Supplemental Data Table 7.Blinded duplicates pilot results for individual metabolites
EDTA / HeparinMetabolite / Mean LC-MS peak area / Mean inter-assay CV (%) / Mean LC-MS peak area / Mean inter-assay CV (%)
Lipids and lipid metabolites (N=118)a
Diacylglycerols
C34:2 / 27543987 / 9.3 / 29159483 / 9.0
C34:1 / 42312065 / 4.9 / 41435818 / 5.0
C36:2 / 123313954 / 7.1 / 104478808 / 9.2
C36:1 / 17122218 / 9.1 / 14547689 / 12.0
Triacylglycerols
C42:0 / 28580525 / 11.6 / 37947313 / 18.8
C44:1 / 80079965 / 6.0 / 76638736 / 16.3
C44:0 / 44510892 / 9.3 / 42184060 / 16.6
C46:2 / 137927735 / 7.7 / 129066677 / 10.5
C46:1 / 188277869 / 7.3 / 167760074 / 9.8
C46:0 / 104097555 / 10.9 / 75950511 / 11.5
C48:4 / 182997892 / 6.5 / 172556825 / 9.6
C48:3 / 243582746 / 5.9 / 221959373 / 8.8
C48:2 / 451624675 / 6.5 / 415294275 / 6.5
C48:1 / 462190851 / 7.2 / 403412047 / 5.7
C48:0 / 118037685 / 11.9 / 83272392 / 8.0
C50:5 / 141795168 / 6.3 / 116764526 / 5.7
C50:4 / 443343842 / 5.7 / 372792195 / 6.3
C50:3 / 758734838 / 4.8 / 722951652 / 4.5
C50:2 / 824780662 / 4.7 / 826401215 / 3.2
C50:1 / 625639848 / 7.5 / 553887961 / 5.9
C50:0 / 116709889 / 13.4 / 81480728 / 12.8
C52:6 / 194770999 / 6.8 / 149136696 / 6.0
C52:5 / 693968697 / 5.4 / 598345034 / 5.2
C52:4 / 1080606430 / 2.5 / 1074811497 / 1.8
C52:3 / 1071248889 / 3.6 / 1123554027 / 2.6
C52:2 / 1165650644 / 5.7 / 1162460659 / 4.7
C52:1 / 610220187 / 11.1 / 483872989 / 10.0
C54:10 / 29907812 / 12.3 / 24928666 / 14.4
C54:9 / 116744160 / 7.3 / 104644083 / 9.1
C54:8 / 139763852 / 5.4 / 117248044 / 7.7
C54:7 / 301504862 / 6.7 / 219858986 / 7.0
C54:6 / 720759038 / 6.8 / 585863904 / 5.4
C54:5 / 921185159 / 5.3 / 845471833 / 4.4
C54:4 / 728512473 / 5.2 / 717006007 / 4.3
C54:3 / 696954485 / 5.8 / 696633702 / 5.4
C54:2 / 527599937 / 9.1 / 503140099 / 7.8
C54:1 / 210991424 / 11.0 / 183816591 / 10.7
C56:10 / 54048772 / 6.5 / 47679899 / 7.5
C56:9 / 117137591 / 8.9 / 91846145 / 8.4
C56:8 / 313051623 / 7.1 / 217790488 / 7.8
C56:7 / 422709203 / 8.2 / 331329116 / 5.4
C56:6 / 339845295 / 12.0 / 336057148 / 7.3
C56:5 / 149726868 / 10.9 / 151145710 / 8.0
C56:4 / 132108691 / 12.8 / 116572314 / 7.9
C56:3 / 91348968 / 12.0 / 72407747 / 8.6
C56:2 / 80749371 / 11.0 / 49679005 / 12.2
C56:1 / b / b / b / b
C58:12 / 14186740 / 11.2 / 10050218 / 14.0
C58:11 / 33098746 / 10.5 / 20809465 / 9.4
C58:10 / 66230336 / 10.5 / 37377248 / 7.9
C58:9 / 109304365 / 11.3 / 64457943 / 7.8
C58:8 / 112548330 / 8.4 / 79022568 / 7.2
C58:7 / 57958998 / 10.4 / 46458073 / 10.9
C58:6 / 20902247 / 13.3 / 18713137 / 10.8
C60:12 / 20732728 / 11.4 / 10813020 / 16.7
Phosphatidylcholines
C32:2 / 200270778 / 7.8 / 202171056 / 7.7
C32:1 / 409217182 / 5.6 / 379645002 / 6.3
C32:0 / 299355403 / 7.1 / 291866602 / 6.7
C34:4 / 138025311 / 8.9 / 131422138 / 9.9
C34:3 / 609942033 / 7.7 / 604788838 / 5.5
C34:2 / 1822620027 / 3.5 / 1836374023 / 3.1
C34:1 / 1387233022 / 4.6 / 1352528675 / 3.9
C36:4 -A / 784129291 / 4.4 / 731425223 / 5.0
C36:4 -B / 1515789979 / 8.1 / 1462412145 / 6.6
