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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)52, 4252, 4252, 42
Mean age (range) (M,F)68.768.768.7
Smoking status–––
Participants(Control) Type at-risk controls at-risk controls at-risk controls
Number190190190
Gender (M,F)96, 9496, 9496, 94
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

Statistical analysis
Differential analysis method two- sample independent t test
Classification method –
Survival analysis method –

Lung cancer-related metabolites identified in the paper

Metabolite Author-emphasized biomarkers Mean concentration (case) Mean concentration (control) Fold change (case/control) P-value FDR VIP
ranitidine – 0.06633404± 0.2078001 0.08365368± 0.2898363 0.79 0.61 0.64 –
ibuprofen – 0.1068468± 0.2596346 0.3646858± 1.9749426 0.29 0.21 0.32 –
trizma acetate – 0.12058511± 0.2299662 0.08633421± 0.06663499 1.40 0.06 0.12 –
triamterene – 0.156± 0 0.1959789± 0.2169353 0.80 0.08 0.15 –
atenolol – 0.1700777± 0.8212973 0.1208495± 0.4227198 1.41 0.50 0.58 –
desmethylnaproxen sulfate – 0.1893936± 0.6691751 0.2372632± 1.2272296 0.80 0.72 0.71 –
sorbate – 0.1986± 0 0.2239074± 0.1629141 0.89 0.13 0.23 –
oxypurinol – 0.2009787± 0.1965611 0.1866021± 0.175692 1.08 0.53 0.59 –
pioglitazone – 0.2217564± 0.142062 0.2130242± 0.1422255 1.04 0.63 0.65 –
desvenlafaxine – 0.2241128± 0.2503437 0.1995989± 0.3706925 1.12 0.56 0.61 –
chenodeoxycholate – 0.2440351± 0.5320306 0.3940058± 1.2365215 0.62 0.26 0.38 –
hydrochlorothiazide – 0.2570766± 0.4244386 0.3259442± 0.5918385 0.79 0.31 0.43 –
3-ethylphenylsulfate – 0.2839479± 0.2284561 0.81439± 1.8395668 0.35 5.70e-03 0.02 –
cotinine – 0.2966096± 0.5117091 0.4955063± 0.6243191 0.60 7.83e-03 0.03 –
omeprazole – 0.299116± 0.6665806 0.3392384± 0.9616133 0.88 0.72 0.71 –
gabapentin – 0.304067± 0.2417917 0.2834547± 0.1340012 1.07 0.36 0.46 –
N-acetylalliin – 0.304633± 0.2384756 0.3438247± 0.3610297 0.89 0.34 0.44 –
isoleucylthreonine – 0.3164277± 0.6761366 0.2485037± 0.2400918 1.27 0.22 0.33 –
3-hydroxycotinine glucuronide – 0.3435032± 0.4204368 0.4158716± 0.4515586 0.83 0.19 0.30 –
carboxyibuprofen – 0.3452372± 1.692852 1.9124995± 8.275412 0.18 0.07 0.14 –
warfarin – 0.3583053± 0.2393343 0.3060142± 0.198163 1.17 0.05 0.11 –
furosemide – 0.3618936± 2.2867777 0.1398642± 0.2902412 2.59 0.19 0.30 –
sucralose – 0.365134± 0.3478445 0.3655058± 0.3046101 1.00 0.99 0.80 –
4-acetylphenol sulfate – 0.3694606± 0.2695673 0.4939837± 0.3849266 0.75 5.22e-03 0.02 –
hydroxycotinine – 0.3707489± 1.0482756 0.5312042± 0.9395578 0.70 0.19 0.30 –
allopurinol riboside – 0.3719532± 0.1323726 0.3650547± 0.06673809 1.02 0.56 0.61 –
2-hydroxyibuprofen – 0.389317± 1.620013 2.501071± 8.648568 0.16 0.02 0.05 –
7-ketodeoxycholate – 0.3950383± 0.4188813 0.3283289± 0.2638717 1.20 0.10 0.19 –
2,3-dihydroxyisovalerate – 0.4015596± 0.2473656 0.6117021± 1.1269887 0.66 0.07 0.15 –
allopurinol – 0.4123777± 0.096737 0.41319± 0.09839214 1.00 0.95 0.80 –
3-methyl catechol sulfate – 0.4148532± 0.167443 0.5420979± 0.3617576 0.77 1.32e-03 0.02 –
o-cresol sulfate – 0.4204436± 0.310361 0.8805158± 1.012468 0.48 2.27e-05 0.02 –
lipitor – 0.4310564± 0.1349587 0.4123± 0 1.05 0.06 0.12 –
gentisate – 0.4325649± 0.7376361 0.6901968± 1.6999354 0.63 0.16 0.27 –
1-hydroxy-2-naphthalenecarboxylate – 0.4330298± 0.2011362 0.4197426± 0.1650529 1.03 0.55 0.61 –
salicylate – 0.4369074± 1.744181 2.8833421± 10.837299 0.15 0.03 0.08 –
2-ethylphenylsulfate – 0.4375191± 0.1019677 0.6461379± 0.5931575 0.68 8.10e-04 0.02 –
7-alpha-hydroxycholesterol – 0.4390606± 0.3296336 0.4919942± 0.4729913 0.89 0.33 0.44 –
orotate – 0.4474234± 0.4697187 0.4720668± 0.5870706 0.95 0.72 0.71 –
bradykinin – 0.4487809± 0.5007939 0.6294832± 0.8174506 0.71 0.05 0.11 –
salicyluric glucuronide – 0.4491128± 1.282961 1.1200979± 3.163427 0.40 0.05 0.11 –
5-alpha-pregnan-3alpha,20beta-diol disulfate – 0.4587436± 0.128391 0.4438426± 0.04056138 1.03 0.15 0.25 –
1,11-undecanedicarboxylate – 0.4615404± 0.1791254 0.5304747± 0.2923338 0.87 0.04 0.09 –
dihydroferulic acid – 0.4756053± 0.5711514 0.4870005± 0.4792256 0.98 0.86 0.78 –
bisphenol a monosulfate – 0.4813128± 0.6786275 0.51732± 0.6359867 0.93 0.66 0.68 –
2-hydroxyoctanoate – 0.4853606± 0.2898669 0.5300363± 0.3366183 0.92 0.27 0.39 –
ethyl glucuronide – 0.5042426± 0.2753748 0.9088763± 2.7335823 0.55 0.15 0.26 –
3-hydroxysebacate – 0.5045181± 0.1496998 0.5082263± 0.1856982 0.99 0.87 0.78 –
tartarate – 0.5120149± 1.286982 0.7474205± 2.047028 0.69 0.31 0.42 –
sorbose – 0.5134245± 0.9634344 0.5188284± 0.8959057 0.99 0.96 0.80 –
2-hydroxyhippurate – 0.5152872± 1.692007 2.7504126± 8.607883 0.19 0.01 0.04 –
alpha-hydroxyisocaproate – 0.5212011± 0.2979558 0.5260658± 0.3071843 0.99 0.90 0.79 –
hydroquinone sulfate – 0.5218309± 0.1859336 0.5732405± 0.327446 0.91 0.16 0.26 –
5-alpha-androstan-3alpha,17beta-diol disulfate – 0.5249947± 0.3729341 0.6095126± 0.6890529 0.86 0.27 0.38 –
5-hydroxymethyl-2-furoic acid – 0.5371777± 1.74813 0.7484653± 1.093724 0.72 0.21 0.32 –
3,7-dimethylurate – 0.5399255± 0.3006117 0.6491416± 0.5802655 0.83 0.09 0.16 –
3-phenylpropionate – 0.541133± 0.4391733 0.6736432± 0.5487695 0.80 0.04 0.10 –
fluoxetine – 0.5413319± 0.0478167 0.54372± 0.07504652 1.00 0.78 0.74 –
methyl indole-3-acetate – 0.5425564± 0.5218705 0.5265179± 0.7800068 1.03 0.86 0.78 –
methyl-4-hydroxybenzoate – 0.546133± 0.8020692 0.4898837± 0.4356353 1.11 0.44 0.54 –
5-alpha-androstan-3alpha,17beta-diol disulfate – 0.5464543± 0.4148592 0.5235621± 0.4190867 1.04 0.66 0.68 –
3-aminophenol – 0.5471277± 0.3469513 0.94405± 0.758545 0.58 2.22e-06 0.02 –
3-methyl catechol sulfate – 0.5482138± 0.5799176 1.2148795± 0.8428238 0.45 3.25e-11 0.02 –
estrone 3-sulfate – 0.5487521± 0.0470431 0.5583032± 0.0960511 0.98 0.37 0.46 –
3-aminoisobutyrate – 0.5518223± 0.5322613 0.5377568± 0.3229472 1.03 0.78 0.74 –
metoprolol acid metabolite – 0.5543032± 1.877388 0.4672516± 1.665705 1.19 0.69 0.69 –
lathosterol – 0.5577266± 0.39668 0.7702595± 0.5742902 0.72 1.39e-03 0.02 –
behenate – 0.559816± 0.7282428 0.6217984± 0.7290189 0.90 0.50 0.57 –
N-methyl-acetaminophen sulfate 1 – 0.5603106± 0.5231164 0.4577042± 0.1273324 1.22 0.01 0.04 –
beta-sitosterol – 0.5664819± 0.4404987 0.5450616± 0.4616278 1.04 0.71 0.70 –
ketopioglitazone – 0.5675213± 0.1130928 0.5530547± 0.04622068 1.03 0.13 0.23 –
N-acetylphenylalanine – 0.5712415± 0.4150463 0.5889153± 0.2894286 0.97 0.68 0.68 –
7-dehydrocholesterol – 0.5723489± 1.4712166 0.4101521± 0.2528413 1.40 0.14 0.24 –
metformin – 0.5765915± 0.1089159 0.5993374± 0.1753469 0.96 0.25 0.36 –
1,2-dipalmitoylglycerol – 0.5805277± 0.4567087 0.7296679± 0.6776875 0.80 0.05 0.12 –
stearamide – 0.5885904± 0.3991945 0.5825111± 0.4005045 1.01 0.90 0.79 –
N-acetyl-3-methylhistidine – 0.5953585± 0.0972044 0.5879068± 0.07486928 1.01 0.48 0.56 –
alpha-CEHC glucuronide – 0.6020766± 0.325236 0.6406589± 0.7680027 0.94 0.64 0.66 –
pyridoxal – 0.6027011± 0.3797131 0.7735111± 0.599421 0.78 0.01 0.04 –
leucylglycine – 0.6172787± 0.4439992 0.7246684± 1.4047482 0.85 0.47 0.55 –
1,3,7-trimethylurate – 0.6281543± 0.6598457 1.1192521± 0.85074 0.56 1.49e-06 0.02 –
N-ethylglycinexylidide – 0.6307787± 1.5447672 0.3517405± 0.1455454 1.79 0.01 0.04 –
