.9875386 0.804216432 –
bilirubin (Z,Z) – – 1.147686± 1.116875 1.150153± 0.5770102 0.997855067977912 0.9804009 0.804216432 –
sorbose – – 0.5134245± 0.9634344 0.5188284± 0.8959057 0.989584417506829 0.9627857 0.804216432 –
1-palmitoylglycerol – – 1.081152± 0.9683362 1.085895± 0.4250285 0.995632174381501 0.9542637 0.804216432 –
allopurinol – – 0.4123777± 0.096737 0.41319± 0.09839214 0.998034076332922 0.947691 0.804216432 –
palmitoyl sphingomyelin – – 1.002168± 0.2373465 1.004548± 0.2491447 0.997630775234235 0.938697 0.804216432 –
3-(4-hydroxyphenyl)lactate – – 1.047986± 0.340083 1.044551± 0.3594686 1.00328849429085 0.9385206 0.804216432 –
erythronate – – 1.154624± 0.7132379 1.147995± 0.630363 1.0057744153938 0.9363832 0.804216432 –
stearidonate – – 1.182269± 0.7379454 1.192694± 1.0893123 0.991259283605015 0.9332551 0.804216432 –
myristoylcarnitine – – 1.044735± 0.6959279 1.060916± 1.7073534 0.98474808561658 0.9296437 0.804216432 –
xanthine – – 1.094821± 0.5015046 1.083551± 1.0811354 1.01040098712474 0.9234785 0.804216432 –
glycochenodeoxycholate – – 1.48203± 3.698873 1.511487± 1.211154 0.980511244886658 0.9205976 0.80356114 –
maltose – – 0.6658766± 0.5577826 0.6572626± 0.5734163 1.01310587275162 0.9043071 0.790949301 –
stearamide – – 0.5885904± 0.3991945 0.5825111± 0.4005045 1.01043636765033 0.9040765 0.790949301 –
2-docosahexaenoylglycerophosphoethanolamine – – 1.100107± 0.7529732 1.089783± 0.6295672 1.00947344563092 0.9031185 0.790949301 –
fumarate – – 1.042788± 0.480176 1.037012± 0.2996676 1.00556984875778 0.901218 0.790949301 –
alpha-hydroxyisocaproate – – 0.5212011± 0.2979558 0.5260658± 0.3071843 0.990752677706857 0.8990842 0.790949301 –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – 1.397111± 1.834892 1.355694± 2.672026 1.0305504044423 0.8923669 0.788535721 –
gamma-glutamylisoleucine – – 1.029013± 0.4134717 1.035691± 0.37993 0.993552130896184 0.8923361 0.788535721 –
1-arachidonoylglycerophosphocholine – – 1.05872± 0.4048739 1.06516± 0.3522219 0.993953959968455 0.8903402 0.788535721 –
caproate – – 0.9607415± 0.3675058 0.9668232± 0.3341212 0.993709604817096 0.8889799 0.788535721 –
chiro-inositol – – 1.69613± 4.045633 1.624963± 3.802542 1.043796074126 0.8844471 0.788023204 –
4-methyl-2-oxopentanoate – – 1.055456± 0.3916672 1.062205± 0.3537116 0.993646235896084 0.8839555 0.788023204 –
phenyllactate – – 0.8005553± 0.6170725 0.8109684± 0.5264461 0.987159672312756 0.8823228 0.788023204 –
cyclo(gly-pro) – – 0.9244436± 0.6043803 0.9344679± 0.4814062 0.989272718731162 0.8796616 0.788023204 –
2-linoleoylglycerol – – 1.099724± 0.7227947 1.114447± 0.7564963 0.986788963494899 0.8755297 0.786605878 –
mannitol – – 4.640021± 18.05319 4.316093± 14.01743 1.07505120950823 0.868038 0.781510038 –
imidazole propionate – – 0.7434979± 0.6925624 0.7276916± 0.775276 1.02172115220239 0.8670647 0.781510038 –
3-hydroxysebacate – – 0.5045181± 0.1496998 0.5082263± 0.1856982 0.992703644026293 0.8664057 0.781510038 –
deoxycholate – – 0.6386872± 0.5596977 0.65199± 0.64617 0.979596619580055 0.8646471 0.781510038 –
cysteine-glutathione disulfide – – 1.493739± 2.191201 1.460251± 1.093311 1.02293304370276 0.8634177 0.781510038 –
dihydroferulic acid – – 0.4756053± 0.5711514 0.4870005± 0.4792256 0.976601256056205 0.859713 0.781510038 –
3-hydroxyisobutyrate – – 1.080482± 0.4785197 1.091939± 0.5306763 0.989507655647431 0.8596899 0.781510038 –
methyl indole-3-acetate – – 0.5425564± 0.5218705 0.5265179± 0.7800068 1.03046145249763 0.8568808 0.781510038 –
sebacate – – 0.7648638± 0.2837942 0.75812± 0.2991014 1.0088954255263 0.855746 0.781510038 –
2-arachidonoyl glycerol – – 0.8570085± 0.564399 0.8433758± 0.6018292 1.01616444294465 0.8545244 0.781510038 –
taurochenodeoxycholate – – 1.75709± 4.93884 1.848994± 3.168761 0.950295133461764 0.8495701 0.781261661 –
erucate – – 1.465409± 1.357844 1.403337± 2.965158 1.04423171340882 0.8468682 0.780448198 –
taurocholate – – 2.369297± 6.960538 2.525825± 6.142798 0.938028960834579 0.8467373 0.780448198 –
erythritol – – 3.376224± 14.49139 4.091527± 32.51451 0.825174561966718 0.8387824 0.776328456 –
4-androsten-3beta,17beta-diol disulfate – – 1.090807± 0.7294603 1.111241± 0.8228299 0.981611549609851 0.838103 0.776328456 –
gamma-CEHC – – 1.199021± 0.9081662 1.220127± 0.7688323 0.982701800714188 0.837722 0.776328456 –
docosahexaenoate – – 1.165736± 0.5301326 1.185746± 0.78978 0.98312454775306 0.8242501 0.767842753 –
nicotinurate – – 1.188143± 5.285877 1.048926± 4.102833 1.13272337610089 0.807292 0.753680083 –
urea – – 1.05628± 0.4647057 1.043567± 0.3709509 1.01218225566734 0.8030662 0.751368269 –
xylonate – – 1.077705± 0.8978027 1.103347± 0.7607903 0.976759804485805 0.8013948 0.751368269 –
1-arachidonoylglycerophosphoethanolamine – – 1.053569± 0.4086245 1.040586± 0.3909532 1.01247662374854 0.7953049 0.747363111 –
3-dehydrocarnitine – – 1.113691± 0.5923172 1.096739± 0.4428457 1.01545673127335 0.7868118 0.741003435 –
3-aminoisobutyrate – – 0.5518223± 0.5322613 0.5377568± 0.3229472 1.02615587566722 0.7825442 0.738604005 –
1-arachidonoylglycerophosphoinositol – – 1.036579± 0.3524492 1.047747± 0.3033808 0.989340938222682 0.7822341 0.738604005 –
asparagine – – 1.039703± 0.3100665 1.029821± 0.2688859 1.00959584238426 0.7819748 0.738604005 –
N-delta-acetylornithine – – 1.245204± 1.5735649 1.286697± 0.9375848 0.967752314647504 0.781331 0.738604005 –
fluoxetine – – 0.5413319± 0.0478167 0.54372± 0.07504652 0.995607849628485 0.7800593 0.738604005 –
gamma-glutamylglutamine – – 1.393722± 0.9406742 1.425218± 0.8600186 0.977900924630477 0.7783197 0.738604005 –
fucose – – 1.0018553± 0.6160898 0.9810889± 0.5560693 1.02116668530242 0.7751324 0.738604005 –
adenosine – – 0.9329021± 1.946977 0.87674± 1.318514 1.06405787348587 0.7743854 0.738604005 –
leucylalanine – – 1.125877± 0.6282557 1.102616± 0.5910317 1.02109619305361 0.7598659 0.73003491 –
3-methoxytyrosine – – 1.636636± 5.028283 1.411674± 6.166531 1.15935832210553 0.7589816 0.73003491 –
N-methyl proline – – 2.226495± 3.52901 2.093546± 3.370022 1.06350421724672 0.7580427 0.73003491 –
cystine – – 0.7780394± 0.4150007 0.7981379± 0.5462263 0.974818261355588 0.7530882 0.728411991 –
2-aminooctanoate – – 1.172518± 0.7960609 1.202206± 0.7188863 0.97530539691201 0.7520259 0.728411991 –
glycodeoxycholate – – 1.43858± 3.174931 1.354707± 1.230925 1.0619122806629 0.7494643 0.728186896 –
xylitol – – 0.9884213± 0.707863 1.0292874± 1.075835 0.960296706245505 0.7382691 0.718936102 –
serotonin – – 1.107741± 0.6983544 1.079895± 0.6207965 1.02578584029003 0.7329997 0.715426967 –
1,2-propanediol – – 2.067623± 4.726577 1.909926± 2.937649 1.08256707327928 0.7301582 0.714276942 –
isoleucylglycine – – 0.8994255± 0.452932 0.9178558± 0.4062234 0.979920266342491 0.7292088 0.714276942 –
desmethylnaproxen sulfate – – 0.1893936± 0.6691751 0.2372632± 1.2272296 0.798242626753749 0.7241119 0.711604062 –
orotate – – 0.4474234± 0.4697187 0.4720668± 0.5870706 0.947796794860388 0.7228758 0.711604062 –
omeprazole – – 0.299116± 0.6665806 0.3392384± 0.9616133 0.881728011923179 0.7162076 0.707072359 –
pipecolate – – 1.434802± 2.086915 1.363998± 1.174394 1.05190916702224 0.7147269 0.707072359 –
beta-sitosterol – – 0.5664819± 0.4404987 0.5450616± 0.4616278 1.03929886089939 0.7087536 0.70294542 –
metoprolol acid metabolite – – 0.5543032± 1.877388 0.4672516± 1.665705 1.18630562206743 0.691233 0.687155346 –
3-methyl-2-oxovalerate – – 1.049632± 0.3646107 1.067813± 0.3585741 0.982973610547914 0.6892898 0.686813449 –
laurate – – 1.298515± 0.7881993 1.359384± 1.3435008 0.955223101051653 0.6848118 0.68393841 –
creatinine – – 1.046573± 0.4178551 1.030508± 0.2445796 1.0155893986267 0.6835906 0.68393841 –
N-acetylphenylalanine – – 0.5712415± 0.4150463 0.5889153± 0.2894286 0.969989232747052 0.6767087 0.679003806 –
naproxen – – 4.609601± 36.5105 3.054968± 25.08379 1.50888683613053 0.6743782 0.6782501 –
citrate – – 1.082688± 0.3633033 1.065611± 0.295738 1.01602554778432 0.6718142 0.677257468 –
tetradecanedioate – – 1.393862± 1.137943 1.309041± 1.765999 1.06479628980299 0.671553 0.677257468 –
1,3-dimethylurate – – 1.0651277± 2.548831 0.9681158± 1.305916 1.10020691739563 0.671205 0.677257468 –
S-methylcysteine – – 1.161684± 0.7826104 1.120363± 0.7589491 1.03688179634636 0.6691186 0.677257468 –
3-(3-hydroxyphenyl)propionate – – 0.7765255± 0.9122703 0.7255616± 0.9434525 1.07024062464166 0.6649487 0.676690201 –
ectoine – – 0.9304255± 0.6949008 0.9771979± 0.9252615 0.952136204959098 0.6648203 0.676690201 –
5-alpha-androstan-3alpha,17beta-diol disulfate – – 0.5464543± 0.4148592 0.5235621± 0.4190867 1.04372394411284 0.6638586 0.676690201 –
1-linoleoylglycerol – – 1.079929± 0.5958457 1.052324± 0.4475235 1.0262324151117 0.6623427 0.676690201 –
bisphenol a monosulfate – – 0.4813128± 0.6786275 0.51732± 0.6359867 0.930396659707724 0.660602 0.676690201 –