C36:3 / 2313188393 / 4.9 / 2285080495 / 3.8
C36:2 / 1724725126 / 4.4 / 1695250884 / 4.4
C36:1 / 985792036 / 6.0 / 910749987 / 6.0
C38:6 / 933196469 / 4.9 / 824572022 / 6.9
C38:5 / 1309263038 / 6.5 / 1219472920 / 5.0
C38:4 / 1392064137 / 5.6 / 1366655219 / 4.4
C38:3 / 831793638 / 7.9 / 804539838 / 7.7
C38:2 / 230337313 / 8.1 / 233406507 / 6.9
C40:6 / 498139230 / 6.8 / 442489714 / 7.3
Lysophosphatidylcholines
C14:0 / 68404642 / 7.0 / 66835762 / 10.3
C16:1 / 154274915 / 7.0 / 157744954 / 7.9
C16:0 / 1976948626 / 4.6 / 1924561573 / 4.7
C18:2 / 1023864560 / 4.8 / 974635390 / 6.2
C18:1 / 999640687 / 6.1 / 977353916 / 7.6
C18:0 / 1189140599 / 6.0 / 1191392229 / 5.7
C20:4 / 492636876 / 8.7 / 462775070 / 10.3
C22:6 / 125761215 / 8.2 / 107478568 / 9.1
Phosphatidylethanolamines
C32:0 / 1793345 / 14.5 / 1705765 / 8.7
C34:1 / 7501263 / 2.6 / 25047261 / 12.7
C36:1 / 56616100 / 3.6 / 59362392 / 12.1
C36:0 / 6369841 / 21.4 / 18036089 / 9.9
Lysophosphatidylethanolamines
C16:0 / 23645974 / 9.8 / 30339781 / 18.6
C18:2 / 67453527 / 6.6 / 70636781 / 9.3
C18:1 / 51734112 / 15.0 / 44995379 / 18.8
C18:0 / 19530827 / 9.4 / 52090263 / 18.1
C20:4 / 36049877 / 8.2 / 34961688 / 11.0
C22:6 / 8011866 / 8.3 / 12289929 / 16.5
Sphingomyelins
C14:0 / 358224694 / 6.4 / 401749888 / 6.2
C15:0 / 94814637 / 8.7 / 120932464 / 9.1
C16:1 / 574818316 / 6.7 / 652459817 / 5.4
C16:0 / 1317997921 / 3.7 / 1344517755 / 2.8
C18:2 / 51148833 / 7.9 / 67747871 / 8.9
C18:1 / 267920601 / 6.8 / 309864637 / 5.4
C18:0 / 365227013 / 6.5 / 396844705 / 5.4
C20:0 / 161281448 / 6.4 / 183148403 / 9.3
C21:0 / 71807488 / 4.7 / 65337845 / 8.9
C22:1 / 654613717 / 6.2 / 682178629 / 6.2
C22:0 / 716869143 / 6.2 / 697614873 / 5.9
C23:1 / 37749491 / 10.0 / 69528400 / 11.1
C23:0 / 156487824 / 2.9 / 158872068 / 6.5
C24:1 / 1163553739 / 7.6 / 1070325572 / 7.0
C24:0 / 767681261 / 7.8 / 707888274 / 6.5
Cholesterol esters
C14:0 / 7687679 / 14.5 / 8086816 / 11.4
C16:1 / 41447848 / 12.9 / 47041115 / 7.9
C16:0 / 61629112 / 15.7 / 73931052 / 13.1
C18:3 / 101686480 / 10.6 / 127240708 / 7.6
C18:2 / 790046627 / 6.7 / 880481396 / 5.7
C18:1 / 515278922 / 13.6 / 573228691 / 7.6
C18:0 / 78635189 / 19.4 / 89910097 / 10.1
C20:5 / 104556392 / 10.2 / 86207634 / 8.1
C20:4 / 378283425 / 9.3 / 433042654 / 6.9
C20:3 / 77072747 / 13.9 / 87841484 / 8.6
C22:6 / 59054150 / 9.0 / 67382414 / 7.2
alpha-glycerophosphate / b / b / b / b
Bile acids (N=5)
glycocholate / 896630 / 2.3 / 685698 / 20.3
glycodeoxycholate/glycochenodeoxycholate / 1842884 / 14.1 / 3041419 / 23.8
taurocholate / 45970 / 6.0 / 50938 / 20.3
taurodeoxycholate/taurochenodeoxycholate / b / b / b / b
ursodeoxy/chenodeoxy/deoxycholate / 778105 / 2.8 / 1833620 / 9.1
Amino acids (N=22)
alanine / 1688613 / 3.4 / 2140575 / 3.4
arginine / 625539 / 6.0 / 2065786 / 8.9
asparagine / 133874 / 6.9 / 224221 / 7.2
cis/trans hydroxyproline / 126743 / 8.0 / 203263 / 9.3
citrulline / 216610 / 3.6 / 251565 / 6.1
glutamate / 96768 / 8.4 / 414041 / 4.9
glutamine / 6075537 / 7.1 / 8324131 / 6.9