deoxycholate – 0.6386872± 0.5596977 0.65199± 0.64617 0.98 0.86 0.78 –
2-hydroxyacetaminophen sulfate – 0.6440968± 1.5414878 0.2906505± 0.7458756 2.22 9.55e-03 0.03 –
indoleacetylglutamine – 0.6494511± 1.1635291 0.4074358± 0.2752601 1.59 6.84e-03 0.03 –
2-palmitoleoylglycerophosphocholine – 0.6545904± 0.4224283 0.77788± 0.5015499 0.84 0.04 0.09 –
ibuprofen acyl glucuronide – 0.6547777± 0.0346867 0.6824358± 0.1280405 0.96 0.04 0.09 –
campesterol – 0.655217± 0.5397038 0.58543± 0.4753031 1.12 0.27 0.38 –
3-[3-(sulfooxy)phenyl]propanoic acid – 0.6555851± 0.2012933 0.6792963± 0.3280622 0.97 0.52 0.59 –
tauroursodeoxycholate – 0.662917± 1.105139 0.7821795± 1.135068 0.85 0.40 0.49 –
maltose – 0.6658766± 0.5577826 0.6572626± 0.5734163 1.01 0.90 0.79 –
N-(2-furoyl)glycine – 0.6716606± 0.9388018 1.4546716± 1.6501217 0.46 2.63e-05 0.02 –
3-hydroxyoctanoate – 0.6725383± 0.3899758 0.6304021± 0.3788003 1.07 0.38 0.48 –
sarcosine – 0.6758489± 0.3276988 0.8139574± 0.4335298 0.83 6.75e-03 0.03 –
quinine – 0.6783915± 0.067785 0.6748589± 0.03362434 1.01 0.56 0.61 –
paroxetine – 0.6933± 0 0.6981426± 0.0496479 0.99 0.36 0.46 –
beta-hydroxypyruvate – 0.6941181± 0.3428237 0.6479216± 0.375231 1.07 0.32 0.43 –
ascorbate V 0.6943213± 0.8740479 1.1995205± 1.1003519 0.58 1.25e-04 0.02 –
2-methoxyacetaminophen glucuronide – 0.6992138± 1.9269981 0.2935253± 0.3749915 2.38 5.39e-03 0.02 –
N-acetyl-1-methylhistidine – 0.6996926± 1.285583 0.6047489± 0.6162848 1.16 0.40 0.49 –
7-beta-hydroxycholesterol – 0.7092277± 0.5153432 0.7998505± 0.5473697 0.89 0.18 0.29 –
rosuvastatin – 0.7110011± 0.0538696 0.7239232± 0.1955471 0.98 0.53 0.59 –
glutathione, oxidized – 0.7124606± 0.7780699 0.6260258± 0.1903747 1.14 0.15 0.25 –
4-acetamidophenol – 0.7151638± 1.5846529 0.3297916± 0.9786866 2.17 0.01 0.04 –
norfluoxetine – 0.719516± 0.0292408 0.7194842± 0.0411345 1.00 0.99 0.80 –
sorbitol – 0.7408287± 0.4971148 0.8512563± 0.7060983 0.87 0.17 0.28 –
imidazole propionate – 0.7434979± 0.6925624 0.7276916± 0.775276 1.02 0.87 0.78 –
isovalerate – 0.7437489± 0.4709649 0.7811253± 0.5354198 0.95 0.57 0.61 –
celecoxib – 0.7441617± 0.0379236 0.7509342± 0.13457169 0.99 0.63 0.66 –
gemfibrozil – 0.7461± 0 0.7501089± 0.04110076 0.99 0.36 0.46 –
valerylcarnitine – 0.7506213± 0.4477842 0.6762532± 0.4242761 1.11 0.17 0.28 –
diphenhydramine – 0.7512628± 0.0510798 0.7511858± 0.04913093 1.00 0.99 0.80 –
N-palmitoyltaurine – 0.7524287± 0.4283303 0.6377763± 0.3695217 1.18 0.02 0.06 –
pseudoephedrine – 0.7606± 0 0.7669± 0.04563748 0.99 0.19 0.30 –
sebacate – 0.7648638± 0.2837942 0.75812± 0.2991014 1.01 0.86 0.78 –
9-methyluric acid – 0.7676947± 0.5621754 0.9725684± 0.6234902 0.79 7.50e-03 0.03 –
trigonelline – 0.7678989± 0.9815459 1.1022484± 1.0734746 0.70 0.01 0.04 –
1,3-dipalmitoylglycerol – 0.7706074± 0.7195836 0.9575826± 0.8628192 0.80 0.07 0.14 –
3-(3-hydroxyphenyl)propionate – 0.7765255± 0.9122703 0.7255616± 0.9434525 1.07 0.66 0.68 –
3-(N-acetyl-L-cystein-S-yl) acetaminophen – 0.7767798± 1.5777617 0.3465342± 0.5995318 2.24 1.04e-03 0.02 –
cystine – 0.7780394± 0.4150007 0.7981379± 0.5462263 0.97 0.75 0.73 –
hydroxypioglitazone – 0.7796915± 0.0576105 0.7723221± 0.02354522 1.01 0.14 0.23 –
ribitol – 0.7797777± 0.4251764 0.7803847± 0.5507012 1.00 0.99 0.80 –
gamma-CEHC glucuronide – 0.7825138± 0.7532273 0.7120358± 0.4524948 1.10 0.33 0.43 –
escitalopram – 0.7840777± 0.0416696 0.7879079± 0.05917278 1.00 0.58 0.62 –
metoprolol – 0.7861745± 4.1213318 0.2853747± 0.8015676 2.75 0.11 0.20 –
quinate V 0.7863202± 0.8655946 1.2846232± 1.211069 0.61 4.24e-04 0.02 –
leucylphenylalanine – 0.7885117± 0.2265696 0.7674153± 0.1745633 1.03 0.39 0.48 –
2-methoxyacetaminophen sulfate – 0.7957106± 1.7060047 0.3230037± 0.7300487 2.46 1.21e-03 0.02 –
caffeine – 0.7963787± 0.9253227 1.5008963± 1.2752895 0.53 2.89e-06 0.02 –
L-urobilin – 0.796817± 2.111713 0.6537253± 1.831288 1.22 0.56 0.61 –
N-acetylcarnosine – 0.7983755± 0.4907039 1.0048058± 0.4851702 0.79 8.71e-04 0.02 –
phenyllactate – 0.8005553± 0.6170725 0.8109684± 0.5264461 0.99 0.88 0.79 –
1-methylxanthine – 0.8128883± 0.7619573 1.2638179± 0.9447917 0.64 7.22e-05 0.02 –
catechol sulfate – 0.8187319± 0.5048314 1.2485226± 0.6983893 0.66 2.09e-07 0.02 –
methylphosphate – 0.8196255± 0.387553 0.9053926± 0.4635268 0.91 0.12 0.22 –
saccharin – 0.8342255± 2.458275 1.7332053± 5.571154 0.48 0.14 0.23 –
paraxanthine V 0.8349149± 0.8945667 1.1984211± 0.8908108 0.70 1.36e-03 0.02 –
phenylalanyltryptophan – 0.8427883± 0.4132307 0.9893779± 0.4069964 0.85 4.77e-03 0.02 –
1-palmitoylglycerophosphoglycerol – 0.8428138± 0.3536023 1.0080384± 0.375692 0.84 4.37e-04 0.02 –
delta-tocopherol – 0.8434681± 1.1693359 0.6148732± 0.6572094 1.37 0.04 0.09 –
beta-tocopherol – 0.8444245± 0.6633512 0.7318553± 0.5618406 1.15 0.14 0.23 –
cinnamoylglycine – 0.8471± 1.110642 0.9137063± 1.039494 0.93 0.62 0.65 –
2-arachidonoyl glycerol – 0.8570085± 0.564399 0.8433758± 0.6018292 1.02 0.85 0.78 –
cyclo(gly-pro) – 0.858067± 0.6567153 1.208274± 0.8786657 0.71 7.10e-04 0.02 –
allantoin – 0.8704149± 0.9195377 0.9699774± 0.8099508 0.90 0.35 0.46 –
2-aminophenol sulfate – 0.8746117± 1.048572 1.1621179± 1.34129 0.75 0.07 0.14 –
lidocaine – 0.8763064± 0.0572489 0.8657521± 0.07525383 1.01 0.23 0.35 –
4-acetaminophen sulfate – 0.8771074± 2.4290968 0.3091968± 0.9095422 2.84 4.67e-03 0.02 –
1-myristoylglycerophosphocholine – 0.8812628± 0.5312323 1.2314353± 0.5784728 0.72 1.37e-06 0.02 –
1-eicosapentaenoylglycerophosphoethanolamine – 0.8823755± 0.5398115 1.3140168± 1.010291 0.67 1.30e-04 0.02 –
N1-methylguanosine – 0.8850128± 0.3740717 0.77629± 0.305577 1.14 9.35e-03 0.03 –
1-pentadecanoylglycerophosphocholine – 0.8905053± 0.4558914 1.0764168± 0.4878576 0.83 2.20e-03 0.02 –
cysteine – 0.8982138± 0.2592517 1.0673047± 0.2545761 0.84 3.16e-07 0.02 –
isoleucylglycine – 0.8994255± 0.452932 0.9178558± 0.4062234 0.98 0.73 0.71 –
phenylcarnitine – 0.9010202± 0.6865131 0.9738121± 0.5143602 0.93 0.32 0.43 –
13-octadecenoate (18:1n5) – 0.9067489± 0.7562197 0.7268111± 0.6151441 1.25 0.03 0.08 –
1-oleoylglycerophosphoethanolamine – 0.9096777± 0.4512945 1.1716358± 0.477344 0.78 1.32e-05 0.02 –
cystine – 0.911183± 0.3725111 1.050226± 0.4464398 0.87 9.64e-03 0.03 –
arabinose – 0.9176894± 0.5347307 1.0732979± 0.5508252 0.86 0.02 0.07 –
threonate – 0.9227585± 0.8023379 1.2047447± 0.7880352 0.77 5.08e-03 0.02 –
1-eicosenoylglycerophosphocholine – 0.923616± 0.7822634 1.025974± 0.8953461 0.90 0.35 0.45 –
cyclo(gly-pro) – 0.9244436± 0.6043803 0.9344679± 0.4814062 0.99 0.88 0.79 –
2-hydroxydecanoate – 0.9250043± 0.564878 1.3751063± 1.025125 0.67 9.06e-05 0.02 –
histidine – 0.9254521± 0.1700337 1.0373216± 0.170973 0.89 3.87e-07 0.02 –
trimethylamine n-oxide – 0.9280564± 1.536182 0.7076816± 1.1956 1.31 0.19 0.30 –
1-eicosapentaenoylglycerophosphocholine – 0.9285436± 0.5808483 1.3117832± 0.9169857 0.71 2.55e-04 0.02 –
ectoine – 0.9304255± 0.6949008 0.9771979± 0.9252615 0.95 0.66 0.68 –
1-palmitoylglycerophosphoethanolamine – 0.9311149± 0.395417 1.1256047± 0.3861447 0.83 9.25e-05 0.02 –
adenosine – 0.9329021± 1.946977 0.87674± 1.318514 1.06 0.77 0.74 –
isoleucylvaline – 0.938316± 0.4309972 1.120237± 0.42475 0.84 8.17e-04 0.02 –
proline – 0.9385032± 0.3029347 1.1049505± 0.4217501 0.85 7.25e-04 0.02 –