1-docosahexaenoylglycerophosphoethanolamine – – 1.130494± 0.5211683 1.100802± 0.5430441 1.02697306145883 0.6603981 0.676690201 –
arabonate – – 1.060362± 0.8904268 1.097955± 0.5337049 0.965760891839829 0.6575724 0.676690201 –
1-methylurate – – 1.112953± 0.8297468 1.159881± 0.7929556 0.959540677017729 0.6439605 0.666385157 –
alpha-CEHC glucuronide – – 0.6020766± 0.325236 0.6406589± 0.7680027 0.939777157548268 0.6408544 0.664772809 –
celecoxib – – 0.7441617± 0.0379236 0.7509342± 0.13457169 0.99098123377521 0.6334203 0.658652122 –
bilirubin (E,E) – – 1.278786± 1.0961254 1.218406± 0.9363659 1.04955655175697 0.6292604 0.655914772 –
pioglitazone – – 0.2217564± 0.142062 0.2130242± 0.1422255 1.04099158687135 0.6267933 0.654932753 –
pregnenolone sulfate – – 1.051254± 0.7771951 1.091611± 0.5791136 0.963029870530802 0.6230617 0.65262153 –
methyl-beta-glucopyranoside – – 0.9509511± 0.8389006 0.9051668± 0.6734048 1.05058106417513 0.6199408 0.650940187 –
cinnamoylglycine – – 0.8471± 1.110642 0.9137063± 1.039494 0.927103162143021 0.6193992 0.650940187 –
5-alpha-androstan-3beta,17beta-diol disulfate – – 1.749784± 2.247959 1.969125± 3.851118 0.888609915571637 0.6096254 0.643254517 –
glucose – – 1.021545± 0.1987323 1.007043± 0.2346031 1.01440057673803 0.6069514 0.642010476 –
ranitidine – – 0.06633404± 0.2078001 0.08365368± 0.2898363 0.792960214063506 0.6052244 0.64176439 –
beta-hydroxyisovalerate – – 0.9644128± 0.5639088 1.3361637± 6.883251 0.721777428918328 0.6014356 0.639325393 –
2-stearoylglycerophosphoinositol – – 0.9432766± 0.6021886 0.9808± 0.5179698 0.96174204730832 0.5865898 0.62664657 –
glycolithocholate sulfate – – 1.292693± 1.332137 1.379905± 1.207016 0.936798547726112 0.5799574 0.6211063 –
7-methylguanine – – 1.0123106± 0.2654142 0.9945195± 0.2486145 1.01788914143966 0.5791916 0.6211063 –
escitalopram – – 0.7840777± 0.0416696 0.7879079± 0.05917278 0.995138771930069 0.5786968 0.6211063 –
isovalerate – – 0.7437489± 0.4709649 0.7811253± 0.5354198 0.952150570465455 0.5650156 0.609665443 –
quinine – – 0.6783915± 0.067785 0.6748589± 0.03362434 1.00523457570168 0.5630143 0.609036179 –
desvenlafaxine – – 0.2241128± 0.2503437 0.1995989± 0.3706925 1.12281580710114 0.5627714 0.609036179 –
allopurinol riboside – – 0.3719532± 0.1323726 0.3650547± 0.06673809 1.01889716801345 0.5605939 0.609036179 –
dimethylarginine – – 1.230438± 0.7525733 1.173309± 0.7855822 1.0486904984109 0.5587766 0.609036179 –
L-urobilin – – 0.796817± 2.111713 0.6537253± 1.831288 1.21888658737852 0.5562144 0.607804405 –
1-hydroxy-2-naphthalenecarboxylate – – 0.4330298± 0.2011362 0.4197426± 0.1650529 1.03165559083114 0.5538045 0.606714829 –
pentadecanoate – – 0.9888745± 0.3868104 0.9541526± 0.4962982 1.03639030067098 0.5521562 0.606456102 –
1-stearoylglycerophosphoinositol – – 1.083778± 0.5797164 1.120949± 0.4476456 0.966839704571751 0.5516525 0.606456102 –
N1-methyl-2-pyridone-5-carboxamide – – 1.439143± 2.519597 1.651051± 2.786109 0.871652662455612 0.5338651 0.589381001 –
oxypurinol – – 0.2009787± 0.1965611 0.1866021± 0.175692 1.07704414902083 0.5333791 0.589381001 –
beta-alanine – – 1.245561± 1.180895 1.349964± 1.391743 0.922662382107967 0.532368 0.589381001 –
dehydroisoandrosterone sulfate – – 1.124173± 1.0114224 1.194186± 0.8222146 0.941371779605522 0.5323421 0.589381001 –
fructose – – 1.291498± 1.0778149 1.216686± 0.8741036 1.06148833799353 0.530664 0.589381001 –
rosuvastatin – – 0.7110011± 0.0538696 0.7239232± 0.1955471 0.982149902089061 0.5302622 0.589381001 –
4-androsten-3beta,17beta-diol disulfate – – 1.483126± 1.575373 1.719853± 3.412772 0.862356259517528 0.5226853 0.586078412 –
2-methylbutyrylcarnitine – – 1.034754± 0.4126464 1.06628± 0.3793311 0.970433657200735 0.5222912 0.586078412 –
3-[3-(sulfooxy)phenyl]propanoic acid – – 0.6555851± 0.2012933 0.6792963± 0.3280622 0.965094466140917 0.5203679 0.586078412 –
alpha-ketoglutarate – – 0.9707989± 0.6326111 0.9231879± 0.5633581 1.05157238304358 0.5202245 0.586078412 –
2-arachidonoylglycerophosphoethanolamine – – 1.08832± 0.5469703 1.047797± 0.4663302 1.03867447606741 0.515771 0.584429195 –
taurodeoxycholate – – 1.484535± 3.144609 1.677809± 1.758627 0.884805719840578 0.5069555 0.575959868 –
3-methylxanthine – – 1.239771± 1.213973 1.347182± 1.312103 0.920269867026133 0.505989 0.575959868 –
atenolol – – 0.1700777± 0.8212973 0.1208495± 0.4227198 1.40735129230986 0.5046323 0.575959868 –
arabitol – – 1.045963± 0.6995286 1.089328± 0.3901972 0.96019105356697 0.5029231 0.57594965 –
pregn steroid monosulfate – – 1.247439± 0.8840049 1.18116± 0.7232688 1.05611348166209 0.5004367 0.574634604 –
behenate – – 0.559816± 0.7282428 0.6217984± 0.7290189 0.900317530569394 0.5000764 0.574634604 –
phenylalanylserine – – 1.0327404± 0.6200645 0.9822053± 0.5707889 1.05145064886129 0.4952394 0.571724045 –
taurolithocholate 3-sulfate – – 1.210812± 1.687749 1.322713± 1.036868 0.915400392980185 0.4910265 0.568388449 –
levulinate – – 1.017714± 1.5268931 1.116871± 0.8924128 0.911218932177485 0.4909044 0.568388449 –
N6-acetyllysine – – 1.029109± 0.2356439 1.048779± 0.2207845 0.981244857114797 0.4900023 0.568388449 –
bradykinin, des-arg(9) – – 1.374804± 1.684154 1.238255± 1.462809 1.11027534716193 0.4818281 0.562287655 –
N-acetyl-3-methylhistidine – – 0.5953585± 0.0972044 0.5879068± 0.07486928 1.01267496820925 0.4783556 0.55975634 –
valylarginine – – 0.9597936± 0.5334278 0.9143842± 0.4817542 1.04966118180957 0.4709807 0.552632262 –
leucylglycine – – 0.6172787± 0.4439992 0.7246684± 1.4047482 0.851808496134232 0.469775 0.552632262 –
myristate – – 1.178252± 0.5712113 1.107921± 0.8465139 1.06348015788129 0.4670593 0.551042217 –
homostachydrine – – 1.117606± 0.5709309 1.173934± 0.6326523 0.952017745460988 0.4662893 0.551042217 –
5-oxoproline – – 1.003324± 0.2046687 1.020258± 0.1668089 0.983402237473267 0.4566752 0.541767609 –
stearoylcarnitine – – 1.052357± 0.4914142 1.005607± 0.4995433 1.04648933430257 0.4557282 0.541767609 –
indoleacetate – – 1.171132± 0.9245894 1.107582± 0.5099506 1.05737724159475 0.4557017 0.541767609 –
creatine – – 1.174984± 0.8189461 1.251814± 0.8039395 0.938625067302331 0.45144 0.540032378 –
10-undecenoate (11:1n1) – – 1.152781± 0.6260122 1.096009± 0.5822844 1.05179884471752 0.4509516 0.540032378 –
alpha-glutamyltyrosine – – 0.9595798± 0.4875561 0.9152747± 0.4548508 1.04840634183377 0.4509256 0.540032378 –
methyl-4-hydroxybenzoate – – 0.546133± 0.8020692 0.4898837± 0.4356353 1.11482174238498 0.4439772 0.535580651 –
gamma-glutamylvaline – – 1.008617± 0.3220343 1.037207± 0.2817658 0.972435589038639 0.4434518 0.535580651 –
succinate – – 1.001865± 0.3907583 1.048758± 0.485464 0.955287111039916 0.4154044 0.50394377 –
glycerophosphorylcholine – – 1.015002± 0.3717453 1.053725± 0.3773621 0.963251322688557 0.4137549 0.503364527 –
1,6-anhydroglucose – – 1.172119± 1.383641 1.313564± 1.3213 0.892319673803484 0.4034647 0.492240258 –
2-hydroxyglutarate – – 1.151865± 0.8536413 1.066148± 0.7908583 1.08039878140746 0.4027454 0.492240258 –
tauroursodeoxycholate – – 0.662917± 1.105139 0.7821795± 1.135068 0.847525408170375 0.4008024 0.491786312 –
N-acetyl-1-methylhistidine – – 0.6996926± 1.285583 0.6047489± 0.6162848 1.1569968957364 0.3999557 0.491786312 –
succinylcarnitine – – 1.057484± 0.3339085 1.023336± 0.31157 1.03336929415168 0.3964158 0.489199445 –
glycocholate – – 2.251647± 6.940153 1.789766± 2.00554 1.25806781445172 0.3956208 0.489199445 –
leucylphenylalanine – – 0.7885117± 0.2265696 0.7674153± 0.1745633 1.02749019989568 0.3873191 0.48073639 –
phenylacetylglutamine – – 1.244585± 1.3117582 1.136857± 0.7772987 1.09475949921582 0.3864865 0.48073639 –
sphingosine 1-phosphate – – 0.9780936± 0.4131693 1.0216247± 0.3886034 0.957390321514349 0.3846749 0.480230326 –
3-hydroxyoctanoate – – 0.6725383± 0.3899758 0.6304021± 0.3788003 1.06684019612244 0.3826594 0.479106922 –
theophylline – – 1.869837± 7.023609 1.361886± 2.547313 1.37297615218895 0.3751937 0.471133144 –
stearate, methyl ester – – 0.9970372± 0.1920614 1.0453995± 0.5087333 0.953737972899356 0.3736515 0.47057246 –
3-methylhistidine – – 1.365599± 1.334511 1.574523± 2.046128 0.867309655051085 0.3686252 0.465607816 –
glycerol-2-phosphate – – 1.021371± 0.7286407 1.432229± 4.380684 0.713133863369615 0.3670498 0.464985544 –
estrone 3-sulfate – – 0.5487521± 0.0470431 0.5583032± 0.0960511 0.982892628951437 0.3650377 0.463804717 –
1,7-dimethylurate – – 1.096845± 0.8634745 1.007386± 0.7285712 1.08880310030118 0.3606289 0.459562816 –
gemfibrozil – – 0.7461± 0 0.7501089± 0.04110076 0.994655576010363 0.3599994 0.459562816 –
gabapentin – – 0.304067± 0.2417917 0.2834547± 0.1340012 1.07271814508632 0.356411 0.456899309 –
paroxetine – – 0.6933± 0 0.6981426± 0.0496479 0.993063594744111 0.3553775 0.456899309 –