glycine / 30830 / 9.3 / 44545 / 11.6
histidine / 1657305 / 9.0 / 2669333 / 8.5
isoleucine / 3898009 / 4.9 / 4442362 / 6.5
leucine / 6765302 / 4.1 / 7024057 / 5.6
lysine / 2495192 / 6.4 / 4575858 / 9.8
methionine / 268508 / 4.6 / 336448 / 6.0
ornithine / 622724 / 7.7 / 1167311 / 9.3
phenylalanine / 5787623 / 7.6 / 6179358 / 6.4
proline / 13474777 / 3.3 / 15534992 / 2.9
serine / 164262 / 7.6 / 451190 / 8.1
taurine / 349556 / 3.3 / 629732 / 6.5
threonine / 30186 / 12.3 / 375277 / 13.4
tryptophan / 761672 / 7.8 / 911473 / 8.8
tyrosine / 144248 / 6.5 / 238542 / 8.3
valine / 5859919 / 4.2 / 6782177 / 5.9
Amino acid derivatives (N=28)
2-aminoadipate / b / b / b / b
3-hydroxyanthranilic acid / 2803 / 11.0 / 3978 / 14.7
5-Hydroxyindoleacetic acid (5-HIAA) / b / b / b / b
5-hydroxytryptophan / b / b / b / b
aminoisobutyric acid / 12973 / 5.4 / 16763 / 5.5
anthranilic acid / 2174 / 10.4 / 2803 / 15.5
cystathionine / 8076 / 49.5 / 14332 / 19.3
dimethylglycine / 488453 / 4.6 / 375004 / 6.2
dimethyl-L-arginine (ADMA) / b / b / b / b
gamma-aminobutyric acid (GABA) / 2325 / 13.3 / 6401 / 15.1
histamine / b / b / b / b
homocysteine / 250 / 23.8 / 2789 / 3.7
homocystine / c / c / 3328 / 40.1
indole-3-propionate / b / b / b / b
indoleacetate / b / b / b / b
indoxylsulfate / b / b / b / b
kynurenic acid / b / b / b / b
kynurenine / b / b / b / b
N-carbamoyl-beta-alanine / 7397 / 11.9 / 9158 / 15.2
N-Monomethyl-L-arginine (NMMA) / b / b / b / b
phosphotyrosine / 23901 / 4.9 / c / c
quinolinate / b / b / b / b
serotonin / b / b / b / b
symmetrical dimethylarginine (SDMA) / 192694 / 13.0 / 327805 / 10.2
thyroxine / b / b / b / b
triiodothyronine / b / b / b / b
vanillylmandelic acid (VMA) / 16954 / 23.9 / 16253 / 28.0
xanthurenate / 19629 / 19.9 / 69872 / 17.6
Amines (N=7)
acetylcholine / b / b / b / b
alpha-glycerophosphocholine / 137394 / 4.2 / 224452 / 8.8
betaine / 16508912 / 3.1 / 15751332 / 4.0
carnitine / 9719614 / 3.1 / 11230737 / 4.0
choline / 10033344 / 3.7 / 11670484 / 4.6
niacinamide / 34918 / 14.5 / 73425 / 13.3
trimethylamine-N-oxide / 398024 / 6.1 / 308704 / 9.0
Alcohols (N=3)
glycerol / 1448 / 10.9 / 2129 / 9.1
inositol / 35749 / 12.6 / 31817 / 10.2
sorbitol / 1921843 / 3.3 / 3030871 / 14.0
Carbohydrates and intermediates (N=13)
6-phosphogluconate / c / c / c / c
dihydroxyacetone phosphate (DHAP) / 74153 / 32.9 / c / c
fructose/glucose/galactose / 96520528 / 5.7 / 87463760 / 17.9
glucose / 12765 / 10.1 / 10820 / 9.9
glucuronate / b / b / b / b
glyceraldehyde-3-phosphate / 62771 / 5.8 / c / c
hexose diphosphate (F16DP/F26DP/G16DP) / c / c / c / c
hexose monophosphate (F1P/F6P/G1P/G6P) / 704163 / 3.4 / 82607 / 14.6
lactose / 229550 / 17.0 / 166309 / 31.8
phosphoenolpyruvate(PEP) / 11478 / 9.9 / 5360 / 61.2
phosphoglycerate / b / b / b / b
ribose-5-phosphate/ribulose-5-phosphate / 282381 / 1.5 / 12950 / 12.1
sucrose / b / b / b / b
Organic acids (N=17)
2-hydroxyglutarate / 596500 / 2.8 / 373915 / 6.3