azelate V 0.9385702± 0.3581637 1.1286984± 0.5664229 0.83 3.18e-03 0.02 –
2-stearoylglycerophosphoinositol – 0.9432766± 0.6021886 0.9808± 0.5179698 0.96 0.59 0.63 –
1-palmitoylglycerophosphocholine – 0.9436638± 0.2811104 1.0361384± 0.2486787 0.91 5.07e-03 0.02 –
pelargonate V 0.9449255± 0.1431241 1.0330258± 0.1629988 0.91 1.20e-05 0.02 –
tryptophan – 0.945816± 0.1884884 1.038218± 0.2242702 0.91 6.71e-04 0.02 –
cholesterol – 0.9487085± 0.1522138 1.0097426± 0.1682058 0.94 3.26e-03 0.02 –
methyl-beta-glucopyranoside – 0.9509511± 0.8389006 0.9051668± 0.6734048 1.05 0.62 0.65 –
inositol 1-phosphate V 0.9531117± 0.4427782 1.0794205± 0.4084556 0.88 0.02 0.05 –
riboflavin V 0.9552777± 0.5302281 1.2389121± 0.8798746 0.77 4.29e-03 0.02 –
N-oleoyltaurine – 0.957766± 0.6892129 0.6583605± 0.4942552 1.45 3.59e-05 0.02 –
propionylcarnitine – 0.9578457± 0.3301857 1.0743± 0.3453522 0.89 7.03e-03 0.03 –
alpha-glutamyltyrosine – 0.9595798± 0.4875561 0.9152747± 0.4548508 1.05 0.45 0.54 –
valylarginine – 0.9597936± 0.5334278 0.9143842± 0.4817542 1.05 0.47 0.55 –
caproate – 0.9607415± 0.3675058 0.9668232± 0.3341212 0.99 0.89 0.79 –
1-linoleoylglycerophosphocholine – 0.9610957± 0.3700645 1.0965816± 0.3269616 0.88 1.83e-03 0.02 –
pyrophosphate – 0.964233± 0.5382832 1.043674± 0.6082713 0.92 0.28 0.40 –
beta-hydroxyisovalerate – 0.9644128± 0.5639088 1.3361637± 6.883251 0.72 0.60 0.64 –
alanine – 0.9644947± 0.2833716 1.0890479± 0.2653567 0.89 3.22e-04 0.02 –
1-docosapentaenoylglycerophosphocholine – 0.9646862± 0.4179374 1.1248426± 0.4702664 0.86 5.42e-03 0.02 –
gamma-glutamylmethionine – 0.9659968± 0.2916682 1.1222005± 0.3709541 0.86 4.12e-04 0.02 –
1-linoleoylglycerophosphoethanolamine – 0.9665223± 0.4564428 1.1659516± 0.4957366 0.83 1.18e-03 0.02 –
3-(cystein-s-yl)acetaminophen – 0.9673862± 2.6449852 0.3467458± 0.9121789 2.79 3.89e-03 0.02 –
1-palmitoylglycerophosphoinositol – 0.9683777± 0.3660035 1.0869184± 0.4727865 0.89 0.03 0.08 –
N-stearoyltaurine – 0.9699223± 0.5549434 0.8417863± 0.5261781 1.15 0.06 0.12 –
methionine V 0.9703404± 0.2671491 1.0918958± 0.2642577 0.89 3.28e-04 0.02 –
alpha-ketoglutarate – 0.9707989± 0.6326111 0.9231879± 0.5633581 1.05 0.52 0.59 –
2-palmitoylglycerol – 0.9731266± 0.5868459 1.2149953± 1.8080814 0.80 0.21 0.32 –
1-stearoylglycerophosphoethanolamine – 0.9731681± 0.3666285 1.0982768± 0.3362096 0.89 4.48e-03 0.02 –
2-ethylhexanoate – 0.9751989± 0.3361686 1.0515621± 0.3555787 0.93 0.08 0.16 –
indolelactate – 0.9761287± 0.4009176 1.1065789± 0.4988518 0.88 0.03 0.07 –
sphingosine 1-phosphate – 0.9780936± 0.4131693 1.0216247± 0.3886034 0.96 0.38 0.48 –
2-oleoylglycerophosphoethanolamine – 0.9788436± 0.6468944 1.2623211± 0.6415722 0.78 5.44e-04 0.02 –
tyrosine – 0.9790851± 0.224101 1.0804332± 0.2889861 0.91 3.07e-03 0.02 –
3-hydroxyhippurate – 0.9791053± 1.442961 1.2817411± 1.544195 0.76 0.11 0.20 –
4-vinylphenol sulfate – 0.9819798± 0.9348394 1.6027011± 1.3796927 0.61 1.02e-04 0.02 –
2-linoleoylglycerophosphocholine – 0.983266± 0.528815 1.137719± 0.4432422 0.86 0.01 0.03 –
1-docosahexaenoylglycerophosphocholine – 0.9833436± 0.3660085 1.0874832± 0.4487183 0.90 0.05 0.11 –
glutamine – 0.9834149± 0.1544811 1.0094926± 0.1554955 0.97 0.18 0.29 –
valine – 0.9836223± 0.1859707 1.0549163± 0.24668 0.93 0.01 0.04 –
glycerate – 0.9840202± 0.2958047 1.0851216± 0.3362597 0.91 0.01 0.04 –
2-linoleoylglycerophosphoethanolamine – 0.985783± 0.5462642 1.225757± 0.7370529 0.80 5.44e-03 0.02 –
gamma-glutamylleucine – 0.9858851± 0.3376543 1.1080621± 0.3724111 0.89 7.70e-03 0.03 –
gamma-glutamyltyrosine – 0.9873574± 0.2674595 1.0852868± 0.319351 0.91 0.01 0.04 –
1-margaroylglycerophosphocholine – 0.9875989± 0.6679198 1.1383037± 0.6111115 0.87 0.06 0.12 –
xylitol – 0.9884213± 0.707863 1.0292874± 1.075835 0.96 0.74 0.72 –
pentadecanoate – 0.9888745± 0.3868104 0.9541526± 0.4962982 1.04 0.55 0.61 –
lysine – 0.9895128± 0.2804536 1.0610621± 0.2815248 0.93 0.04 0.10 –
urate – 0.9896947± 0.203009 1.0207974± 0.2102933 0.97 0.24 0.35 –
phosphate V 0.9902234± 0.1644398 1.0462695± 0.1990623 0.95 0.02 0.05 –
benzoate – 0.9917489± 0.1451509 1.0149921± 0.1088335 0.98 0.13 0.23 –
xylose – 0.9926883± 1.05832 1.2979132± 1.634773 0.76 0.10 0.19 –
1-dihomo-linoleoylglycerophosphocholine – 0.9931787± 0.6732598 1.0754216± 0.6285495 0.92 0.31 0.42 –
1-linolenoylglycerophosphocholine – 0.9933649± 0.6456574 1.1884047± 0.6529089 0.84 0.02 0.05 –
carnitine – 0.995517± 0.2106721 1.023201± 0.1734553 0.97 0.24 0.35 –
acetylphosphate – 0.9956245± 0.1757046 1.0388458± 0.1806018 0.96 0.06 0.12 –
glycolate – 0.9956798± 0.2439497 1.0617837± 0.3093829 0.94 0.07 0.14 –
stearate, methyl ester – 0.9970372± 0.1920614 1.0453995± 0.5087333 0.95 0.37 0.47 –
2-palmitoylglycerophosphocholine – 0.9975553± 0.4483349 1.1341674± 0.3939895 0.88 9.07e-03 0.03 –
phenylalanine – 0.9977372± 0.173342 1.0399853± 0.1725929 0.96 0.05 0.12 –
sucrose – 0.9980351± 1.330491 1.2360016± 1.710138 0.81 0.24 0.35 –
1-palmitoleoylglycerophosphocholine – 1.000837± 0.5878249 1.16338± 0.5450408 0.86 0.02 0.06 –
fucose – 1.0018553± 0.6160898 0.9810889± 0.5560693 1.02 0.78 0.74 –
succinate – 1.001865± 0.3907583 1.048758± 0.485464 0.96 0.42 0.50 –
palmitoyl sphingomyelin – 1.002168± 0.2373465 1.004548± 0.2491447 1.00 0.94 0.80 –
1-palmitoylplasmenylethanolamine – 1.002367± 0.3026432 1.074404± 0.3028707 0.93 0.06 0.12 –
gamma-glutamylphenylalanine – 1.002503± 0.2525121 1.03288± 0.2327206 0.97 0.31 0.43 –
leucine – 1.002526± 0.2668922 1.073271± 0.2826482 0.93 0.04 0.10 –
threonine – 1.002537± 0.3298883 1.095235± 0.3449329 0.92 0.03 0.08 –
alpha-tocopherol V 1.002835± 0.425534 1.120921± 0.4151652 0.89 0.03 0.07 –
isoleucine – 1.00305± 0.2624543 1.068135± 0.287188 0.94 0.07 0.13 –
5-oxoproline – 1.003324± 0.2046687 1.020258± 0.1668089 0.98 0.46 0.54 –
ornithine – 1.005514± 0.7650679 1.219207± 0.7766344 0.82 0.03 0.07 –
1-oleoylglycerophosphocholine – 1.005537± 0.4388026 1.100231± 0.3627992 0.91 0.05 0.12 –
2-oleoylglycerophosphocholine – 1.006452± 0.4601786 1.100634± 0.378594 0.91 0.07 0.14 –
1-eicosatrienoylglycerophosphocholine – 1.007613± 0.4817879 1.10787± 0.3901111 0.91 0.06 0.13 –
gamma-glutamyl-valine – 1.008617± 0.3220343 1.037207± 0.2817658 0.97 0.44 0.54 –
4-methylcatechol sulfate – 1.012283± 0.7124231 1.302724± 0.9405676 0.78 8.64e-03 0.03 –
7-methylguanine – 1.0123106± 0.2654142 0.9945195± 0.2486145 1.02 0.58 0.62 –
glycerophosphorylcholine – 1.015002± 0.3717453 1.053725± 0.3773621 0.96 0.41 0.50 –
citrulline – 1.016207± 0.4586533 1.104633± 0.439792 0.92 0.12 0.21 –
levulinate – 1.017714± 1.5268931 1.116871± 0.8924128 0.91 0.49 0.57 –
1,5-anhydroglucitol – 1.0200968± 0.3469864 0.9498011± 0.3815291 1.07 0.13 0.23 –
1-eicosatrienoylglycerophosphoethanolamine – 1.02061± 0.558327 1.196584± 0.6143779 0.85 0.02 0.06 –
guanosine – 1.021035± 0.7122059 1.200728± 0.7676449 0.85 0.06 0.12 –
glycerol-2-phosphate – 1.021371± 0.7286407 1.432229± 4.380684 0.71 0.37 0.46 –
glucose – 1.021545± 0.1987323 1.007043± 0.2346031 1.01 0.61 0.64 –
7-alpha-hydroxy-3-oxo-4-cholestenoate – 1.021951± 0.323089 1.066598± 0.3745664 0.96 0.32 0.43 –
2-arachidonoylglycerophosphocholine – 1.02396± 0.4952371 1.098605± 0.424472 0.93 0.19 0.30 –
arginine – 1.025966± 0.2495975 1.025497± 0.232247 1.00 0.99 0.80 –