deoxycarnitine – – 1.063959± 0.6475785 1.016268± 0.2044867 1.04692758209449 0.3540752 0.456631114 –
allantoin – – 0.8704149± 0.9195377 0.9699774± 0.8099508 0.897355855919942 0.3518648 0.45514723 –
glycerol-3-phosphate – – 1.181356± 1.128388 1.94099± 7.755732 0.60863579925708 0.3454691 0.448224272 –
1-eicosenoylglycerophosphocholine – – 0.923616± 0.7822634 1.025974± 0.8953461 0.900233339246414 0.3453241 0.448224272 –
N-acetylalliin – – 0.304633± 0.2384756 0.3438247± 0.3610297 0.886012552326811 0.3404345 0.444377239 –
caprate (10:0) – – 1.246593± 0.9090358 1.384326± 1.2372062 0.900505372289475 0.3380342 0.442589378 –
N2,N2-dimethylguanosine – – 1.045123± 0.4337455 1.001341± 0.318388 1.0437233669649 0.3359162 0.441161263 –
lactate – – 1.068399± 0.3208461 1.034458± 0.2555639 1.03281041859602 0.3347942 0.441036503 –
trans-4-hydroxyproline – – 1.025967± 0.4244863 1.076351± 0.4068141 0.953189990997361 0.3333577 0.440495408 –
7-alpha-hydroxycholesterol – – 0.4390606± 0.3296336 0.4919942± 0.4729913 0.892410113777764 0.3304468 0.437996608 –
gamma-CEHC glucuronide – – 0.7825138± 0.7532273 0.7120358± 0.4524948 1.09898097820362 0.3267142 0.434389878 –
stachydrine – – 3.168055± 5.162711 2.638223± 3.759305 1.20082911869088 0.3257607 0.434389878 –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – 1.021951± 0.323089 1.066598± 0.3745664 0.958140742810318 0.3236227 0.432960359 –
serine – – 1.048952± 0.310699 1.013898± 0.2651638 1.03457349753131 0.3230135 0.432960359 –
phenylcarnitine – – 0.9010202± 0.6865131 0.9738121± 0.5143602 0.925250569386024 0.3172934 0.427154092 –
beta-hydroxypyruvate – – 0.6941181± 0.3428237 0.6479216± 0.375231 1.07129952142358 0.3157563 0.42642155 –
gamma-glutamylphenylalanine – – 1.002503± 0.2525121 1.03288± 0.2327206 0.970590000774533 0.3149465 0.42642155 –
hydrochlorothiazide – – 0.2570766± 0.4244386 0.3259442± 0.5918385 0.788713528266495 0.3143084 0.42642155 –
1-dihomo-linoleoylglycerophosphocholine – – 0.9931787± 0.6732598 1.0754216± 0.6285495 0.923524969184178 0.3112443 0.424331352 –
piperine – – 1.310169± 1.757673 1.539684± 1.805 0.850933698083503 0.3094109 0.423175116 –
tartarate – – 0.5120149± 1.286982 0.7474205± 2.047028 0.685042623262273 0.3083857 0.423120587 –
myo-inositol – – 1.04179± 0.7075297 1.108779± 0.3917566 0.939583090949594 0.3051343 0.420001258 –
3-indoxyl sulfate – – 1.042797± 0.7867904 1.138239± 0.7065595 0.916149420288709 0.3027919 0.418117174 –
epiandrosterone sulfate – – 1.151135± 1.116176 1.296485± 1.11368 0.887889177275479 0.3013476 0.417465135 –
alpha-hydroxyisovalerate – – 1.446822± 1.9308686 1.275148± 0.8618735 1.13463064679551 0.3005911 0.417465135 –
pyruvate – – 1.237826± 0.6384399 1.144706± 0.7170382 1.08134839862812 0.2863569 0.399274099 –
threitol – – 1.139887± 0.9612257 1.263906± 0.8927664 0.901876405365589 0.283279 0.396269035 –
pyrophosphate – – 0.964233± 0.5382832 1.043674± 0.6082713 0.923883319887244 0.2828343 0.396269035 –
choline – – 1.043255± 0.2413635 1.014215± 0.1992124 1.02863298215862 0.2826552 0.396269035 –
1-stearoylglycerol – – 1.090807± 0.7430408 1.020861± 0.3377913 1.06851667367056 0.2757499 0.38954355 –
2-hydroxyoctanoate – – 0.4853606± 0.2898669 0.5300363± 0.3366183 0.915711999347969 0.2716737 0.38505184 –
5-alpha-androstan-3alpha,17beta-diol disulfate – – 0.5249947± 0.3729341 0.6095126± 0.6890529 0.861335270181453 0.2670756 0.379788191 –
campesterol – – 0.655217± 0.5397038 0.58543± 0.4753031 1.11920639529918 0.2663703 0.379788191 –
serylleucine – – 1.0639255± 0.7298565 0.8687411± 1.6083761 1.22467499235388 0.2630377 0.376539843 –
chenodeoxycholate – – 0.2440351± 0.5320306 0.3940058± 1.2365215 0.619369308776673 0.2610997 0.375015714 –
P-cresol sulfate – – 1.038501± 0.6853826 1.135088± 0.6637929 0.91490791903359 0.2540876 0.366168809 –
uridine – – 1.040666± 0.2436918 1.009417± 0.2017137 1.03095747347231 0.2530442 0.365892973 –
metformin – – 0.5765915± 0.1089159 0.5993374± 0.1753469 0.962048255289925 0.2504486 0.363363304 –
androsterone sulfate – – 1.326985± 1.3970079 1.173406± 0.8437635 1.13088308735425 0.2503904 0.363363304 –
palmitate, methyl ester – – 1.061772± 0.6158703 1.215615± 1.1998349 0.873444305968584 0.2430069 0.354965016 –
carnitine – – 0.995517± 0.2106721 1.023201± 0.1734553 0.972943732463123 0.2401905 0.352048394 –
betaine – – 1.069745± 0.3258525 1.024067± 0.2985595 1.04460450341628 0.239907 0.352048394 –
sucrose – – 0.9980351± 1.330491 1.2360016± 1.710138 0.807470718484507 0.237177 0.350020692 –
urate – – 0.9896947± 0.203009 1.0207974± 0.2102933 0.969530976469964 0.2363423 0.349991651 –
lidocaine – – 0.8763064± 0.0572489 0.8657521± 0.07525383 1.01219090314652 0.2346052 0.348621288 –
1-stearoylglycerophosphocholine – – 1.225807± 1.011201 1.367167± 0.8982341 0.896603706789295 0.2320099 0.345961859 –
malate – – 1.151086± 0.6901209 1.061722± 0.5293276 1.08416892557562 0.2280164 0.341191697 –
pro-hydroxy-pro – – 1.08573± 0.4758494 1.018874± 0.4117314 1.065617534651 0.2223307 0.333847031 –
andro steroid monosulfate – – 1.507591± 1.51226 1.30664± 1.166319 1.15379216922794 0.2174379 0.327645824 –
isoleucylthreonine – – 0.3164277± 0.6761366 0.2485037± 0.2400918 1.27333194636539 0.2163913 0.327216812 –
5-hydroxymethyl-2-furoic acid – – 0.5371777± 1.74813 0.7484653± 1.093724 0.717705550277348 0.2134105 0.323849766 –
biliverdin – – 1.158243± 0.6696873 1.069147± 0.4991139 1.08333372305212 0.2085239 0.317556422 –
ibuprofen – – 0.1068468± 0.2596346 0.3646858± 1.9749426 0.292983165234292 0.2084195 0.317556422 –
2-palmitoylglycerol – – 0.9731266± 0.5868459 1.2149953± 1.8080814 0.80093034104741 0.2069255 0.317373142 –
butyryl-carnitine – – 1.175564± 0.6088263 1.088488± 0.5128193 1.07999720713504 0.2068233 0.317373142 –
2-aminoheptanoate – – 1.15549± 0.4888648 1.080297± 0.4598151 1.06960400704621 0.2047266 0.316259599 –
3-hydroxypropanoate – – 1.041311± 0.5082655 1.143164± 0.680795 0.910902547665952 0.1997588 0.309699434 –
isobutyrylcarnitine – – 1.066319± 0.6686054 1.180042± 0.7173655 0.903628006460787 0.1992346 0.309699434 –
7-methylurate – – 1.064324± 1.080798 1.349526± 1.995551 0.788665057212681 0.1961362 0.306294504 –
3-hydroxycotinine glucuronide – – 0.3435032± 0.4204368 0.4158716± 0.4515586 0.825983789227252 0.1942903 0.304519207 –
hydroxycotinine – – 0.3707489± 1.0482756 0.5312042± 0.9395578 0.697940453031057 0.1932118 0.303938181 –
pseudoephedrine – – 0.7606± 0 0.7669± 0.04563748 0.991785108879906 0.1929233 0.303938181 –
2-arachidonoylglycerophosphocholine – – 1.02396± 0.4952371 1.098605± 0.424472 0.932054742150272 0.1880367 0.297980281 –
furosemide – – 0.3618936± 2.2867777 0.1398642± 0.2902412 2.58746412591642 0.1876029 0.297980281 –
trimethylamine n-oxide – – 0.9280564± 1.536182 0.7076816± 1.1956 1.31140388558923 0.1853021 0.295830112 –
glutamine – – 0.9834149± 0.1544811 1.0094926± 0.1554955 0.9741675174241 0.1838047 0.294534436 –
7-beta-hydroxycholesterol – – 0.7092277± 0.5153432 0.7998505± 0.5473697 0.886700327123631 0.1814289 0.291816206 –
N-acetylglycine – – 1.372749± 0.9398 1.209513± 0.9620726 1.13496010377731 0.1757478 0.283741204 –
sorbitol – – 0.7408287± 0.4971148 0.8512563± 0.7060983 0.870276907201744 0.1749716 0.283554024 –
valerylcarnitine – – 0.7506213± 0.4477842 0.6762532± 0.4242761 1.10997079200512 0.173024 0.281459886 –
cholate – – 3.924235± 9.310286 2.636918± 6.343259 1.48819000059918 0.1713685 0.279826886 –
2-palmitoylglycerophosphoethanolamine – – 1.073811± 0.8819952 1.203763± 0.6695664 0.892045194942858 0.1679469 0.275286502 –
3-hydroxy-2-ethylpropionate – – 1.0641032± 0.5271901 0.9758226± 0.4911614 1.09046787807538 0.1649039 0.271334198 –
gentisate – – 0.4325649± 0.7376361 0.6901968± 1.6999354 0.626726898762788 0.1607915 0.265585207 –
hydroquinone sulfate – – 0.5218309± 0.1859336 0.5732405± 0.327446 0.910317571769615 0.1584757 0.262770726 –
ethyl glucuronide – – 0.5042426± 0.2753748 0.9088763± 2.7335823 0.554797831123993 0.1532484 0.255088325 –
2-propylpentanoate – – 5.6850606± 50.580659 0.4312479± 0.2322498 13.182813411961 0.1520951 0.254153567 –
glutathione, oxidized – – 0.7124606± 0.7780699 0.6260258± 0.1903747 1.1380690699968 0.1481787 0.248576432 –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – 0.4587436± 0.128391 0.4438426± 0.04056138 1.03357271248862 0.146788 0.247209119 –
4-acetamidobutanoate – – 1.139863± 0.6407716 1.050214± 0.3890295 1.08536260228868 0.144754 0.244743448 –
7-dehydrocholesterol – – 0.5723489± 1.4712166 0.4101521± 0.2528413 1.39545524696814 0.1398844 0.23744492 –
hydroxypioglitazone – – 0.7796915± 0.0576105 0.7723221± 0.02354522 1.00954187378556 0.1369712 0.233422539 –
saccharin – – 0.8342255± 2.458275 1.7332053± 5.571154 0.481319495157325 0.1360352 0.232751195 –
beta-tocopherol – – 0.8444245± 0.6633512 0.7318553± 0.5618406 1.15381346558534 0.1356722 0.232751195 –