3-methyladipate/pimelate / 22717 / 30.3 / 28789 / 6.1
aconitate / b / b / b / b
adipate / 45293 / 19.1 / 106740 / 12.2
alpha-hydroxybutyrate / 601602 / 2.7 / 520429 / 18.5
alpha-ketoglutarate / 901153 / 3.1 / 810493 / 8.5
beta-hydroxybutyrate / 327796 / 2.5 / 301323 / 13.1
citrate / 324220426 / 0.3 / 24038313 / 13.1
fumarate/maleate / b / b / b / b
isocitrate / 305927 / 7.9 / 959042 / 10.5
lactate / b / b / b / b
malate / b / b / b / b
methylmalonate / 82262 / 2.2 / 250746 / 10.8
oxalate / b / b / b / b
pyruvate / 442916 / 11.4 / 471378 / 11.8
sebacate / c / c / 100832 / 22.1
succinate / b / b / b / b
Purines, pyrimidines, and derivatives (N=28)
2'-deoxyadenosine / b / b / b / b
2'-deoxycytidine / 995 / 34.9 / 1058 / 16.8
5'-adenosylhomocysteine / b / b / b / b
adenine / c / c / 11457 / 28.8
adenosine / b / b / b / b
adenosine diphosphate (ADP) / b / b / b / b
adenosine monophosphate (AMP) / b / b / b / b
cyclic AMP (cAMP) / b / b / b / b
cytidine / c / c / 10213 / 43.0
cytidine diphosphate (CDP) / c / c / c / c
cytidine monophosphate (CMP) / c / c / 11424 / 29.2
cytosine / 4460 / 8.4 / 4466 / 12.3
guanine / c / c / 2045 / 55.3
guanosine / b / b / b / b
guanosine diphosphate (GDP) / 8926 / 50.3 / 2511 / 33.7
guanosine monophosphate (GMP) / b / b / b / b
hypoxanthine / b / b / b / b
inosine / b / b / b / b
inosine monophosphate(IMP) / b / b / b / b
nicotinamide adenine dinucleotide phosphate(NADP) / c / c / c / c
UDP-galactose/UDP-glucose / c / c / c / c
UDP-glucuronate / c / c / c / c
urate / 112449482 / 4.0 / 88076130 / 5.4
uridine / b / b / b / b
uridine-5'-diphosphate(UDP) / c / c / c / c
uridine-5'-monophosphate(UMP) / 5883 / 1.0 / c / c
xanthine / 990019 / 6.3 / 831249 / 36.4
xanthosine / 10228 / 9.2 / 21788 / 9.0
Vitamins (N=7)
4-pyridoxate / b / b / b / b
5-Methyltetrahydrofolic acid (5-methyl-THF) / 37260 / 14.9 / 40576 / 26.1
flavin mononucleotide (FMN) / 3271 / 18.7 / 2386 / 16.0
folate / c / c / 5547 / 22.8
glutathione oxidized / 4357 / 7.1 / 1193 / 8.3
pantothenate / 1032999 / 13.9 / 1083189 / 5.3
thiamine / b / b / b / b
Other (N=9)
allantoin / 3684 / 16.4 / 6955 / 12.4
cotinine / b / b / b / b
creatine / 1127224 / 5.1 / 1954467 / 4.2
creatinine / 1349635 / 7.6 / 1816909 / 8.6
gentisate / 159151 / 1.1 / 160197 / 20.3
hippurate / b / b / b / b
hydroxyphenylacetate / 46805 / 8.1 / 30269 / 13.0
phosphocreatine / 44673 / 11.1 / 2343 / 15.9
salicylurate / b / b / b / b
Abbreviations: CV, coefficient of variation; LC-MS, liquid chromatography-tandem mass spectrometry.
aFor each lipid analyte, the first number denotes the total number of carbons in the lipid acyl chain(s) and the second number (after the colon) denotes the total number of double bonds in the lipid acyl chain(s).
bAnalyses were not conducted because the metabolite coefficient of variation in the analyzing laboratory’s reference pooled plasma samples (see Supplemental Data Table 4) was >20%.
c Analyses were not conducted because there wasno quantifiable signal in >50% of samples.