trans-4-hydroxyproline – 1.025967± 0.4244863 1.076351± 0.4068141 0.95 0.33 0.44 –
gamma-glutamylisoleucine – 1.029013± 0.4134717 1.035691± 0.37993 0.99 0.89 0.79 –
theobromine V 1.029067± 0.8584048 1.437394± 1.3011977 0.72 6.12e-03 0.03 –
N6-acetyllysine – 1.029109± 0.2356439 1.048779± 0.2207845 0.98 0.49 0.57 –
hippurate V 1.029847± 1.063944 1.420652± 1.040638 0.72 3.34e-03 0.02 –
7-methylxanthine – 1.029862± 0.8448635 1.422744± 1.4169686 0.72 0.01 0.04 –
N-acetylalanine V 1.0308628± 0.3164823 0.9473979± 0.2181509 1.09 9.83e-03 0.03 –
phenylalanylserine – 1.0327404± 0.6200645 0.9822053± 0.5707889 1.05 0.50 0.57 –
ribose – 1.0335777± 0.6093635 0.8567974± 0.5141425 1.21 0.01 0.04 –
2-methylbutyrylcarnitine – 1.034754± 0.4126464 1.06628± 0.3793311 0.97 0.52 0.59 –
isovalerylcarnitine – 1.034822± 0.5851652 1.182996± 0.579405 0.87 0.04 0.10 –
1-arachidonoylglycerophosphoinositol – 1.036579± 0.3524492 1.047747± 0.3033808 0.99 0.78 0.74 –
glycine – 1.036981± 0.3624612 1.129279± 0.4382136 0.92 0.08 0.15 –
p-cresol sulfate – 1.038501± 0.6853826 1.135088± 0.6637929 0.91 0.25 0.37 –
asparagine – 1.039703± 0.3100665 1.029821± 0.2688859 1.01 0.78 0.74 –
uridine – 1.040666± 0.2436918 1.009417± 0.2017137 1.03 0.25 0.37 –
3-hydroxypropanoate – 1.041311± 0.5082655 1.143164± 0.680795 0.91 0.20 0.31 –
myo-inositol – 1.04179± 0.7075297 1.108779± 0.3917566 0.94 0.31 0.42 –
fumarate – 1.042788± 0.480176 1.037012± 0.2996676 1.01 0.90 0.79 –
3-indoxyl sulfate – 1.042797± 0.7867904 1.138239± 0.7065595 0.92 0.30 0.42 –
cortisone – 1.042866± 0.3049293 0.9794105± 0.2590661 1.06 0.07 0.14 –
choline – 1.043255± 0.2413635 1.014215± 0.1992124 1.03 0.28 0.40 –
myristoylcarnitine – 1.044735± 0.6959279 1.060916± 1.7073534 0.98 0.93 0.80 –
N2,N2-dimethylguanosine – 1.045123± 0.4337455 1.001341± 0.318388 1.04 0.34 0.44 –
arabitol – 1.045963± 0.6995286 1.089328± 0.3901972 0.96 0.50 0.58 –
creatinine – 1.046573± 0.4178551 1.030508± 0.2445796 1.02 0.68 0.68 –
indolepropionate – 1.047653± 0.642224 1.310207± 0.9606886 0.80 0.02 0.05 –
3-(4-hydroxyphenyl)lactate – 1.047986± 0.340083 1.044551± 0.3594686 1.00 0.94 0.80 –
1-oleoylglycerophosphoinositol – 1.048283± 0.5200857 1.236761± 0.6639869 0.85 0.02 0.05 –
serine – 1.048952± 0.310699 1.013898± 0.2651638 1.03 0.32 0.43 –
3-methyl-2-oxovalerate – 1.049632± 0.3646107 1.067813± 0.3585741 0.98 0.69 0.69 –
pregnenolone sulfate – 1.051254± 0.7771951 1.091611± 0.5791136 0.96 0.62 0.65 –
stearoylcarnitine – 1.052357± 0.4914142 1.005607± 0.4995433 1.05 0.46 0.54 –
1-arachidonoylglycerophosphoethanolamine – 1.053569± 0.4086245 1.040586± 0.3909532 1.01 0.80 0.75 –
4-methyl-2-oxopentanoate – 1.055456± 0.3916672 1.062205± 0.3537116 0.99 0.88 0.79 –
urea – 1.05628± 0.4647057 1.043567± 0.3709509 1.01 0.80 0.75 –
succinylcarnitine – 1.057484± 0.3339085 1.023336± 0.31157 1.03 0.40 0.49 –
1-arachidonoylglycerophosphocholine – 1.05872± 0.4048739 1.06516± 0.3522219 0.99 0.89 0.79 –
2-stearoylglycerophosphocholine – 1.060066± 0.6958314 1.310221± 0.8787484 0.81 0.02 0.05 –
arabonate – 1.060362± 0.8904268 1.097955± 0.5337049 0.97 0.66 0.68 –
palmitate, methyl ester – 1.061772± 0.6158703 1.215615± 1.1998349 0.87 0.24 0.35 –
serylleucine – 1.0639255± 0.7298565 0.8687411± 1.6083761 1.22 0.26 0.38 –
deoxycarnitine – 1.063959± 0.6475785 1.016268± 0.2044867 1.05 0.35 0.46 –
3-hydroxy-2-ethylpropionate – 1.0641032± 0.5271901 0.9758226± 0.4911614 1.09 0.16 0.27 –
N1-methyladenosine – 1.064187± 0.2178878 1.007433± 0.2021858 1.06 0.03 0.08 –
7-methylurate – 1.064324± 1.080798 1.349526± 1.995551 0.79 0.20 0.31 –
1,3-dimethylurate – 1.0651277± 2.548831 0.9681158± 1.305916 1.10 0.67 0.68 –
isobutyrylcarnitine – 1.066319± 0.6686054 1.180042± 0.7173655 0.90 0.20 0.31 –
lactate – 1.068399± 0.3208461 1.034458± 0.2555639 1.03 0.33 0.44 –
betaine – 1.069745± 0.3258525 1.024067± 0.2985595 1.04 0.24 0.35 –
2-hydroxystearate V 1.071784± 0.2271114 0.9912795± 0.2379984 1.08 6.84e-03 0.03 –
3-methyl-2-oxobutyrate – 1.07292± 0.2871296 0.99162± 0.2999378 1.08 0.03 0.08 –
2-palmitoylglycerophosphoethanolamine – 1.073811± 0.8819952 1.203763± 0.6695664 0.89 0.17 0.28 –
xylonate – 1.077705± 0.8978027 1.103347± 0.7607903 0.98 0.80 0.75 –
eicosapentaenoate – 1.078149± 0.5845547 1.412598± 1.4284136 0.76 0.03 0.08 –
1-linoleoylglycerol – 1.079929± 0.5958457 1.052324± 0.4475235 1.03 0.66 0.68 –
3-hydroxyisobutyrate – 1.080482± 0.4785197 1.091939± 0.5306763 0.99 0.86 0.78 –
1-palmitoylglycerol – 1.081152± 0.9683362 1.085895± 0.4250285 1.00 0.95 0.80 –
citrate – 1.082688± 0.3633033 1.065611± 0.295738 1.02 0.67 0.68 –
1-stearoylglycerophosphoinositol – 1.083778± 0.5797164 1.120949± 0.4476456 0.97 0.55 0.61 –
pro-hydroxy-pro – 1.08573± 0.4758494 1.018874± 0.4117314 1.07 0.22 0.33 –
kynurenine – 1.086674± 0.3964937 1.008205± 0.2643555 1.08 0.05 0.11 –
N-acetylserine – 1.0869266± 0.6126509 0.9606332± 0.4081916 1.13 0.04 0.09 –
2-arachidonoylglycerophosphoethanolamine – 1.08832± 0.5469703 1.047797± 0.4663302 1.04 0.52 0.58 –
4-androsten-3beta,17beta-diol disulfate – 1.090807± 0.7294603 1.111241± 0.8228299 0.98 0.84 0.78 –
1-stearoylglycerol – 1.090807± 0.7430408 1.020861± 0.3377913 1.07 0.28 0.39 –
xanthine – 1.094821± 0.5015046 1.083551± 1.0811354 1.01 0.92 0.80 –
1,7-dimethylurate – 1.096845± 0.8634745 1.007386± 0.7285712 1.09 0.36 0.46 –
palmitoyl ethanolamide – 1.097583± 0.359208 0.9805805± 0.2941306 1.12 3.68e-03 0.02 –
2-linoleoylglycerol – 1.099724± 0.7227947 1.114447± 0.7564963 0.99 0.88 0.79 –
2-docosahexaenoylglycerophosphoethanolamine – 1.100107± 0.7529732 1.089783± 0.6295672 1.01 0.90 0.79 –
glutarylcarnitine – 1.103581± 0.4102591 1.005856± 0.320352 1.10 0.03 0.07 –
serotonin – 1.107741± 0.6983544 1.079895± 0.6207965 1.03 0.73 0.72 –
dihomo-linoleate – 1.1092564± 0.3511675 0.9896847± 0.407727 1.12 0.02 0.05 –
1-methylurate – 1.112953± 0.8297468 1.159881± 0.7929556 0.96 0.64 0.67 –
3-dehydrocarnitine – 1.113691± 0.5923172 1.096739± 0.4428457 1.02 0.79 0.74 –
arachidonate V 1.113699± 0.3113646 1.005789± 0.3566317 1.11 0.01 0.04 –
homostachydrine – 1.117606± 0.5709309 1.173934± 0.6326523 0.95 0.47 0.55 –
caprylate – 1.117916± 0.7273599 1.315064± 1.0652386 0.85 0.11 0.20 –
aspartate – 1.1197606± 0.2316768 0.9907889± 0.2130476 1.13 4.78e-06 0.02 –
dimethylglycine – 1.120207± 0.409837 1.0328± 0.4145819 1.08 0.09 0.18 –
pantothenate – 1.123752± 0.7011326 1.439946± 1.3160309 0.78 0.03 0.08 –
2-aminobutyrate – 1.124172± 0.4246283 1.029227± 0.30986 1.09 0.03 0.08 –
dehydroisoandrosterone sulfate – 1.124173± 1.0114224 1.194186± 0.8222146 0.94 0.53 0.59 –
2-hydroxypalmitate – 1.1243872± 0.245949 0.9808521± 0.2150171 1.15 8.09e-07 0.02 –
glutamate – 1.125203± 0.4834663 1.039322± 0.4192745 1.08 0.12 0.22 –
leucylalanine – 1.125877± 0.6282557 1.102616± 0.5910317 1.02 0.76 0.73 –
acetylcarnitine – 1.1267415± 0.353238 0.9733468± 0.2791747 1.16 8.63e-05 0.02 –
N-acetylthreonine – 1.1273883± 0.5703726 0.9535426± 0.3460807 1.18 1.60e-03 0.02 –
1-docosahexaenoylglycerophosphoethanolamine – 1.130494± 0.5211683 1.100802± 0.5430441 1.03 0.66 0.68 –
pseudo uridine – 1.134551± 0.3924447 1.031103± 0.2584172 1.10 8.35e-03 0.03 –
stearoyl sphingomyelin – 1.134978± 0.4245994 1.000518± 0.3315197 1.13 3.72e-03 0.02 –