sorbate – – 0.1986± 0 0.2239074± 0.1629141 0.886973811495288 0.1338327 0.230821977 –
1,5-anhydroglucitol – – 1.0200968± 0.3469864 0.9498011± 0.3815291 1.07401096924398 0.1331728 0.230609873 –
benzoate – – 0.9917489± 0.1451509 1.0149921± 0.1088335 0.977100117330963 0.1324616 0.230307092 –
palmitoleate – – 1.445518± 1.066521 1.226851± 1.188029 1.17823435771744 0.1320389 0.230307092 –
phenol sulfate – – 1.195339± 1.088053 1.399766± 1.067083 0.853956304125118 0.131868 0.230307092 –
ketopioglitazone – – 0.5675213± 0.1130928 0.5530547± 0.04622068 1.02615762961602 0.1300511 0.228896185 –
glutamate – – 1.125203± 0.4834663 1.039322± 0.4192745 1.08263175416281 0.1236486 0.218522937 –
methylphosphate – – 0.8196255± 0.387553 0.9053926± 0.4635268 0.905270818427277 0.1228316 0.217976199 –
pregnen-diol disulfate – – 1.494456± 1.206241 1.25233± 1.258735 1.19334041346929 0.12269 0.217976199 –
homocitrulline – – 1.408464± 1.1977382 1.217225± 0.8359681 1.15711064100721 0.1187494 0.212488074 –
citrulline – – 1.016207± 0.4586533 1.104633± 0.439792 0.919949883807563 0.1167183 0.209727511 –
3-hydroxyhippurate – – 0.9791053± 1.442961 1.2817411± 1.544195 0.763886950336538 0.1130389 0.203969449 –
1-arachidonylglycerol – – 1.145357± 0.7423133 1.029968± 0.4710747 1.11203163593432 0.1121526 0.203224022 –
scyllo-inositol – – 1.173702± 1.441796 1.483677± 1.585696 0.791076494412194 0.1110753 0.202124758 –
inosine – – 1.141773± 0.7818268 1.321941± 0.9369812 0.863709499894473 0.1086552 0.19856239 –
caprylate – – 1.117916± 0.7273599 1.315064± 1.0652386 0.850084862789948 0.1066181 0.19567225 –
metoprolol – – 0.7861745± 4.1213318 0.2853747± 0.8015676 2.75488506864834 0.1065769 0.19567225 –
7-ketodeoxycholate – – 0.3950383± 0.4188813 0.3283289± 0.2638717 1.20317858098998 0.1026103 0.18994035 –
xylose – – 0.9926883± 1.05832 1.2979132± 1.634773 0.76483411987797 0.100322 0.186508322 –
docosapentaenoate – – 1.240809± 0.6118596 1.08418± 0.7959096 1.14446770831412 0.0941095 0.175719426 –
dimethylglycine – – 1.120207± 0.409837 1.0328± 0.4145819 1.08463109992254 0.09408 0.175719426 –
3-methylglutarylcarnitine – – 1.529246± 1.682068 1.24456± 1.094842 1.22874429517259 0.0873939 0.164611696 –
3,7-dimethylurate – – 0.5399255± 0.3006117 0.6491416± 0.5802655 0.831753041247087 0.0873713 0.164611696 –
2-ethylhexanoate – – 0.9751989± 0.3361686 1.0515621± 0.3555787 0.927381178914683 0.0837851 0.1592108 –
thymol sulfate – – 1.970629± 3.964192 3.01435± 5.109094 0.653749232836267 0.0829149 0.158257424 –
glycine – – 1.036981± 0.3624612 1.129279± 0.4382136 0.918268204757195 0.0783974 0.15030303 –
triamterene – – 0.156± 0 0.1959789± 0.2169353 0.796004059620704 0.0752943 0.145001169 –
2,3-dihydroxyisovalerate – – 0.4015596± 0.2473656 0.6117021± 1.1269887 0.656462680118312 0.0749676 0.145001169 –
adenosine 5'-monophosphate – – 1.5438223± 8.7152447 0.4087458± 0.4005822 3.77697409979503 0.0734333 0.142697019 –
glycerol – – 1.499348± 2.8207456 1.119157± 0.4770869 1.33971194390063 0.0711183 0.13882663 –
glycolate – – 0.9956798± 0.2439497 1.0617837± 0.3093829 0.937742592959376 0.0709693 0.13882663 –
1,3-dipalmitoylglycerol – – 0.7706074± 0.7195836 0.9575826± 0.8628192 0.804742483833771 0.0707479 0.13882663 –
carboxyibuprofen – – 0.3452372± 1.692852 1.9124995± 8.275412 0.180516230200322 0.0701033 0.138737219 –
tryptophan betaine – – 1.152673± 1.117393 1.421133± 1.196625 0.811094387365574 0.0698094 0.138737219 –
2-aminophenol sulfate – – 0.8746117± 1.048572 1.1621179± 1.34129 0.752601521756097 0.0694025 0.13862797 –
2-hydroxyisobutyrate – – 1.232674± 1.0396193 1.070787± 0.4553191 1.15118506294903 0.0688955 0.138258416 –
cortisone – – 1.042866± 0.3049293 0.9794105± 0.2590661 1.06478948306149 0.0681638 0.137432102 –
pyridoxate – – 1.382239± 3.050998 3.177348± 9.24473 0.435029150096244 0.0676056 0.136949616 –
nicotinamide – – 1.36923± 1.6683087 1.078041± 0.9989875 1.27010939287096 0.067506 0.136949616 –
2-oleoylglycerophosphocholine – – 1.006452± 0.4601786 1.100634± 0.378594 0.91442931982839 0.0674848 0.136949616 –
isoleucine – – 1.00305± 0.2624543 1.068135± 0.287188 0.939066691008159 0.0654316 0.13444838 –
1-eicosatrienoylglycerophosphocholine – – 1.007613± 0.4817879 1.10787± 0.3901111 0.909504725283653 0.0606657 0.125254805 –
1-palmitoylplasmenylethanolamine – – 1.002367± 0.3026432 1.074404± 0.3028707 0.932951664364615 0.0600286 0.124538049 –
1-margaroylglycerophosphocholine – – 0.9875989± 0.6679198 1.1383037± 0.6111115 0.867605806780739 0.0587317 0.12243893 –
N-stearoyltaurine – – 0.9699223± 0.5549434 0.8417863± 0.5261781 1.15221915585939 0.058661 0.12243893 –
trizma acetate – – 0.12058511± 0.2299662 0.08633421± 0.06663499 1.39672454291294 0.0584758 0.12243893 –
guanosine – – 1.021035± 0.7122059 1.200728± 0.7676449 0.850346623048684 0.0581058 0.12243893 –
lipitor – – 0.4310564± 0.1349587 0.4123± 0 1.04549211739025 0.0571579 0.121517581 –
acetylphosphate – – 0.9956245± 0.1757046 1.0388458± 0.1806018 0.958394884014548 0.0565116 0.120741171 –
1,2-dipalmitoylglycerol – – 0.5805277± 0.4567087 0.7296679± 0.6776875 0.795605370607642 0.0546818 0.117415854 –
1-oleoylglycerophosphocholine – – 1.005537± 0.4388026 1.100231± 0.3627992 0.913932619604429 0.0546353 0.117415854 –
gluconate – – 1.205331± 0.596744 1.080778± 0.4651412 1.11524383360875 0.0545955 0.117415854 –
phenylalanine – – 0.9977372± 0.173342 1.0399853± 0.1725929 0.959376252722034 0.0535742 0.116789403 –
warfarin – – 0.3583053± 0.2393343 0.3060142± 0.198163 1.1708780180789 0.052038 0.114019369 –
hexadecanedioate – – 1.662312± 1.364365 1.293999± 1.560202 1.28463159554219 0.0519835 0.114019369 –
1-docosahexaenoylglycerophosphocholine – – 0.9833436± 0.3660085 1.0874832± 0.4487183 0.904237968917589 0.0517788 0.114019369 –
bradykinin – – 0.4487809± 0.5007939 0.6294832± 0.8174506 0.712935468333388 0.0498646 0.110955676 –
salicyluric glucuronide – – 0.4491128± 1.282961 1.1200979± 3.163427 0.400958523357646 0.048835 0.109230662 –
kynurenine – – 1.086674± 0.3964937 1.008205± 0.2643555 1.07783040155524 0.0483843 0.108789023 –
lysine – – 0.9895128± 0.2804536 1.0610621± 0.2815248 0.932568225742866 0.0443819 0.100315203 –
leucine – – 1.002526± 0.2668922 1.073271± 0.2826482 0.934084681315343 0.0440341 0.100055682 –
isovalerylcarnitine – – 1.034822± 0.5851652 1.182996± 0.579405 0.874746829236954 0.0439539 0.100055682 –
3-phenylpropionate – – 0.541133± 0.4391733 0.6736432± 0.5487695 0.803293197348389 0.0421008 0.096685851 –
ibuprofen acyl glucuronide – – 0.6547777± 0.0346867 0.6824358± 0.1280405 0.959471499004009 0.0411351 0.094976057 –
2-palmitoleoylglycerophosphocholine – – 0.6545904± 0.4224283 0.77788± 0.5015499 0.841505630688538 0.0410686 0.094976057 –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – 1.762436± 3.241193 2.725454± 3.90986 0.646657767843449 0.0398357 0.092975633 –
N-acetylserine – – 1.0869266± 0.6126509 0.9606332± 0.4081916 1.13146891029792 0.0397238 0.092975633 –
pregnanediol-3-glucuronide – – 1.16292± 0.7034856 1.001118± 0.5759074 1.16162130737835 0.0394656 0.092975633 –
4-hydroxyphenylacetate – – 1.2224989± 1.5712596 0.9462268± 0.6780978 1.29197238970615 0.0393207 0.092975633 –
1,11-undecanedicarboxylate – – 0.4615404± 0.1791254 0.5304747± 0.2923338 0.870051672586836 0.0366199 0.087369234 –
delta-tocopherol – – 0.8434681± 1.1693359 0.6148732± 0.6572094 1.3717756766761 0.035809 0.085911986 –
1-palmitoylglycerophosphoinositol – – 0.9683777± 0.3660035 1.0869184± 0.4727865 0.890938731003174 0.0334976 0.08081794 –
aspartylphenylalanine – – 1.340828± 1.1479631 1.115561± 0.6269617 1.20193158419844 0.0331613 0.080458569 –
2-aminobutyrate – – 1.124172± 0.4246283 1.029227± 0.30986 1.09224884306378 0.0330697 0.080458569 –
arachidate – – 1.160416± 0.515786 1.039558± 0.4101385 1.11625902547044 0.0329869 0.080458569 –
13-octadecenoate (18:1n5) – – 0.9067489± 0.7562197 0.7268111± 0.6151441 1.24757161798987 0.0325457 0.080326516 –
myristoleate – – 1.519384± 1.135099 1.199169± 1.197807 1.26703075212918 0.0316826 0.078648313 –
threonine – – 1.002537± 0.3298883 1.095235± 0.3449329 0.915362456459116 0.0313244 0.078211018 –
N1-methyladenosine – – 1.064187± 0.2178878 1.007433± 0.2021858 1.05633526001233 0.0308515 0.077480935 –
salicylate – – 0.4369074± 1.744181 2.8833421± 10.837299 0.151528117319135 0.0304207 0.076848453 –
3-methyl-2-oxobutyrate – – 1.07292± 0.2871296 0.99162± 0.2999378 1.0819870514915 0.029971 0.076160285 –
eicosapentaenoate – – 1.078149± 0.5845547 1.412598± 1.4284136 0.763238373550012 0.0298903 0.076160285 –
pantothenate – – 1.123752± 0.7011326 1.439946± 1.3160309 0.780412598805789 0.0298841 0.076160285 –
ornithine – – 1.005514± 0.7650679 1.219207± 0.7766344 0.824727876398348 0.0289604 0.074922252 –
glutarylcarnitine – – 1.103581± 0.4102591 1.005856± 0.320352 1.09715605414692 0.0286005 0.074439678 –
indolelactate – – 0.9761287± 0.4009176 1.1065789± 0.4988518 0.882113964038172 0.0279858 0.073283815 –
alpha-tocopherol – V 1.002835± 0.425534 1.120921± 0.4151652 0.89465270077017 0.0259186 0.068287014 –
p-acetamidophenylglucuronide – – 1.5924234± 7.647851 0.3280626± 1.023404 4.85402298219913 0.0255278 0.067672746 –
N6-carbamoylthreonyladenosine – – 1.190028± 0.9765044 1.007899± 0.3747601 1.18070163776331 0.0244562 0.065234577 –
4-ethylphenylsulfate – – 1.241148± 1.498616 2.211468± 4.021845 0.561232629185681 0.0243451 0.065234577 –
arabinose – – 0.9176894± 0.5347307 1.0732979± 0.5508252 0.855018350450513 0.0243132 0.065234577 –
2-piperidinone – – 3.618559± 5.456544 2.206856± 4.584601 1.6396896761728 0.0226162 0.061472279 –
1-palmitoleoylglycerophosphocholine – – 1.000837± 0.5878249 1.16338± 0.5450408 0.860283828155891 0.0218185 0.059681845 –
ADSGEGDFXAEGGGVR – – 1.351411± 0.8137344 1.142502± 0.6664687 1.18285219632001 0.0216791 0.059680784 –
N-palmitoyltaurine – – 0.7524287± 0.4283303 0.6377763± 0.3695217 1.17976898796647 0.0202874 0.056210382 –
1-eicosatrienoylglycerophosphoethanolamine – – 1.02061± 0.558327 1.196584± 0.6143779 0.852936358834816 0.0198668 0.055402627 –
2-hydroxyibuprofen – – 0.389317± 1.620013 2.501071± 8.648568 0.155660115206645 0.019569 0.054929141 –
phosphate – V 0.9902234± 0.1644398 1.0462695± 0.1990623 0.946432444030912 0.0189469 0.053533462 –
1-linolenoylglycerophosphocholine – – 0.9933649± 0.6456574 1.1884047± 0.6529089 0.835880992392575 0.0179632 0.051091457 –
inositol 1-phosphate – V 0.9531117± 0.4427782 1.0794205± 0.4084556 0.882984619988225 0.0176547 0.050549198 –
indolepropionate – – 1.047653± 0.642224 1.310207± 0.9606886 0.79960876411132 0.0170575 0.049168508 –
1-oleoylglycerophosphoinositol – – 1.048283± 0.5200857 1.236761± 0.6639869 0.847603538597999 0.0164798 0.047826237 –
2-stearoylglycerophosphocholine – – 1.060066± 0.6958314 1.310221± 0.8787484 0.809074194353472 0.0164411 0.047826237 –
dihomo-linoleate – – 1.1092564± 0.3511675 0.9896847± 0.407727 1.12081797364353 0.0155611 0.045782746 –
taurocholenate sulfate – – 1.41708± 1.5698676 1.094168± 0.6632425 1.2951210417413 0.0154661 0.045782746 –
N-ethylglycinexylidide – – 0.6307787± 1.5447672 0.3517405± 0.1455454 1.79330699763036 0.0139079 0.041500997 –
valine – – 0.9836223± 0.1859707 1.0549163± 0.24668 0.932417387047674 0.0138691 0.041500997 –
glycerate – – 0.9840202± 0.2958047 1.0851216± 0.3362597 0.906829428148882 0.0136964 0.041448334 –
7-methylxanthine – – 1.029862± 0.8448635 1.422744± 1.4169686 0.723856154023493 0.0136926 0.041448334 –
2-hydroxyhippurate – – 0.5152872± 1.692007 2.7504126± 8.607883 0.187349054465501 0.0131783 0.040458542 –
oleate (18:1n9) – – 1.292579± 0.6680247 1.065943± 0.7456325 1.21261549632579 0.0131417 0.040458542 –
N-acetyl-beta-alanine – – 1.280541± 0.6263652 1.090035± 0.5955121 1.17477053489108 0.0131189 0.040458542 –
arachidonate – V 1.113699± 0.3113646 1.005789± 0.3566317 1.10728890453167 0.0129245 0.040458542 –
cis-4-decenoyl carnitine – – 1.215493± 0.6414901 1.048875± 0.4598628 1.15885401024908 0.0125903 0.039802692 –
4-acetamidophenol – – 0.7151638± 1.5846529 0.3297916± 0.9786866 2.16853249142792 0.0121678 0.038763266 –
pyridoxal – – 0.6027011± 0.3797131 0.7735111± 0.599421 0.779175761020107 0.0121105 0.038763266 –
1-arachidonoylglyercophosphate – – 1.250393± 0.7616457 1.053623± 0.5290762 1.18675560423415 0.0116941 0.037830494 –
trigonelline – – 0.7678989± 0.9815459 1.1022484± 1.0734746 0.696665923942371 0.0115385 0.0376162 –
N-methyl-acetaminophen sulfate 1 – – 0.5603106± 0.5231164 0.4577042± 0.1273324 1.22417622560597 0.0109549 0.036013448 –
gamma-glutamyltyrosine – – 0.9873574± 0.2674595 1.0852868± 0.319351 0.909766340104754 0.0108883 0.036013448 –
ribose – – 1.0335777± 0.6093635 0.8567974± 0.5141425 1.20632683992739 0.0108682 0.036013448 –
adrenate (22:4n6) – – 1.1609915± 0.502184 0.9994289± 0.4941887 1.16165492112545 0.0103424 0.034834732 –
2-linoleoylglycerophosphocholine – – 0.983266± 0.528815 1.137719± 0.4432422 0.86424327975537 0.0100597 0.034171522 –
N-acetylalanine – V 1.0308628± 0.3164823 0.9473979± 0.2181509 1.08809909753864 0.0098328 0.033685739 –
decanoylcarnitine – – 1.27854± 0.9771238 1.048468± 0.5154983 1.2194363585727 0.0097704 0.033685739 –
cystine – – 0.911183± 0.3725111 1.050226± 0.4464398 0.867606591343197 0.009638 0.033570032 –
2-hydroxyacetaminophen sulfate – – 0.6440968± 1.5414878 0.2906505± 0.7458756 2.21605261301804 0.0095528 0.033552855 –
N1-methylguanosine – – 0.8850128± 0.3740717 0.77629± 0.305577 1.14005436112793 0.0093478 0.033124888 –
2-palmitoylglycerophosphocholine – – 0.9975553± 0.4483349 1.1341674± 0.3939895 0.879548556941418 0.0090681 0.032434562 –
octanoylcarnitine – – 1.349846± 1.1458219 1.083672± 0.5573134 1.24562229161591 0.0087722 0.031680219 –
4-methylcatechol sulfate – – 1.012283± 0.7124231 1.302724± 0.9405676 0.777051010037429 0.0086376 0.031477991 –
pseudo uridine – – 1.134551± 0.3924447 1.031103± 0.2584172 1.10032751335221 0.0083532 0.030749492 –
cotinine – – 0.2966096± 0.5117091 0.4955063± 0.6243191 0.598599049093826 0.0078334 0.029190502 –
glycocholenate sulfate – – 1.259294± 0.7623709 1.054352± 0.5134749 1.19437720988816 0.007779 0.029190502 –
gamma-glutamylleucine – – 0.9858851± 0.3376543 1.1080621± 0.3724111 0.889738129297988 0.0077039 0.029190502 –
9-methyluric acid – – 0.7676947± 0.5621754 0.9725684± 0.6234902 0.789347772352053 0.0075035 0.028782416 –
HWESASXX – – 1.224618± 0.6751861 1.029173± 0.5145271 1.18990490422893 0.0071361 0.027725921 –
propionylcarnitine – – 0.9578457± 0.3301857 1.0743± 0.3453522 0.891599832449037 0.0070313 0.027598124 –
2-hydroxystearate – V 1.071784± 0.2271114 0.9912795± 0.2379984 1.08121271548539 0.0068445 0.027175059 –
indoleacetylglutamine – – 0.6494511± 1.1635291 0.4074358± 0.2752601 1.59399615841318 0.0068358 0.027175059 –
sarcosine – – 0.6758489± 0.3276988 0.8139574± 0.4335298 0.830324658268356 0.0067512 0.027175059 –
theobromine – V 1.029067± 0.8584048 1.437394± 1.3011977 0.715925487375069 0.0061223 0.025297307 –
N-formylmethionine – – 1.151652± 0.4243536 1.021229± 0.3444315 1.12771180606896 0.0058394 0.024511099 –
3-ethylphenylsulfate – – 0.2839479± 0.2284561 0.81439± 1.8395668 0.34866329399919 0.0056983 0.024232022 –
2-linoleoylglycerophosphoethanolamine – – 0.985783± 0.5462642 1.225757± 0.7370529 0.804223838819603 0.0054391 0.023524587 –
1-docosapentaenoylglycerophosphocholine – – 0.9646862± 0.4179374 1.1248426± 0.4702664 0.857618834848538 0.0054235 0.023524587 –
2-methoxyacetaminophen glucuronide – – 0.6992138± 1.9269981 0.2935253± 0.3749915 2.38212447104219 0.0053855 0.023524587 –
4-acetylphenol sulfate – – 0.3694606± 0.2695673 0.4939837± 0.3849266 0.747920629769768 0.0052185 0.023403164 –
threonate – – 0.9227585± 0.8023379 1.2047447± 0.7880352 0.765936965732242 0.0050812 0.023128436 –
1-palmitoylglycerophosphocholine – – 0.9436638± 0.2811104 1.0361384± 0.2486787 0.910750725964794 0.005075 0.023128436 –
3-hydroxydecanoate – – 1.1461926± 1.0187571 0.8496374± 0.7202518 1.34903736582217 0.0049207 0.022996212 –
15-methylpalmitate – – 1.238347± 0.5173678 1.038687± 0.5772795 1.19222345133808 0.0048476 0.022956581 –
phenylalanyltryptophan – – 0.8427883± 0.4132307 0.9893779± 0.4069964 0.8518365934796 0.0047715 0.022906153 –
4-acetaminophen sulfate – – 0.8771074± 2.4290968 0.3091968± 0.9095422 2.83672858192582 0.0046718 0.022766793 –
heme – – 1.7830511± 4.182296 0.8006479± 1.59717 2.22701027505349 0.0046608 0.022766793 –
10-heptadecenoate (17:1n7) – – 1.333939± 0.7715005 1.052413± 0.7856552 1.26750524746464 0.0045273 0.022695544 –
1-stearoylglycerophosphoethanolamine – – 0.9731681± 0.3666285 1.0982768± 0.3362096 0.886086367298298 0.0044751 0.022695544 –
riboflavin – V 0.9552777± 0.5302281 1.2389121± 0.8798746 0.771061724233705 0.0042882 0.02226035 –
3-(cystein-s-yl)acetaminophen – – 0.9673862± 2.6449852 0.3467458± 0.9121789 2.78990026699674 0.0038858 0.020958834 –
stearoyl sphingomyelin – – 1.134978± 0.4245994 1.000518± 0.3315197 1.13439038578017 0.0037208 0.020563785 –
palmitoyl ethanolamide – – 1.097583± 0.359208 0.9805805± 0.2941306 1.11931962750636 0.0036803 0.020563785 –
5-dodecenoate (12:1n7) – – 1.546729± 1.2764549 1.137816± 0.9975586 1.35938411834602 0.0033538 0.019631853 –
hippurate – V 1.029847± 1.063944 1.420652± 1.040638 0.724911519499497 0.0033414 0.019631853 –
cholesterol – – 0.9487085± 0.1522138 1.0097426± 0.1682058 0.939554793469147 0.0032646 0.019631853 –
azelate – V 0.9385702± 0.3581637 1.1286984± 0.5664229 0.831550926270472 0.0031792 0.019631853 –
tyrosine – – 0.9790851± 0.224101 1.0804332± 0.2889861 0.906196792175583 0.0030713 0.01946876 –