hypoxanthine – 1.1361± 0.3282431 0.9941789± 0.2066439 1.14 1.26e-05 0.02 –
4-acetamidobutanoate – 1.139863± 0.6407716 1.050214± 0.3890295 1.09 0.14 0.24 –
threitol – 1.139887± 0.9612257 1.263906± 0.8927664 0.90 0.28 0.40 –
inosine – 1.141773± 0.7818268 1.321941± 0.9369812 0.86 0.11 0.20 –
1-arachidonylglycerol – 1.145357± 0.7423133 1.029968± 0.4710747 1.11 0.11 0.20 –
3-hydroxydecanoate – 1.1461926± 1.0187571 0.8496374± 0.7202518 1.35 4.92e-03 0.02 –
bilirubin (Z,Z) – 1.147686± 1.116875 1.150153± 0.5770102 1.00 0.98 0.80 –
palmitoylcarnitine – 1.1492904± 0.524511 0.9850884± 0.3857642 1.17 3.07e-03 0.02 –
malate – 1.151086± 0.6901209 1.061722± 0.5293276 1.08 0.23 0.34 –
epiandrosterone sulfate – 1.151135± 1.116176 1.296485± 1.11368 0.89 0.30 0.42 –
N-formylmethionine – 1.151652± 0.4243536 1.021229± 0.3444315 1.13 5.84e-03 0.02 –
2-hydroxyglutarate – 1.151865± 0.8536413 1.066148± 0.7908583 1.08 0.40 0.49 –
tryptophan betaine – 1.152673± 1.117393 1.421133± 1.196625 0.81 0.07 0.14 –
10-undecenoate (11:1n1) – 1.152781± 0.6260122 1.096009± 0.5822844 1.05 0.45 0.54 –
erythronate – 1.154624± 0.7132379 1.147995± 0.630363 1.01 0.94 0.80 –
2-aminoheptanoate – 1.15549± 0.4888648 1.080297± 0.4598151 1.07 0.20 0.32 –
biliverdin – 1.158243± 0.6696873 1.069147± 0.4991139 1.08 0.21 0.32 –
arachidate – 1.160416± 0.515786 1.039558± 0.4101385 1.12 0.03 0.08 –
adrenate (22:4n6) – 1.1609915± 0.502184 0.9994289± 0.4941887 1.16 0.01 0.03 –
S-methylcysteine – 1.161684± 0.7826104 1.120363± 0.7589491 1.04 0.67 0.68 –
pregnanediol-3-glucuronide – 1.16292± 0.7034856 1.001118± 0.5759074 1.16 0.04 0.09 –
N-acetylmethionine V 1.1641053± 0.5503488 0.9748595± 0.354519 1.19 5.39e-04 0.02 –
docosahexaenoate – 1.165736± 0.5301326 1.185746± 0.78978 0.98 0.82 0.77 –
palmitate – 1.1670574± 0.4166779 0.9881837± 0.4866408 1.18 2.46e-03 0.02 –
indoleacetate – 1.171132± 0.9245894 1.107582± 0.5099506 1.06 0.46 0.54 –
1,6-anhydroglucose – 1.172119± 1.383641 1.313564± 1.3213 0.89 0.40 0.49 –
2-aminooctanoate – 1.172518± 0.7960609 1.202206± 0.7188863 0.98 0.75 0.73 –
scyllo-inositol – 1.173702± 1.441796 1.483677± 1.585696 0.79 0.11 0.20 –
creatine – 1.174984± 0.8189461 1.251814± 0.8039395 0.94 0.45 0.54 –
butyryl-carnitine – 1.175564± 0.6088263 1.088488± 0.5128193 1.08 0.21 0.32 –
nonadecanoate (19:0) – 1.1771947± 0.4140729 0.9891926± 0.3749849 1.19 1.50e-04 0.02 –
myristate – 1.178252± 0.5712113 1.107921± 0.8465139 1.06 0.47 0.55 –
glycerol-3-phosphate – 1.181356± 1.128388 1.94099± 7.755732 0.61 0.35 0.45 –
stearidonate – 1.182269± 0.7379454 1.192694± 1.0893123 0.99 0.93 0.80 –
dodecanedioate – 1.183923± 1.014715 1.182236± 1.084159 1.00 0.99 0.80 –
nicotinurate – 1.188143± 5.285877 1.048926± 4.102833 1.13 0.81 0.75 –
N6-carbamoylthreonyladenosine – 1.190028± 0.9765044 1.007899± 0.3747601 1.18 0.02 0.07 –
phenol sulfate – 1.195339± 1.088053 1.399766± 1.067083 0.85 0.13 0.23 –
cortisol V 1.1981351± 0.4646532 0.9698453± 0.3325259 1.24 3.18e-06 0.02 –
gamma-CEHC – 1.199021± 0.9081662 1.220127± 0.7688323 0.98 0.84 0.78 –
gluconate – 1.205331± 0.596744 1.080778± 0.4651412 1.12 0.05 0.12 –
stearate – 1.2064638± 0.3877398 0.9566221± 0.3563258 1.26 1.39e-07 0.02 –
taurolithocholate 3-sulfate – 1.210812± 1.687749 1.322713± 1.036868 0.92 0.49 0.57 –
cis-4-decenoyl carnitine – 1.215493± 0.6414901 1.048875± 0.4598628 1.16 0.01 0.04 –
DSGEGDFXAEGGGVR – 1.2156074± 0.5519371 0.9904832± 0.3257576 1.23 2.22e-05 0.02 –
4-hydroxyphenylacetate – 1.2224989± 1.5712596 0.9462268± 0.6780978 1.29 0.04 0.09 –
linoleate – 1.2241117± 0.5623745 0.9794995± 0.5211318 1.25 3.37e-04 0.02 –
HWESASXX – 1.224618± 0.6751861 1.029173± 0.5145271 1.19 7.14e-03 0.03 –
1-stearoylglycerophosphocholine – 1.225807± 1.011201 1.367167± 0.8982341 0.90 0.23 0.35 –
dimethylarginine – 1.230438± 0.7525733 1.173309± 0.7855822 1.05 0.56 0.61 –
N-acetylneuraminate V 1.2324011± 0.5777806 0.9765911± 0.3560096 1.26 6.44e-06 0.02 –
2-hydroxyisobutyrate – 1.232674± 1.0396193 1.070787± 0.4553191 1.15 0.07 0.14 –
oleic ethanolamide – 1.2343521± 0.4963115 0.9597453± 0.3232153 1.29 4.95e-08 0.02 –
oleoylcarnitine – 1.236451± 0.5950513 1.041986± 0.4571983 1.19 2.54e-03 0.02 –
pyruvate – 1.237826± 0.6384399 1.144706± 0.7170382 1.08 0.29 0.40 –
15-methylpalmitate – 1.238347± 0.5173678 1.038687± 0.5772795 1.19 4.85e-03 0.02 –
3-methylxanthine – 1.239771± 1.213973 1.347182± 1.312103 0.92 0.51 0.58 –
docosapentaenoate – 1.240809± 0.6118596 1.08418± 0.7959096 1.14 0.09 0.18 –
4-ethylphenylsulfate – 1.241148± 1.498616 2.211468± 4.021845 0.56 0.02 0.07 –
acisoga – 1.244486± 0.5162271 1.005327± 0.4281235 1.24 4.67e-05 0.02 –
phenylacetylglutamine – 1.244585± 1.3117582 1.136857± 0.7772987 1.09 0.39 0.48 –
N-delta-acetylornithine – 1.245204± 1.5735649 1.286697± 0.9375848 0.97 0.78 0.74 –
beta-alanine – 1.245561± 1.180895 1.349964± 1.391743 0.92 0.53 0.59 –
caprate – 1.246593± 0.9090358 1.384326± 1.2372062 0.90 0.34 0.44 –
pregn steroid monosulfate – 1.247439± 0.8840049 1.18116± 0.7232688 1.06 0.50 0.57 –
phenylalanylphenylalanine – 1.2485138± 0.7498722 0.9770753± 0.5108574 1.28 3.90e-04 0.02 –
1-arachidonoylglyercophosphate – 1.250393± 0.7616457 1.053623± 0.5290762 1.19 0.01 0.04 –
margarate – 1.2574511± 0.5272238 0.9636958± 0.5179013 1.30 1.10e-05 0.02 –
glycocholenate sulfate – 1.259294± 0.7623709 1.054352± 0.5134749 1.19 7.78e-03 0.03 –
pyroglutamine – 1.262256± 0.733077 1.017322± 0.5550783 1.24 1.87e-03 0.02 –
hexanoylcarnitine – 1.270953± 0.8678851 1.017203± 0.43319 1.25 1.12e-03 0.02 –
C-glycosyltryptophan – 1.27782± 0.6412334 1.018404± 0.2969777 1.25 4.73e-06 0.02 –
decanoylcarnitine – 1.27854± 0.9771238 1.048468± 0.5154983 1.22 9.77e-03 0.03 –
bilirubin (E,E) – 1.278786± 1.0961254 1.218406± 0.9363659 1.05 0.63 0.66 –
N-acetyl-beta-alanine – 1.280541± 0.6263652 1.090035± 0.5955121 1.17 0.01 0.04 –
i-urobilinogen – 1.2836574± 2.167096 0.6305758± 1.0372 2.04 6.65e-04 0.02 –
o-sulfo-l-tyrosine – 1.290214± 0.7619987 1.043654± 0.416612 1.24 4.89e-04 0.02 –
fructose – 1.291498± 1.0778149 1.216686± 0.8741036 1.06 0.53 0.59 –
oleate – 1.292579± 0.6680247 1.065943± 0.7456325 1.21 0.01 0.04 –
glycolithocholate sulfate – 1.292693± 1.332137 1.379905± 1.207016 0.94 0.58 0.62 –
lauroylcarnitine – 1.2984989± 0.89537 0.9171495± 0.5116314 1.42 7.46e-06 0.02 –
laurate – 1.298515± 0.7881993 1.359384± 1.3435008 0.96 0.68 0.68 –
gamma-tocopherol – 1.3036106± 0.7717303 0.9814279± 0.6415495 1.33 2.38e-04 0.02 –
piperine – 1.310169± 1.757673 1.539684± 1.805 0.85 0.31 0.42 –
cis-vaccenate (18:1n7) – 1.324933± 0.6893607 1.016947± 0.6063136 1.30 1.46e-04 0.02 –
androsterone sulfate – 1.326985± 1.3970079 1.173406± 0.8437635 1.13 0.25 0.36 –
10-heptadecenoate (17:1n7) – 1.333939± 0.7715005 1.052413± 0.7856552 1.27 4.53e-03 0.02 –
docosapentaenoate – 1.33738± 0.5699663 1.036585± 0.5635383 1.29 3.27e-05 0.02 –
dihomo-linoleate – 1.3407734± 0.6343485 0.9676405± 0.5687728 1.39 9.58e-07 0.02 –
aspartylphenylalanine – 1.340828± 1.1479631 1.115561± 0.6269617 1.20 0.03 0.08 –
mannose – 1.347401± 0.5050614 1.007233± 0.4078225 1.34 3.37e-09 0.02 –
17-methylstearate – 1.3487383± 0.661618 0.9728763± 0.5192543 1.39 3.25e-07 0.02 –
octanoylcarnitine – 1.349846± 1.1458219 1.083672± 0.5573134 1.25 8.77e-03 0.03 –