palmitoylcarnitine – – 1.1492904± 0.524511 0.9850884± 0.3857642 1.16668757849549 0.0030672 0.01946876 –
oleoylcarnitine – – 1.236451± 0.5950513 1.041986± 0.4571983 1.18662918695645 0.002538 0.01790019 –
palmitate – – 1.1670574± 0.4166779 0.9881837± 0.4866408 1.18101259917564 0.0024619 0.01783485 –
1-pentadecanoylglycerophosphocholine – – 0.8905053± 0.4558914 1.0764168± 0.4878576 0.827286697866477 0.0021979 0.017070445 –
linolenate [alpha or gamma; (18:3n3 or 6)] – – 1.469596± 1.0603021 1.110096± 0.8408337 1.3238458655828 0.0020912 0.016890877 –
pyroglutamine – – 1.262256± 0.733077 1.017322± 0.5550783 1.24076349474404 0.0018742 0.016307726 –
1-linoleoylglycerophosphocholine – – 0.9610957± 0.3700645 1.0965816± 0.3269616 0.876447042335928 0.0018292 0.016307726 –
octadecanedioate – – 1.459505± 0.9515637 1.097342± 0.8914816 1.33003657929798 0.0017857 0.016307726 –
N-acetylthreonine – – 1.1273883± 0.5703726 0.9535426± 0.3460807 1.18231560918201 0.0016015 0.015945538 –
lathosterol – – 0.5577266± 0.39668 0.7702595± 0.5742902 0.724076236644923 0.0013861 0.015374512 –
paraxanthine – V 0.8349149± 0.8945667 1.1984211± 0.8908108 0.696679072155856 0.0013598 0.015374512 –
3-methyl catechol sulfate – – 0.4148532± 0.167443 0.5420979± 0.3617576 0.765273578812978 0.0013231 0.015374512 –
2-methoxyacetaminophen sulfate – – 0.7957106± 1.7060047 0.3230037± 0.7300487 2.46347209025779 0.0012074 0.01536176 –
1-linoleoylglycerophosphoethanolamine – – 0.9665223± 0.4564428 1.1659516± 0.4957366 0.8289557645446 0.0011806 0.01536176 –
hexanoylcarnitine – – 1.270953± 0.8678851 1.017203± 0.43319 1.24945856431804 0.0011161 0.01536176 –
3-(N-acetyl-L-cystein-S-yl) acetaminophen – – 0.7767798± 1.5777617 0.3465342± 0.5995318 2.24156749896547 0.0010363 0.01536176 –
N-acetylcarnosine – – 0.7983755± 0.4907039 1.0048058± 0.4851702 0.794557017883456 0.0008715 0.015006832 –
isoleucylvaline – – 0.938316± 0.4309972 1.120237± 0.42475 0.837604899677479 0.0008171 0.015006832 –
2-ethylphenylsulfate – – 0.4375191± 0.1019677 0.6461379± 0.5931575 0.677129603448428 0.0008099 0.015006832 –
proline – – 0.9385032± 0.3029347 1.1049505± 0.4217501 0.849362211248377 0.0007253 0.015006832 –
cyclo(gly-pro) – – 0.858067± 0.6567153 1.208274± 0.8786657 0.710159285062825 0.0007103 0.015006832 –
tryptophan – – 0.945816± 0.1884884 1.038218± 0.2242702 0.910999424013068 0.0006709 0.015006832 –
i-urobilinogen – – 1.2836574± 2.167096 0.6305758± 1.0372 2.03569087173977 0.0006654 0.015006832 –
2-oleoylglycerophosphoethanolamine – – 0.9788436± 0.6468944 1.2623211± 0.6415722 0.775431544319429 0.0005438 0.015006832 –
N-acetylmethionine – V 1.1641053± 0.5503488 0.9748595± 0.354519 1.19412623049783 0.0005385 0.015006832 –
o-sulfo-l-tyrosine – – 1.290214± 0.7619987 1.043654± 0.416612 1.23624687875484 0.0004885 0.015006832 –
1-palmitoylglycerophosphoglycerol – – 0.8428138± 0.3536023 1.0080384± 0.375692 0.836092950427285 0.0004374 0.015006832 –
quinate – V 0.7863202± 0.8655946 1.2846232± 1.211069 0.612101820985329 0.0004238 0.015006832 –
gamma-glutamylmethionine – – 0.9659968± 0.2916682 1.1222005± 0.3709541 0.860805889856581 0.0004119 0.015006832 –
ADpSGEGDFXAEGGGVR – – 1.41656± 1.1987445 1.035354± 0.5972281 1.36818904452004 0.0003979 0.015006832 –
phenylalanylphenylalanine – – 1.2485138± 0.7498722 0.9770753± 0.5108574 1.2778071454677 0.00039 0.015006832 –
linoleate – – 1.2241117± 0.5623745 0.9794995± 0.5211318 1.2497318273261 0.0003374 0.015006832 –
methionine – V 0.9703404± 0.2671491 1.0918958± 0.2642577 0.88867490835664 0.0003276 0.015006832 –
alanine – – 0.9644947± 0.2833716 1.0890479± 0.2653567 0.885631109522364 0.0003222 0.015006832 –
1-eicosapentaenoylglycerophosphocholine – – 0.9285436± 0.5808483 1.3117832± 0.9169857 0.707848370066029 0.0002553 0.015006832 –
gamma-tocopherol – – 1.3036106± 0.7717303 0.9814279± 0.6415495 1.32827954045325 0.0002384 0.015006832 –
phenylalanylleucine – – 1.364011± 1.0672817 1.032278± 0.4223071 1.32136013748234 0.0002206 0.015006832 –
nonadecanoate (19:0) – – 1.1771947± 0.4140729 0.9891926± 0.3749849 1.19005611242947 0.0001501 0.015006832 –
cis-vaccenate (18:1n7) – – 1.324933± 0.6893607 1.016947± 0.6063136 1.30285354104 0.0001455 0.015006832 –
1-eicosapentaenoylglycerophosphoethanolamine – – 0.8823755± 0.5398115 1.3140168± 1.010291 0.67151005984094 0.0001301 0.015006832 –
ascorbate – V 0.6943213± 0.8740479 1.1995205± 1.1003519 0.578832375103218 0.0001253 0.015006832 –
4-vinylphenol sulfate – – 0.9819798± 0.9348394 1.6027011± 1.3796927 0.612703017424771 0.0001025 0.015006832 –
1-palmitoylglycerophosphoethanolamine – – 0.9311149± 0.395417 1.1256047± 0.3861447 0.827213052681816 0.0000925 0.015006832 –
2-hydroxydecanoate – – 0.9250043± 0.564878 1.3751063± 1.025125 0.672678395844743 0.0000906 0.015006832 –
acetylcarnitine – – 1.1267415± 0.353238 0.9733468± 0.2791747 1.157595114095 0.0000863 0.015006832 –
12-HETE – – 2.180786± 2.727428 1.225474± 1.28091 1.77954489446533 0.0000735 0.015006832 –
1-methylxanthine – – 0.8128883± 0.7619573 1.2638179± 0.9447917 0.643200495894227 0.0000722 0.015006832 –
acisoga – – 1.244486± 0.5162271 1.005327± 0.4281235 1.23789175064432 0.0000467 0.015006832 –
N-oleoyltaurine – – 0.957766± 0.6892129 0.6583605± 0.4942552 1.45477439791725 0.0000359 0.015006832 –
docosapentaenoate – – 1.33738± 0.5699663 1.036585± 0.5635383 1.2901788082984 0.0000327 0.015006832 –
N-(2-furoyl)glycine – – 0.6716606± 0.9388018 1.4546716± 1.6501217 0.461726619258945 0.0000263 0.015006832 –
o-cresol sulfate – – 0.4204436± 0.310361 0.8805158± 1.012468 0.47749693986184 0.0000227 0.015006832 –
DSGEGDFXAEGGGVR – – 1.2156074± 0.5519371 0.9904832± 0.3257576 1.22728724727487 0.0000222 0.015006832 –
1-oleoylglycerophosphoethanolamine – – 0.9096777± 0.4512945 1.1716358± 0.477344 0.776416784123531 0.0000132 0.015006832 –
hypoxanthine – – 1.1361± 0.3282431 0.9941789± 0.2066439 1.14275207409854 0.0000126 0.015006832 –
pelargonate – V 0.9449255± 0.1431241 1.0330258± 0.1629988 0.914716263620909 0.000012 0.015006832 –
margarate (17:0) – – 1.2574511± 0.5272238 0.9636958± 0.5179013 1.30482160449387 0.000011 0.015006832 –
lauroylcarnitine – – 1.2984989± 0.89537 0.9171495± 0.5116314 1.41579851485499 0.00000746 0.015006832 –
N-acetylneuraminate – V 1.2324011± 0.5777806 0.9765911± 0.3560096 1.26194176866859 0.00000644 0.015006832 –
aspartate – – 1.1197606± 0.2316768 0.9907889± 0.2130476 1.13017071547733 0.00000478 0.015006832 –
C-glycosyltryptophan – – 1.27782± 0.6412334 1.018404± 0.2969777 1.25472798614302 0.00000473 0.015006832 –
hydroxybutyrylcarnitine – – 1.63519± 1.1995588 1.070692± 0.8167798 1.52722725116093 0.0000047 0.015006832 –
eicosenoate – – 1.360784± 0.7068789 0.9745737± 0.6290958 1.39628639681124 0.00000454 0.015006832 –
cortisol – V 1.1981351± 0.4646532 0.9698453± 0.3325259 1.23538785000041 0.00000318 0.015006832 –
caffeine – – 0.7963787± 0.9253227 1.5008963± 1.2752895 0.530602080903258 0.00000289 0.015006832 –
3-aminophenol – – 0.5471277± 0.3469513 0.94405± 0.758545 0.579553731264234 0.00000222 0.015006832 –
1,3,7-trimethylurate – – 0.6281543± 0.6598457 1.1192521± 0.85074 0.561226822804264 0.00000149 0.015006832 –
1-myristoylglycerophosphocholine – – 0.8812628± 0.5312323 1.2314353± 0.5784728 0.715638734734988 0.00000137 0.015006832 –
dihomo-linoleate – – 1.3407734± 0.6343485 0.9676405± 0.5687728 1.38561108180156 0.000000958 0.015006832 –
2-hydroxypalmitate – – 1.1243872± 0.245949 0.9808521± 0.2150171 1.1463371490972 0.000000809 0.015006832 –
3-hydroxybutyrate – – 3.210772± 4.479762 1.303132± 1.82276 2.46388853930377 0.000000646 0.015006832 –
10-nonadecenoate (19:1n9) – – 1.4019894± 0.7263689 0.9696805± 0.6326986 1.4458261252031 0.000000464 0.015006832 –
histidine – – 0.9254521± 0.1700337 1.0373216± 0.170973 0.892155431835219 0.000000387 0.015006832 –
17-methylstearate – – 1.3487383± 0.661618 0.9728763± 0.5192543 1.3863409973087 0.000000325 0.015006832 –
cysteine – – 0.8982138± 0.2592517 1.0673047± 0.2545761 0.841572045920907 0.000000316 0.015006832 –
2-hydroxybutyrate – – 1.403545± 0.7636425 0.99769± 0.5246037 1.40679469574718 0.0000003 0.015006832 –
catechol sulfate – – 0.8187319± 0.5048314 1.2485226± 0.6983893 0.655760576540625 0.000000209 0.015006832 –
stearate (18:0) – – 1.2064638± 0.3877398 0.9566221± 0.3563258 1.26117073816296 0.000000139 0.015006832 –
oleic ethanolamide – – 1.2343521± 0.4963115 0.9597453± 0.3232153 1.28612466244951 0.0000000495 0.015006832 –
acetoacetate – – 2.299084± 2.155784 1.186305± 1.122495 1.9380209979727 0.0000000257 0.015006832 –
docosadienoate – – 1.3765± 0.6926747 0.94999± 0.4728787 1.44896262065916 0.00000000348 0.015006832 –
mannose – – 1.347401± 0.5050614 1.007233± 0.4078225 1.33772523338691 0.00000000337 0.015006832 –
3-methyl catechol sulfate – – 0.5482138± 0.5799176 1.2148795± 0.8428238 0.451249527216485 0.0000000000325 0.015006832 –