ADSGEGDFXAEGGGVR – 1.351411± 0.8137344 1.142502± 0.6664687 1.18 0.02 0.06 –
eicosenoate – 1.360784± 0.7068789 0.9745737± 0.6290958 1.40 4.54e-06 0.02 –
phenylalanylleucine – 1.364011± 1.0672817 1.032278± 0.4223071 1.32 2.21e-04 0.02 –
3-methylhistidine – 1.365599± 1.334511 1.574523± 2.046128 0.87 0.37 0.47 –
nicotinamide – 1.36923± 1.6683087 1.078041± 0.9989875 1.27 0.07 0.14 –
N-acetylglycine – 1.372749± 0.9398 1.209513± 0.9620726 1.13 0.18 0.28 –
bradykinin, des-arg(9) – 1.374804± 1.684154 1.238255± 1.462809 1.11 0.48 0.56 –
docosadienoate – 1.3765± 0.6926747 0.94999± 0.4728787 1.45 3.48e-09 0.02 –
pyridoxate – 1.382239± 3.050998 3.177348± 9.24473 0.44 0.07 0.14 –
gamma-glutamylglutamine – 1.393722± 0.9406742 1.425218± 0.8600186 0.98 0.78 0.74 –
tetradecanedioate – 1.393862± 1.137943 1.309041± 1.765999 1.06 0.67 0.68 –
5-alpha-pregnan-3alpha,20beta-diol disulfate – 1.397111± 1.834892 1.355694± 2.672026 1.03 0.89 0.79 –
10-nonadecenoate (19:1n9) – 1.4019894± 0.7263689 0.9696805± 0.6326986 1.45 4.64e-07 0.02 –
2-hydroxybutyrate – 1.403545± 0.7636425 0.99769± 0.5246037 1.41 3.00e-07 0.02 –
homocitrulline – 1.408464± 1.1977382 1.217225± 0.8359681 1.16 0.12 0.21 –
ADpSGEGDFXAEGGGVR – 1.41656± 1.1987445 1.035354± 0.5972281 1.37 3.98e-04 0.02 –
taurocholenate sulfate – 1.41708± 1.5698676 1.094168± 0.6632425 1.30 0.02 0.05 –
pipecolate – 1.434802± 2.086915 1.363998± 1.174394 1.05 0.71 0.71 –
glycodeoxycholate – 1.43858± 3.174931 1.354707± 1.230925 1.06 0.75 0.73 –
N1-methyl-2-pyridone-5-carboxamide – 1.439143± 2.519597 1.651051± 2.786109 0.87 0.53 0.59 –
palmitoleate – 1.445518± 1.066521 1.226851± 1.188029 1.18 0.13 0.23 –
alpha-hydroxyisovalerate – 1.446822± 1.9308686 1.275148± 0.8618735 1.13 0.30 0.42 –
octadecanedioate – 1.459505± 0.9515637 1.097342± 0.8914816 1.33 1.79e-03 0.02 –
erucate – 1.465409± 1.357844 1.403337± 2.965158 1.04 0.85 0.78 –
linolenate [alpha or gamma; (18:3n3 or 6)] – 1.469596± 1.0603021 1.110096± 0.8408337 1.32 2.09e-03 0.02 –
glycochenodeoxycholate – 1.48203± 3.698873 1.511487± 1.211154 0.98 0.92 0.80 –
4-androsten-3beta,17beta-diol disulfate – 1.483126± 1.575373 1.719853± 3.412772 0.86 0.52 0.59 –
taurodeoxycholate – 1.484535± 3.144609 1.677809± 1.758627 0.88 0.51 0.58 –
cysteine-glutathione disulfide – 1.493739± 2.191201 1.460251± 1.093311 1.02 0.86 0.78 –
pregnen-diol disulfate – 1.494456± 1.206241 1.25233± 1.258735 1.19 0.12 0.22 –
glycerol – 1.499348± 2.8207456 1.119157± 0.4770869 1.34 0.07 0.14 –
andro steroid monosulfate – 1.507591± 1.51226 1.30664± 1.166319 1.15 0.22 0.33 –
myristoleate – 1.519384± 1.135099 1.199169± 1.197807 1.27 0.03 0.08 –
3-methylglutarylcarnitine – 1.529246± 1.682068 1.24456± 1.094842 1.23 0.09 0.16 –
adenosine 5'-monophosphate – 1.5438223± 8.7152447 0.4087458± 0.4005822 3.78 0.07 0.14 –
5-dodecenoate (12:1n7) – 1.546729± 1.2764549 1.137816± 0.9975586 1.36 3.35e-03 0.02 –
p-acetamidophenylglucuronide – 1.5924234± 7.647851 0.3280626± 1.023404 4.85 0.03 0.07 –
hydroxybutyrylcarnitine – 1.63519± 1.1995588 1.070692± 0.8167798 1.53 4.70e-06 0.02 –
3-methoxytyrosine – 1.636636± 5.028283 1.411674± 6.166531 1.16 0.76 0.73 –
hexadecanedioate – 1.662312± 1.364365 1.293999± 1.560202 1.28 0.05 0.11 –
chiro-inositol – 1.69613± 4.045633 1.624963± 3.802542 1.04 0.88 0.79 –
5-alpha-androstan-3beta,17beta-diol disulfate – 1.749784± 2.247959 1.969125± 3.851118 0.89 0.61 0.64 –
taurochenodeoxycholate – 1.75709± 4.93884 1.848994± 3.168761 0.95 0.85 0.78 –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – 1.762436± 3.241193 2.725454± 3.90986 0.65 0.04 0.09 –
heme – 1.7830511± 4.182296 0.8006479± 1.59717 2.23 4.66e-03 0.02 –
theophylline – 1.869837± 7.023609 1.361886± 2.547313 1.37 0.38 0.47 –
thymol sulfate – 1.970629± 3.964192 3.01435± 5.109094 0.65 0.08 0.16 –
3-methoxytyramine sulfate – 1± 0 1± 0 1.00 1.00 0.80 –
amitriptyline – 1± 0 1± 0 1.00 1.00 0.80 –
carbamazepine – 1± 0 1± 0 1.00 1.00 0.80 –
cimetidine – 1± 0 1± 0 1.00 1.00 0.80 –
codeine – 1± 0 1± 0 1.00 1.00 0.80 –
dexamethasone – 1± 0 1± 0 1.00 1.00 0.80 –
diltiazem – 1± 0 1± 0 1.00 1.00 0.80 –
doxylamine – 1± 0 1± 0 1.00 1.00 0.80 –
equol sulfate – 1± 0 1± 0 1.00 1.00 0.80 –
famotidine – 1± 0 1± 0 1.00 1.00 0.80 –
fexofenadine – 1± 0 1± 0 1.00 1.00 0.80 –
homoveratric acid – 1± 0 1± 0 1.00 1.00 0.80 –
hydroxybupropion – 1± 0 1± 0 1.00 1.00 0.80 –
indomethecin – 1± 0 1± 0 1.00 1.00 0.80 –
lactose – 1± 0 1± 0 1.00 1.00 0.80 –
lansoprazole – 1± 0 1± 0 1.00 1.00 0.80 –
meglumine – 1± 0 1± 0 1.00 1.00 0.80 –
meprobamate – 1± 0 1± 0 1.00 1.00 0.80 –
ofloxacin – 1± 0 1± 0 1.00 1.00 0.80 –
pantoprazole – 1± 0 1± 0 1.00 1.00 0.80 –
phenobarbital – 1± 0 1± 0 1.00 1.00 0.80 –
picolinate – 1± 0 1± 0 1.00 1.00 0.80 –
pyridoxine – 1± 0 1± 0 1.00 1.00 0.80 –
topiramate – 1± 0 1± 0 1.00 1.00 0.80 –
venlafaxine – 1± 0 1± 0 1.00 1.00 0.80 –
verapamil – 1± 0 1± 0 1.00 1.00 0.80 –
1,2-propanediol – 2.067623± 4.726577 1.909926± 2.937649 1.08 0.73 0.71 –
12-HETE – 2.180786± 2.727428 1.225474± 1.28091 1.78 7.35e-05 0.02 –
N-methyl proline – 2.226495± 3.52901 2.093546± 3.370022 1.06 0.76 0.73 –
glycocholate – 2.251647± 6.940153 1.789766± 2.00554 1.26 0.40 0.49 –
acetoacetate – 2.299084± 2.155784 1.186305± 1.122495 1.94 2.57e-08 0.02 –
taurocholate – 2.369297± 6.960538 2.525825± 6.142798 0.94 0.85 0.78 –
stachydrine – 3.168055± 5.162711 2.638223± 3.759305 1.20 0.33 0.43 –
3-hydroxybutyrate – 3.210772± 4.479762 1.303132± 1.82276 2.46 6.46e-07 0.02 –
erythritol – 3.376224± 14.49139 4.091527± 32.51451 0.83 0.84 0.78 –
2-piperidinone – 3.618559± 5.456544 2.206856± 4.584601 1.64 0.02 0.06 –
cholate – 3.924235± 9.310286 2.636918± 6.343259 1.49 0.17 0.28 –
naproxen – 4.609601± 36.5105 3.054968± 25.08379 1.51 0.67 0.68 –
mannitol – 4.640021± 18.05319 4.316093± 14.01743 1.08 0.87 0.78 –
2-propylpentanoate – 5.6850606± 50.580659 0.4312479± 0.2322498 13.18 0.15 0.25 –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
ranitidine – – – – – –
ibuprofen – – – – – –
trizma acetate – – – – – –
triamterene – – – – – –
atenolol – – – – – –
desmethylnaproxen sulfate – – – – – –
sorbate – – – – – –
oxypurinol – – – – – –
pioglitazone – – – – – –
desvenlafaxine – – – – – –
chenodeoxycholate – – – – – –
hydrochlorothiazide – – – – – –
3-ethylphenylsulfate – – – – – –
cotinine – – – – – –
omeprazole – – – – – –
gabapentin – – – – – –
N-acetylalliin – – – – – –
isoleucylthreonine – – – – – –
3-hydroxycotinine glucuronide – – – – – –
carboxyibuprofen – – – – – –
warfarin – – – – – –
furosemide – – – – – –
sucralose – – – – – –
4-acetylphenol sulfate – – – – – –
hydroxycotinine – – – – – –
allopurinol riboside – – – – – –
2-hydroxyibuprofen – – – – – –
7-ketodeoxycholate – – – – – –
2,3-dihydroxyisovalerate – – – – – –
allopurinol – – – – – –
3-methyl catechol sulfate – – – – – –
o-cresol sulfate – – – – – –
lipitor – – – – – –
gentisate – – – – – –
1-hydroxy-2-naphthalenecarboxylate – – – – – –
salicylate – – – – – –
2-ethylphenylsulfate – – – – – –
7-alpha-hydroxycholesterol – – – – – –
orotate – – – – – –
bradykinin – – – – – –
salicyluric glucuronide – – – – – –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – – – – –
1,11-undecanedicarboxylate – – – – – –
dihydroferulic acid – – – – – –
bisphenol a monosulfate – – – – – –