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
3-methoxytyramine sulfate – – – – – – –
amitriptyline – – – – – – –
carbamazepine – – – – – – –
cimetidine – – – – – – –
codeine – – – – – – –
dexamethasone – – – – – – –
diltiazem – – – – – – –
doxylamine – – – – – – –
equol sulfate – – – – – – –
famotidine – – – – – – –
fexofenadine – – – – – – –
homoveratric acid – – – – – – –
hydroxybupropion – – – – – – –
indomethecin – – – – – – –
lactose – – – – – – –
lansoprazole – – – – – – –
meglumine – – – – – – –
meprobamate – – – – – – –
ofloxacin – – – – – – –
pantoprazole – – – – – – –
phenobarbital – – – – – – –
picolinate – – – – – – –
pyridoxine – – – – – – –
topiramate – – – – – – –
venlafaxine – – – – – – –
verapamil – – – – – – –
norfluoxetine – – – – – – –
sucralose – – – – – – –
ribitol – – – – – – –
diphenhydramine – – – – – – –
dodecanedioate – – – – – – –
arginine – – – – – – –
bilirubin (Z,Z) – – – – – – –
sorbose – – – – – – –
1-palmitoylglycerol – – – – – – –
allopurinol – – – – – – –
palmitoyl sphingomyelin – – – – – – –
3-(4-hydroxyphenyl)lactate – – – – – – –
erythronate – – – – – – –
stearidonate – – – – – – –
myristoylcarnitine – – – – – – –
xanthine – – – – – – –
glycochenodeoxycholate – – – – – – –
maltose – – – – – – –
stearamide – – – – – – –
2-docosahexaenoylglycerophosphoethanolamine – – – – – – –
fumarate – – – – – – –
alpha-hydroxyisocaproate – – – – – – –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – – – – – –
gamma-glutamylisoleucine – – – – – – –
1-arachidonoylglycerophosphocholine – – – – – – –
caproate – – – – – – –
chiro-inositol – – – – – – –
4-methyl-2-oxopentanoate – – – – – – –
phenyllactate – – – – – – –
cyclo(gly-pro) – – – – – – –
2-linoleoylglycerol – – – – – – –
mannitol – – – – – – –
imidazole propionate – – – – – – –
3-hydroxysebacate – – – – – – –
deoxycholate – – – – – – –
cysteine-glutathione disulfide – – – – – – –
dihydroferulic acid – – – – – – –
3-hydroxyisobutyrate – – – – – – –
methyl indole-3-acetate – – – – – – –
sebacate – – – – – – –
2-arachidonoyl glycerol – – – – – – –
taurochenodeoxycholate – – – – – – –
erucate – – – – – – –
taurocholate – – – – – – –
erythritol – – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – – –
gamma-CEHC – – – – – – –
docosahexaenoate – – – – – – –
nicotinurate – – – – – – –
urea – – – – – – –
xylonate – – – – – – –
1-arachidonoylglycerophosphoethanolamine – – – – – – –
3-dehydrocarnitine – – – – – – –
3-aminoisobutyrate – – – – – – –
1-arachidonoylglycerophosphoinositol – – – – – – –
asparagine – – – – – – –
N-delta-acetylornithine – – – – – – –
fluoxetine – – – – – – –
gamma-glutamylglutamine – – – – – – –
fucose – – – – – – –
adenosine – – – – – – –
leucylalanine – – – – – – –
3-methoxytyrosine – – – – – – –
N-methyl proline – – – – – – –
cystine – – – – – – –
2-aminooctanoate – – – – – – –
glycodeoxycholate – – – – – – –
xylitol – – – – – – –
serotonin – – – – – – –
1,2-propanediol – – – – – – –
isoleucylglycine – – – – – – –
desmethylnaproxen sulfate – – – – – – –
orotate – – – – – – –
omeprazole – – – – – – –
pipecolate – – – – – – –
beta-sitosterol – – – – – – –
metoprolol acid metabolite – – – – – – –
3-methyl-2-oxovalerate – – – – – – –
laurate – – – – – – –
creatinine – – – – – – –
N-acetylphenylalanine – – – – – – –
naproxen – – – – – – –
citrate – – – – – – –
tetradecanedioate – – – – – – –
1,3-dimethylurate – – – – – – –
S-methylcysteine – – – – – – –
3-(3-hydroxyphenyl)propionate – – – – – – –
ectoine – – – – – – –
5-alpha-androstan-3alpha,17beta-diol disulfate – – – – – – –
1-linoleoylglycerol – – – – – – –
bisphenol a monosulfate – – – – – – –
1-docosahexaenoylglycerophosphoethanolamine – – – – – – –
arabonate – – – – – – –
1-methylurate – – – – – – –
alpha-CEHC glucuronide – – – – – – –
celecoxib – – – – – – –
bilirubin (E,E) – – – – – – –
pioglitazone – – – – – – –
pregnenolone sulfate – – – – – – –
methyl-beta-glucopyranoside – – – – – – –
cinnamoylglycine – – – – – – –
5-alpha-androstan-3beta,17beta-diol disulfate – – – – – – –
glucose – – – – – – –
ranitidine – – – – – – –
beta-hydroxyisovalerate – – – – – – –
2-stearoylglycerophosphoinositol – – – – – – –
glycolithocholate sulfate – – – – – – –
7-methylguanine – – – – – – –
escitalopram – – – – – – –
isovalerate – – – – – – –
quinine – – – – – – –
desvenlafaxine – – – – – – –
allopurinol riboside – – – – – – –
dimethylarginine – – – – – – –
L-urobilin – – – – – – –
1-hydroxy-2-naphthalenecarboxylate – – – – – – –
pentadecanoate – – – – – – –
1-stearoylglycerophosphoinositol – – – – – – –
N1-methyl-2-pyridone-5-carboxamide – – – – – – –
oxypurinol – – – – – – –
beta-alanine – – – – – – –
dehydroisoandrosterone sulfate – – – – – – –
fructose – – – – – – –
rosuvastatin – – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – – –
2-methylbutyrylcarnitine – – – – – – –
3-[3-(sulfooxy)phenyl]propanoic acid – – – – – – –
alpha-ketoglutarate – – – – – – –
2-arachidonoylglycerophosphoethanolamine – – – – – – –
taurodeoxycholate – – – – – – –
3-methylxanthine – – – – – – –
atenolol – – – – – – –
arabitol – – – – – – –
pregn steroid monosulfate – – – – – – –
behenate – – – – – – –
phenylalanylserine – – – – – – –
taurolithocholate 3-sulfate – – – – – – –
levulinate – – – – – – –
N6-acetyllysine – – – – – – –
bradykinin, des-arg(9) – – – – – – –
N-acetyl-3-methylhistidine – – – – – – –
valylarginine – – – – – – –
leucylglycine – – – – – – –
myristate – – – – – – –
homostachydrine – – – – – – –
5-oxoproline – – – – – – –
stearoylcarnitine – – – – – – –
indoleacetate – – – – – – –
creatine – – – – – – –
10-undecenoate (11:1n1) – – – – – – –
alpha-glutamyltyrosine – – – – – – –
methyl-4-hydroxybenzoate – – – – – – –
gamma-glutamylvaline – – – – – – –
succinate – – – – – – –
glycerophosphorylcholine – – – – – – –
1,6-anhydroglucose – – – – – – –
2-hydroxyglutarate – – – – – – –
tauroursodeoxycholate – – – – – – –
N-acetyl-1-methylhistidine – – – – – – –
succinylcarnitine – – – – – – –
glycocholate – – – – – – –
leucylphenylalanine – – – – – – –
phenylacetylglutamine – – – – – – –
sphingosine 1-phosphate – – – – – – –
3-hydroxyoctanoate – – – – – – –
theophylline – – – – – – –
stearate, methyl ester – – – – – – –
3-methylhistidine – – – – – – –
glycerol-2-phosphate – – – – – – –
estrone 3-sulfate – – – – – – –
1,7-dimethylurate – – – – – – –
gemfibrozil – – – – – – –
gabapentin – – – – – – –
paroxetine – – – – – – –
deoxycarnitine – – – – – – –
allantoin – – – – – – –
glycerol-3-phosphate – – – – – – –
1-eicosenoylglycerophosphocholine – – – – – – –
N-acetylalliin – – – – – – –
caprate (10:0) – – – – – – –
N2,N2-dimethylguanosine – – – – – – –
lactate – – – – – – –
trans-4-hydroxyproline – – – – – – –
7-alpha-hydroxycholesterol – – – – – – –
gamma-CEHC glucuronide – – – – – – –
stachydrine – – – – – – –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – – – – – –
serine – – – – – – –
phenylcarnitine – – – – – – –
beta-hydroxypyruvate – – – – – – –
gamma-glutamylphenylalanine – – – – – – –
hydrochlorothiazide – – – – – – –
1-dihomo-linoleoylglycerophosphocholine – – – – – – –
piperine – – – – – – –
tartarate – – – – – – –
myo-inositol – – – – – – –
3-indoxyl sulfate – – – – – – –
epiandrosterone sulfate – – – – – – –
alpha-hydroxyisovalerate – – – – – – –
pyruvate – – – – – – –
threitol – – – – – – –
pyrophosphate – – – – – – –
choline – – – – – – –
1-stearoylglycerol – – – – – – –
2-hydroxyoctanoate – – – – – – –
5-alpha-androstan-3alpha,17beta-diol disulfate – – – – – – –
campesterol – – – – – – –
serylleucine – – – – – – –
chenodeoxycholate – – – – – – –
P-cresol sulfate – – – – – – –
uridine – – – – – – –
metformin – – – – – – –
androsterone sulfate – – – – – – –
palmitate, methyl ester – – – – – – –
carnitine – – – – – – –
betaine – – – – – – –
sucrose – – – – – – –
urate – – – – – – –
lidocaine – – – – – – –
1-stearoylglycerophosphocholine – – – – – – –
malate – – – – – – –
pro-hydroxy-pro – – – – – – –
andro steroid monosulfate – – – – – – –
isoleucylthreonine – – – – – – –
5-hydroxymethyl-2-furoic acid – – – – – – –
biliverdin – – – – – – –
ibuprofen – – – – – – –
2-palmitoylglycerol – – – – – – –
butyryl-carnitine – – – – – – –
2-aminoheptanoate – – – – – – –
3-hydroxypropanoate – – – – – – –
isobutyrylcarnitine – – – – – – –
7-methylurate – – – – – – –
3-hydroxycotinine glucuronide – – – – – – –
hydroxycotinine – – – – – – –
pseudoephedrine – – – – – – –
2-arachidonoylglycerophosphocholine – – – – – – –
furosemide – – – – – – –
trimethylamine n-oxide – – – – – – –
glutamine – – – – – – –
7-beta-hydroxycholesterol – – – – – – –
N-acetylglycine – – – – – – –
sorbitol – – – – – – –
valerylcarnitine – – – – – – –
cholate – – – – – – –
2-palmitoylglycerophosphoethanolamine – – – – – – –
3-hydroxy-2-ethylpropionate – – – – – – –
gentisate – – – – – – –
hydroquinone sulfate – – – – – – –
ethyl glucuronide – – – – – – –
2-propylpentanoate – – – – – – –
glutathione, oxidized – – – – – – –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – – – – – –
4-acetamidobutanoate – – – – – – –
7-dehydrocholesterol – – – – – – –
hydroxypioglitazone – – – – – – –
saccharin – – – – – – –
beta-tocopherol – – – – – – –
sorbate – – – – – – –
1,5-anhydroglucitol – – – – – – –
benzoate – – – – – – –
palmitoleate – – – – – – –
phenol sulfate – – – – – – –
ketopioglitazone – – – – – – –
glutamate – – – – – – –
methylphosphate – – – – – – –
pregnen-diol disulfate – – – – – – –
homocitrulline – – – – – – –
citrulline – – – – – – –
3-hydroxyhippurate – – – – – – –
1-arachidonylglycerol – – – – – – –
scyllo-inositol – – – – – – –
inosine – – – – – – –
caprylate – – – – – – –
metoprolol – – – – – – –
7-ketodeoxycholate – – – – – – –
xylose – – – – – – –
docosapentaenoate – – – – – – –
dimethylglycine – – – – – – –
3-methylglutarylcarnitine – – – – – – –
3,7-dimethylurate – – – – – – –
2-ethylhexanoate – – – – – – –
thymol sulfate – – – – – – –
glycine – – – – – – –
triamterene – – – – – – –
2,3-dihydroxyisovalerate – – – – – – –
adenosine 5'-monophosphate – – – – – – –
glycerol – – – – – – –
glycolate – – – – – – –
1,3-dipalmitoylglycerol – – – – – – –
carboxyibuprofen – – – – – – –
tryptophan betaine – – – – – – –
2-aminophenol sulfate – – – – – – –
2-hydroxyisobutyrate – – – – – – –
cortisone – – – – – – –
pyridoxate – – – – – – –
nicotinamide – – – – – – –
2-oleoylglycerophosphocholine – – – – – – –
isoleucine – – – – – – –
1-eicosatrienoylglycerophosphocholine – – – – – – –
1-palmitoylplasmenylethanolamine – – – – – – –
1-margaroylglycerophosphocholine – – – – – – –
N-stearoyltaurine – – – – – – –
trizma acetate – – – – – – –
guanosine – – – – – – –
lipitor – – – – – – –
acetylphosphate – – – – – – –
1,2-dipalmitoylglycerol – – – – – – –
1-oleoylglycerophosphocholine – – – – – – –
gluconate – – – – – – –
phenylalanine – – – – – – –
warfarin – – – – – – –
hexadecanedioate – – – – – – –
1-docosahexaenoylglycerophosphocholine – – – – – – –
bradykinin – – – – – – –
salicyluric glucuronide – – – – – – –
kynurenine – – – – – – –
lysine – – – – – – –
leucine – – – – – – –
isovalerylcarnitine – – – – – – –
3-phenylpropionate – – – – – – –
ibuprofen acyl glucuronide – – – – – – –
2-palmitoleoylglycerophosphocholine – – – – – – –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – – – – – –
N-acetylserine – – – – – – –
pregnanediol-3-glucuronide – – – – – – –
4-hydroxyphenylacetate – – – – – – –
1,11-undecanedicarboxylate – – – – – – –
delta-tocopherol – – – – – – –
1-palmitoylglycerophosphoinositol – – – – – – –
aspartylphenylalanine – – – – – – –
2-aminobutyrate – – – – – – –
arachidate – – – – – – –
13-octadecenoate (18:1n5) – – – – – – –
myristoleate – – – – – – –
threonine – – – – – – –
N1-methyladenosine – – – – – – –
salicylate – – – – – – –
3-methyl-2-oxobutyrate – – – – – – –
eicosapentaenoate – – – – – – –
pantothenate – – – – – – –
ornithine – – – – – – –
glutarylcarnitine – – – – – – –
indolelactate – – – – – – –
alpha-tocopherol – V – – – – –
p-acetamidophenylglucuronide – – – – – – –
N6-carbamoylthreonyladenosine – – – – – – –
4-ethylphenylsulfate – – – – – – –
arabinose – – – – – – –
2-piperidinone – – – – – – –
1-palmitoleoylglycerophosphocholine – – – – – – –
ADSGEGDFXAEGGGVR – – – – – – –
N-palmitoyltaurine – – – – – – –
1-eicosatrienoylglycerophosphoethanolamine – – – – – – –
2-hydroxyibuprofen – – – – – – –
phosphate – V – – – – –
1-linolenoylglycerophosphocholine – – – – – – –
inositol 1-phosphate – V – – – – –
indolepropionate – – – – – – –
1-oleoylglycerophosphoinositol – – – – – – –
2-stearoylglycerophosphocholine – – – – – – –
dihomo-linoleate – – – – – – –
taurocholenate sulfate – – – – – – –
N-ethylglycinexylidide – – – – – – –
valine – – – – – – –
glycerate – – – – – – –
7-methylxanthine – – – – – – –
2-hydroxyhippurate – – – – – – –
oleate (18:1n9) – – – – – – –
N-acetyl-beta-alanine – – – – – – –
arachidonate – V – – – – –
cis-4-decenoyl carnitine – – – – – – –
4-acetamidophenol – – – – – – –
pyridoxal – – – – – – –
1-arachidonoylglyercophosphate – – – – – – –
trigonelline – – – – – – –
N-methyl-acetaminophen sulfate 1 – – – – – – –
gamma-glutamyltyrosine – – – – – – –
ribose – – – – – – –
adrenate (22:4n6) – – – – – – –
2-linoleoylglycerophosphocholine – – – – – – –
N-acetylalanine – V – – – – –
decanoylcarnitine – – – – – – –
cystine – – – – – – –
2-hydroxyacetaminophen sulfate – – – – – – –
N1-methylguanosine – – – – – – –
2-palmitoylglycerophosphocholine – – – – – – –
octanoylcarnitine – – – – – – –
4-methylcatechol sulfate – – – – – – –
pseudo uridine – – – – – – –
cotinine – – – – – – –
glycocholenate sulfate – – – – – – –
gamma-glutamylleucine – – – – – – –
9-methyluric acid – – – – – – –
HWESASXX – – – – – – –
propionylcarnitine – – – – – – –
2-hydroxystearate – V – – – – –
indoleacetylglutamine – – – – – – –
sarcosine – – – – – – –
theobromine – V – – – – –
N-formylmethionine – – – – – – –
3-ethylphenylsulfate – – – – – – –
2-linoleoylglycerophosphoethanolamine – – – – – – –
1-docosapentaenoylglycerophosphocholine – – – – – – –
2-methoxyacetaminophen glucuronide – – – – – – –
4-acetylphenol sulfate – – – – – – –
threonate – – – – – – –
1-palmitoylglycerophosphocholine – – – – – – –
3-hydroxydecanoate – – – – – – –
15-methylpalmitate – – – – – – –
phenylalanyltryptophan – – – – – – –
4-acetaminophen sulfate – – – – – – –
heme – – – – – – –
10-heptadecenoate (17:1n7) – – – – – – –
1-stearoylglycerophosphoethanolamine – – – – – – –
riboflavin – V – – – – –
3-(cystein-s-yl)acetaminophen – – – – – – –
stearoyl sphingomyelin – – – – – – –
palmitoyl ethanolamide – – – – – – –
5-dodecenoate (12:1n7) – – – – – – –
hippurate – V – – – – –
cholesterol – – – – – – –
azelate – V – – – – –
tyrosine – – – – – – –
palmitoylcarnitine – – – – – – –
oleoylcarnitine – – – – – – –
palmitate – – – – – – –
1-pentadecanoylglycerophosphocholine – – – – – – –
linolenate [alpha or gamma; (18:3n3 or 6)] – – – – – – –
pyroglutamine – – – – – – –
1-linoleoylglycerophosphocholine – – – – – – –
octadecanedioate – – – – – – –
N-acetylthreonine – – – – – – –
lathosterol – – – – – – –
paraxanthine – V – – – – –
3-methyl catechol sulfate – – – – – – –
2-methoxyacetaminophen sulfate – – – – – – –
1-linoleoylglycerophosphoethanolamine – – – – – – –
hexanoylcarnitine – – – – – – –
3-(N-acetyl-L-cystein-S-yl) acetaminophen – – – – – – –
N-acetylcarnosine – – – – – – –
isoleucylvaline – – – – – – –
2-ethylphenylsulfate – – – – – – –
proline – – – – – – –
cyclo(gly-pro) – – – – – – –
tryptophan – – – – – – –
i-urobilinogen – – – – – – –
2-oleoylglycerophosphoethanolamine – – – – – – –
N-acetylmethionine – V – – – – –
o-sulfo-l-tyrosine – – – – – – –
1-palmitoylglycerophosphoglycerol – – – – – – –
quinate – V – – – – –
gamma-glutamylmethionine – – – – – – –
ADpSGEGDFXAEGGGVR – – – – – – –
phenylalanylphenylalanine – – – – – – –
linoleate – – – – – – –
methionine – V – – – – –
alanine – – – – – – –
1-eicosapentaenoylglycerophosphocholine – – – – – – –
gamma-tocopherol – – – – – – –
phenylalanylleucine – – – – – – –
nonadecanoate (19:0) – – – – – – –
cis-vaccenate (18:1n7) – – – – – – –
1-eicosapentaenoylglycerophosphoethanolamine – – – – – – –
ascorbate – V – – – – –
4-vinylphenol sulfate – – – – – – –
1-palmitoylglycerophosphoethanolamine – – – – – – –
2-hydroxydecanoate – – – – – – –
acetylcarnitine – – – – – – –
12-HETE – – – – – – –
1-methylxanthine – – – – – – –
acisoga – – – – – – –
N-oleoyltaurine – – – – – – –
docosapentaenoate – – – – – – –
N-(2-furoyl)glycine – – – – – – –
o-cresol sulfate – – – – – – –
DSGEGDFXAEGGGVR – – – – – – –
1-oleoylglycerophosphoethanolamine – – – – – – –
hypoxanthine – – – – – – –
pelargonate – V – – – – –
margarate (17:0) – – – – – – –
lauroylcarnitine – – – – – – –
N-acetylneuraminate – V – – – – –
aspartate – – – – – – –
C-glycosyltryptophan – – – – – – –
hydroxybutyrylcarnitine – – – – – – –
eicosenoate – – – – – – –
cortisol – V – – – – –
caffeine – – – – – – –
3-aminophenol – – – – – – –
1,3,7-trimethylurate – – – – – – –
1-myristoylglycerophosphocholine – – – – – – –
dihomo-linoleate – – – – – – –
2-hydroxypalmitate – – – – – – –
3-hydroxybutyrate – – – – – – –
10-nonadecenoate (19:1n9) – – – – – – –
histidine – – – – – – –
17-methylstearate – – – – – – –
cysteine – – – – – – –
2-hydroxybutyrate – – – – – – –
catechol sulfate – – – – – – –
stearate (18:0) – – – – – – –
oleic ethanolamide – – – – – – –
acetoacetate – – – – – – –
docosadienoate – – – – – – –
mannose – – – – – – –
3-methyl catechol sulfate – – – – – – –

Paper graphical summary