2-hydroxyoctanoate – – – – – –
ethyl glucuronide – – – – – –
3-hydroxysebacate – – – – – –
tartarate – – – – – –
sorbose – – – – – –
2-hydroxyhippurate – – – – – –
alpha-hydroxyisocaproate – – – – – –
hydroquinone sulfate – – – – – –
5-alpha-androstan-3alpha,17beta-diol disulfate – – – – – –
5-hydroxymethyl-2-furoic acid – – – – – –
3,7-dimethylurate – – – – – –
3-phenylpropionate – – – – – –
fluoxetine – – – – – –
methyl indole-3-acetate – – – – – –
methyl-4-hydroxybenzoate – – – – – –
5-alpha-androstan-3alpha,17beta-diol disulfate – – – – – –
3-aminophenol – – – – – –
3-methyl catechol sulfate – – – – – –
estrone 3-sulfate – – – – – –
3-aminoisobutyrate – – – – – –
metoprolol acid metabolite – – – – – –
lathosterol – – – – – –
behenate – – – – – –
N-methyl-acetaminophen sulfate 1 – – – – – –
beta-sitosterol – – – – – –
ketopioglitazone – – – – – –
N-acetylphenylalanine – – – – – –
7-dehydrocholesterol – – – – – –
metformin – – – – – –
1,2-dipalmitoylglycerol – – – – – –
stearamide – – – – – –
N-acetyl-3-methylhistidine – – – – – –
alpha-CEHC glucuronide – – – – – –
pyridoxal – – – – – –
leucylglycine – – – – – –
1,3,7-trimethylurate – – – – – –
N-ethylglycinexylidide – – – – – –
deoxycholate – – – – – –
2-hydroxyacetaminophen sulfate – – – – – –
indoleacetylglutamine – – – – – –
2-palmitoleoylglycerophosphocholine – – – – – –
ibuprofen acyl glucuronide – – – – – –
campesterol – – – – – –
3-[3-(sulfooxy)phenyl]propanoic acid – – – – – –
tauroursodeoxycholate – – – – – –
maltose – – – – – –
N-(2-furoyl)glycine – – – – – –
3-hydroxyoctanoate – – – – – –
sarcosine – – – – – –
quinine – – – – – –
paroxetine – – – – – –
beta-hydroxypyruvate – – – – – –
ascorbate V – – – – –
2-methoxyacetaminophen glucuronide – – – – – –
N-acetyl-1-methylhistidine – – – – – –
7-beta-hydroxycholesterol – – – – – –
rosuvastatin – – – – – –
glutathione, oxidized – – – – – –
4-acetamidophenol – – – – – –
norfluoxetine – – – – – –
sorbitol – – – – – –
imidazole propionate – – – – – –
isovalerate – – – – – –
celecoxib – – – – – –
gemfibrozil – – – – – –
valerylcarnitine – – – – – –
diphenhydramine – – – – – –
N-palmitoyltaurine – – – – – –
pseudoephedrine – – – – – –
sebacate – – – – – –
9-methyluric acid – – – – – –
trigonelline – – – – – –
1,3-dipalmitoylglycerol – – – – – –
3-(3-hydroxyphenyl)propionate – – – – – –
3-(N-acetyl-L-cystein-S-yl) acetaminophen – – – – – –
cystine – – – – – –
hydroxypioglitazone – – – – – –
ribitol – – – – – –
gamma-CEHC glucuronide – – – – – –
escitalopram – – – – – –
metoprolol – – – – – –
quinate V – – – – –
leucylphenylalanine – – – – – –
2-methoxyacetaminophen sulfate – – – – – –
caffeine – – – – – –
L-urobilin – – – – – –
N-acetylcarnosine – – – – – –
phenyllactate – – – – – –
1-methylxanthine – – – – – –
catechol sulfate – – – – – –
methylphosphate – – – – – –
saccharin – – – – – –
paraxanthine V – – – – –
phenylalanyltryptophan – – – – – –
1-palmitoylglycerophosphoglycerol – – – – – –
delta-tocopherol – – – – – –
beta-tocopherol – – – – – –
cinnamoylglycine – – – – – –
2-arachidonoyl glycerol – – – – – –
cyclo(gly-pro) – – – – – –
allantoin – – – – – –
2-aminophenol sulfate – – – – – –
lidocaine – – – – – –
4-acetaminophen sulfate – – – – – –
1-myristoylglycerophosphocholine – – – – – –
1-eicosapentaenoylglycerophosphoethanolamine – – – – – –
N1-methylguanosine – – – – – –
1-pentadecanoylglycerophosphocholine – – – – – –
cysteine – – – – – –
isoleucylglycine – – – – – –
phenylcarnitine – – – – – –
13-octadecenoate (18:1n5) – – – – – –
1-oleoylglycerophosphoethanolamine – – – – – –
cystine – – – – – –
arabinose – – – – – –
threonate – – – – – –
1-eicosenoylglycerophosphocholine – – – – – –
cyclo(gly-pro) – – – – – –
2-hydroxydecanoate – – – – – –
histidine – – – – – –
trimethylamine n-oxide – – – – – –
1-eicosapentaenoylglycerophosphocholine – – – – – –
ectoine – – – – – –
1-palmitoylglycerophosphoethanolamine – – – – – –
adenosine – – – – – –
isoleucylvaline – – – – – –
proline – – – – – –
azelate V – – – – –
2-stearoylglycerophosphoinositol – – – – – –
1-palmitoylglycerophosphocholine – – – – – –
pelargonate V – – – – –
tryptophan – – – – – –
cholesterol – – – – – –
methyl-beta-glucopyranoside – – – – – –
inositol 1-phosphate V – – – – –
riboflavin V – – – – –
N-oleoyltaurine – – – – – –
propionylcarnitine – – – – – –
alpha-glutamyltyrosine – – – – – –
valylarginine – – – – – –
caproate – – – – – –
1-linoleoylglycerophosphocholine – – – – – –
pyrophosphate – – – – – –
beta-hydroxyisovalerate – – – – – –
alanine – – – – – –
1-docosapentaenoylglycerophosphocholine – – – – – –
gamma-glutamylmethionine – – – – – –
1-linoleoylglycerophosphoethanolamine – – – – – –
3-(cystein-s-yl)acetaminophen – – – – – –
1-palmitoylglycerophosphoinositol – – – – – –
N-stearoyltaurine – – – – – –
methionine V – – – – –
alpha-ketoglutarate – – – – – –
2-palmitoylglycerol – – – – – –
1-stearoylglycerophosphoethanolamine – – – – – –
2-ethylhexanoate – – – – – –
indolelactate – – – – – –
sphingosine 1-phosphate – – – – – –
2-oleoylglycerophosphoethanolamine – – – – – –
tyrosine – – – – – –
3-hydroxyhippurate – – – – – –
4-vinylphenol sulfate – – – – – –
2-linoleoylglycerophosphocholine – – – – – –
1-docosahexaenoylglycerophosphocholine – – – – – –
glutamine – – – – – –
valine – – – – – –
glycerate – – – – – –
2-linoleoylglycerophosphoethanolamine – – – – – –
gamma-glutamylleucine – – – – – –
gamma-glutamyltyrosine – – – – – –
1-margaroylglycerophosphocholine – – – – – –
xylitol – – – – – –
pentadecanoate – – – – – –
lysine – – – – – –
urate – – – – – –
phosphate V – – – – –
benzoate – – – – – –
xylose – – – – – –
1-dihomo-linoleoylglycerophosphocholine – – – – – –
1-linolenoylglycerophosphocholine – – – – – –
carnitine – – – – – –
acetylphosphate – – – – – –
glycolate – – – – – –
stearate, methyl ester – – – – – –
2-palmitoylglycerophosphocholine – – – – – –
phenylalanine – – – – – –
sucrose – – – – – –
1-palmitoleoylglycerophosphocholine – – – – – –
fucose – – – – – –
succinate – – – – – –
palmitoyl sphingomyelin – – – – – –
1-palmitoylplasmenylethanolamine – – – – – –
gamma-glutamylphenylalanine – – – – – –
leucine – – – – – –
threonine – – – – – –
alpha-tocopherol V – – – – –
isoleucine – – – – – –
5-oxoproline – – – – – –
ornithine – – – – – –
1-oleoylglycerophosphocholine – – – – – –
2-oleoylglycerophosphocholine – – – – – –
1-eicosatrienoylglycerophosphocholine – – – – – –
gamma-glutamyl-valine – – – – – –
4-methylcatechol sulfate – – – – – –
7-methylguanine – – – – – –
glycerophosphorylcholine – – – – – –
citrulline – – – – – –
levulinate – – – – – –
1,5-anhydroglucitol – – – – – –
1-eicosatrienoylglycerophosphoethanolamine – – – – – –
guanosine – – – – – –
glycerol-2-phosphate – – – – – –
glucose – – – – – –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – – – – –
2-arachidonoylglycerophosphocholine – – – – – –
arginine – – – – – –
trans-4-hydroxyproline – – – – – –
gamma-glutamylisoleucine – – – – – –
theobromine V – – – – –
N6-acetyllysine – – – – – –
hippurate V – – – – –
7-methylxanthine – – – – – –
N-acetylalanine V – – – – –
phenylalanylserine – – – – – –
ribose – – – – – –
2-methylbutyrylcarnitine – – – – – –
isovalerylcarnitine – – – – – –
1-arachidonoylglycerophosphoinositol – – – – – –
glycine – – – – – –
p-cresol sulfate – – – – – –
asparagine – – – – – –
uridine – – – – – –
3-hydroxypropanoate – – – – – –
myo-inositol – – – – – –
fumarate – – – – – –
3-indoxyl sulfate – – – – – –
cortisone – – – – – –
choline – – – – – –
myristoylcarnitine – – – – – –
N2,N2-dimethylguanosine – – – – – –
arabitol – – – – – –
creatinine – – – – – –
indolepropionate – – – – – –
3-(4-hydroxyphenyl)lactate – – – – – –
1-oleoylglycerophosphoinositol – – – – – –
serine – – – – – –
3-methyl-2-oxovalerate – – – – – –
pregnenolone sulfate – – – – – –
stearoylcarnitine – – – – – –
1-arachidonoylglycerophosphoethanolamine – – – – – –
4-methyl-2-oxopentanoate – – – – – –
urea – – – – – –
succinylcarnitine – – – – – –
1-arachidonoylglycerophosphocholine – – – – – –
2-stearoylglycerophosphocholine – – – – – –
arabonate – – – – – –
palmitate, methyl ester – – – – – –
serylleucine – – – – – –
deoxycarnitine – – – – – –
3-hydroxy-2-ethylpropionate – – – – – –
N1-methyladenosine – – – – – –
7-methylurate – – – – – –
1,3-dimethylurate – – – – – –
isobutyrylcarnitine – – – – – –
lactate – – – – – –
betaine – – – – – –
2-hydroxystearate V – – – – –
3-methyl-2-oxobutyrate – – – – – –
2-palmitoylglycerophosphoethanolamine – – – – – –
xylonate – – – – – –
eicosapentaenoate – – – – – –
1-linoleoylglycerol – – – – – –
3-hydroxyisobutyrate – – – – – –
1-palmitoylglycerol – – – – – –
citrate – – – – – –
1-stearoylglycerophosphoinositol – – – – – –
pro-hydroxy-pro – – – – – –
kynurenine – – – – – –
N-acetylserine – – – – – –
2-arachidonoylglycerophosphoethanolamine – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – –
1-stearoylglycerol – – – – – –
xanthine – – – – – –
1,7-dimethylurate – – – – – –
palmitoyl ethanolamide – – – – – –
2-linoleoylglycerol – – – – – –
2-docosahexaenoylglycerophosphoethanolamine – – – – – –
glutarylcarnitine – – – – – –
serotonin – – – – – –
dihomo-linoleate – – – – – –
1-methylurate – – – – – –
3-dehydrocarnitine – – – – – –
arachidonate V – – – – –
homostachydrine – – – – – –
caprylate – – – – – –
aspartate – – – – – –
dimethylglycine – – – – – –
pantothenate – – – – – –
2-aminobutyrate – – – – – –
dehydroisoandrosterone sulfate – – – – – –
2-hydroxypalmitate – – – – – –
glutamate – – – – – –
leucylalanine – – – – – –
acetylcarnitine – – – – – –
N-acetylthreonine – – – – – –
1-docosahexaenoylglycerophosphoethanolamine – – – – – –
pseudo uridine – – – – – –
stearoyl sphingomyelin – – – – – –
hypoxanthine – – – – – –
4-acetamidobutanoate – – – – – –
threitol – – – – – –
inosine – – – – – –
1-arachidonylglycerol – – – – – –
3-hydroxydecanoate – – – – – –
bilirubin (Z,Z) – – – – – –
palmitoylcarnitine – – – – – –
malate – – – – – –
epiandrosterone sulfate – – – – – –
N-formylmethionine – – – – – –
2-hydroxyglutarate – – – – – –
tryptophan betaine – – – – – –
10-undecenoate (11:1n1) – – – – – –
erythronate – – – – – –
2-aminoheptanoate – – – – – –
biliverdin – – – – – –
arachidate – – – – – –
adrenate (22:4n6) – – – – – –
S-methylcysteine – – – – – –
pregnanediol-3-glucuronide – – – – – –
N-acetylmethionine V – – – – –
docosahexaenoate – – – – – –
palmitate – – – – – –
indoleacetate – – – – – –
1,6-anhydroglucose – – – – – –
2-aminooctanoate – – – – – –
scyllo-inositol – – – – – –
creatine – – – – – –
butyryl-carnitine – – – – – –
nonadecanoate (19:0) – – – – – –
myristate – – – – – –
glycerol-3-phosphate – – – – – –
stearidonate – – – – – –
dodecanedioate – – – – – –
nicotinurate – – – – – –
N6-carbamoylthreonyladenosine – – – – – –
phenol sulfate – – – – – –
cortisol V – – – – –
gamma-CEHC – – – – – –
gluconate – – – – – –
stearate – – – – – –
taurolithocholate 3-sulfate – – – – – –
cis-4-decenoyl carnitine – – – – – –
DSGEGDFXAEGGGVR – – – – – –
4-hydroxyphenylacetate – – – – – –
linoleate – – – – – –
HWESASXX – – – – – –
1-stearoylglycerophosphocholine – – – – – –
dimethylarginine – – – – – –
N-acetylneuraminate V – – – – –
2-hydroxyisobutyrate – – – – – –
oleic ethanolamide – – – – – –
oleoylcarnitine – – – – – –
pyruvate – – – – – –
15-methylpalmitate – – – – – –
3-methylxanthine – – – – – –
docosapentaenoate – – – – – –
4-ethylphenylsulfate – – – – – –
acisoga – – – – – –
phenylacetylglutamine – – – – – –
N-delta-acetylornithine – – – – – –
beta-alanine – – – – – –
caprate – – – – – –
pregn steroid monosulfate – – – – – –
phenylalanylphenylalanine – – – – – –
1-arachidonoylglyercophosphate – – – – – –
margarate – – – – – –
glycocholenate sulfate – – – – – –
pyroglutamine – – – – – –
hexanoylcarnitine – – – – – –
C-glycosyltryptophan – – – – – –
decanoylcarnitine – – – – – –
bilirubin (E,E) – – – – – –
N-acetyl-beta-alanine – – – – – –
i-urobilinogen – – – – – –
o-sulfo-l-tyrosine – – – – – –
fructose – – – – – –
oleate – – – – – –
glycolithocholate sulfate – – – – – –
lauroylcarnitine – – – – – –
laurate – – – – – –
gamma-tocopherol – – – – – –
piperine – – – – – –
cis-vaccenate (18:1n7) – – – – – –
androsterone sulfate – – – – – –
10-heptadecenoate (17:1n7) – – – – – –
docosapentaenoate – – – – – –
dihomo-linoleate – – – – – –
aspartylphenylalanine – – – – – –
mannose – – – – – –
17-methylstearate – – – – – –
octanoylcarnitine – – – – – –
ADSGEGDFXAEGGGVR – – – – – –
eicosenoate – – – – – –
phenylalanylleucine – – – – – –
3-methylhistidine – – – – – –
nicotinamide – – – – – –
N-acetylglycine – – – – – –
bradykinin, des-arg(9) – – – – – –
docosadienoate – – – – – –
pyridoxate – – – – – –
gamma-glutamylglutamine – – – – – –
tetradecanedioate – – – – – –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – – – – –
10-nonadecenoate (19:1n9) – – – – – –
2-hydroxybutyrate – – – – – –
homocitrulline – – – – – –
ADpSGEGDFXAEGGGVR – – – – – –
taurocholenate sulfate – – – – – –
pipecolate – – – – – –
glycodeoxycholate – – – – – –
N1-methyl-2-pyridone-5-carboxamide – – – – – –
palmitoleate – – – – – –
alpha-hydroxyisovalerate – – – – – –
octadecanedioate – – – – – –
erucate – – – – – –
linolenate [alpha or gamma; (18:3n3 or 6)] – – – – – –
glycochenodeoxycholate – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – –
taurodeoxycholate – – – – – –
cysteine-glutathione disulfide – – – – – –
pregnen-diol disulfate – – – – – –
glycerol – – – – – –
andro steroid monosulfate – – – – – –
myristoleate – – – – – –
3-methylglutarylcarnitine – – – – – –
adenosine 5'-monophosphate – – – – – –
5-dodecenoate (12:1n7) – – – – – –
p-acetamidophenylglucuronide – – – – – –
hydroxybutyrylcarnitine – – – – – –
3-methoxytyrosine – – – – – –
hexadecanedioate – – – – – –
chiro-inositol – – – – – –
5-alpha-androstan-3beta,17beta-diol disulfate – – – – – –
taurochenodeoxycholate – – – – – –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – – – – –
heme – – – – – –
theophylline – – – – – –
thymol sulfate – – – – – –
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 – – – – – –
1,2-propanediol – – – – – –
12-HETE – – – – – –
N-methyl proline – – – – – –
glycocholate – – – – – –
acetoacetate – – – – – –
taurocholate – – – – – –
stachydrine – – – – – –
3-hydroxybutyrate – – – – – –
erythritol – – – – – –
2-piperidinone – – – – – –
cholate – – – – – –
naproxen – – – – – –
mannitol – – – – – –
2-propylpentanoate – – – – – –

Paper graphical summary