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Citation Information


Analytical methods

Comparative study #1 #2
Chromatography GC GC
Ion source EI EI
Positive/Negative mode – –
Mass analyzer TOF TOF
Identification level MS/MS MS/MS

Sample information

Comparative study #1 #2
Country US US
Specimen blood blood
Marker function diagnosis diagnosis
Participants(Case) Cancer type adenocarcinoma NSCLC, SCLC, mesothelioma, secondary metastasis to lung
Stageunknown (mostly late stage)I, II, III, IV
Number1811
Gender (M,F)10, 84, 7
Mean age (range) (M,F)67 (50-85) / 62 (53-72)67 (61-73) / 67 (47-76)
Smoking statusformer, currentsmoker, non-smoker
Participants(Control) Type healthy healthy
Number2011
Gender (M,F)8, 125, 6
Mean age (range) (M,F)64 (49-80) / 66 (58-82)69 (61-83) / 54 (44-61)
Smoking statusformer, currentunknown

Data processing and metabolite identification

Data processing software ChromaTOF software (Leco)
Database search UC Davis Metabolomics BinBase database

Statistical analysis

Differential analysis method Analysis of Covariance
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
guanosine – 138.611111111111 142.3 0.97 0.56 – –
guanosine – 168.727272727273 112.363636363636 1.50 0.44 – –
uridine – 218 230.727272727273 0.94 1.00 – –
2-deoxyribonic acid – 219 302.090909090909 0.72 0.53 – –
2-deoxyribonic acid – 225.611111111111 292.1 0.77 0.26 – –
uridine – 234.444444444444 215.25 1.09 0.28 – –
2-oxogluconic acid – 236.363636363636 285.545454545455 0.83 0.11 – –
N-acetyl-D-mannosamine – 255.555555555556 278.25 0.92 0.36 – –
N-acetyl-D-mannosamine – 260.727272727273 274.181818181818 0.95 0.15 – –
2-oxogluconic acid – 271.722222222222 251.5 1.08 0.29 – –
glutaric acid – 272.454545454545 977.454545454545 0.28 0.18 – –
glycerol-beta-phosphate – 350.272727272727 336.454545454545 1.04 0.33 – –
glucose-6-phosphate – 359.909090909091 379.272727272727 0.95 0.52 – –
glucose-6-phosphate – 366.666666666667 372.25 0.99 0.52 – –
glycerol-beta-phosphate – 369.944444444444 319.15 1.16 0.28 – –
2-aminoadipic acid – 378.388888888889 429 0.88 0.08 – –
erythrose – 397.777777777778 420.3 0.95 0.28 – –
2-aminoadipic acid – 407.090909090909 403 1.01 0.50 – –
3,6-anhydrogalactose – 411.454545454545 439.363636363636 0.94 0.44 – –
3,6-anhydrogalactose – 417.722222222222 432.4 0.97 0.49 – –
erythrose – 423.454545454545 395.818181818182 1.07 0.42 – –
aconitic acid – 427.555555555556 510 0.84 0.03 – –
xanthine – 438.636363636364 541.818181818182 0.81 0.18 – –
inositol-4-monophosphate – 447.388888888889 425.65 1.05 0.45 – –
aconitic acid – 479.090909090909 462.727272727273 1.04 0.81 – –
inositol-4-monophosphate – 484.545454545455 387.363636363636 1.25 0.10 – –
kynurenine – 500.454545454545 965.818181818182 0.52 0.18 – –
cysteine-glycine – 518.833333333333 660.05 0.79 0.50 – –
azelaic acid – 545.636363636364 4671.45454545455 0.12 0.34 – –
alpha-ketoglutaric acid – 564.090909090909 653.545454545455 0.86 0.30 – –
xanthine – 571.722222222222 417.15 1.37 0.11 – –
isolinoleic acid – 575.222222222222 571.65 1.01 0.80 – –
1-monostearin – 604 597.8 1.01 1.00 – –
isolinoleic acid – 609.272727272727 537.363636363636 1.13 0.51 – –
glutaric acid – 635.888888888889 614.75 1.03 0.53 – –
sucrose – 646.722222222222 1363.2 0.47 0.29 – –
1-monostearin – 652 549.727272727273 1.19 0.33 – –
glycerol-3-galactoside – 654.555555555556 817.75 0.80 0.30 – –
monopalmitin-1-glyceride – 664.454545454545 565.636363636364 1.17 0.85 – –
2,3-dihydroxybutanoic acid – 670.277777777778 712.55 0.94 0.68 – –
cysteine-glycine – 690.363636363636 496.181818181818 1.39 9.55e-04 – –
alpha ketoglutaric acid – 708.5 519.3 1.36 0.09 – –
ribitol – 711.090909090909 845.818181818182 0.84 0.38 – –
kynurenine – 714.444444444444 749.9 0.95 0.64 – –
xylulose – 719.818181818182 938.363636363636 0.77 4.45e-03 – –
monopalmitin-1-glyceride – 742.277777777778 500.6 1.48 0.07 – –
trehalose – 758.5 742.55 1.02 0.88 – –
ribitol – 765.722222222222 789.9 0.97 0.75 – –
2,3-dihydroxybutanoic acid – 782.454545454545 602.454545454545 1.30 0.23 – –
glycerol-3-galactoside – 800.181818181818 680.363636363636 1.18 0.65 – –
biuret – 807.166666666667 848.7 0.95 0.56 – –
hydroxycarbamate – 844.388888888889 723.5 1.17 0.45 – –
trehalose – 865.090909090909 635 1.36 0.18 – –
biuret – 867 790.909090909091 1.10 0.32 – –
sucrose – 895.727272727273 1151.90909090909 0.78 0.63 – –
cellobiose – 903.727272727273 942 0.96 0.45 – –
hydroxycarbamate – 927.909090909091 633.636363636364 1.46 0.03 – –
cellobiose – 946.944444444444 901.2 1.05 0.98 – –
ribose – 949.272727272727 1499.36363636364 0.63 0.01 – –
hydrocinnamic acid – 966 1256 0.77 0.40 – –
xylulose – 988.055555555556 686.05 1.44 0.13 – –
xylitol – 1008.18181818182 1218.18181818182 0.83 0.46 – –
5-methoxytryptamine – 1034.81818181818 1198.36363636364 0.86 0.70 – –
maltose – 1061.45454545455 988.636363636364 1.07 0.82 – –
phosphoethanolamine – 1087.54545454545 1265.45454545455 0.86 0.12 – –
hydrocinnamic acid – 1108.16666666667 1113.75 0.99 0.81 – –
malic acid – 1149.09090909091 1557.81818181818 0.74 0.12 – –
fumaric acid – 1203.72727272727 1162.36363636364 1.04 0.68 – –
xylitol – 1208.11111111111 1027.75 1.18 0.49 – –
phosphoethanolamine – 1214.77777777778 1142.3 1.06 0.93 – –
fumaric acid – 1230.55555555556 1140.45 1.08 0.33 – –
pyrophosphate – 1241.77777777778 1471.55 0.84 0.46 – –
5-methoxytryptamine – 1260.27777777778 987.15 1.28 0.30 – –
quinic acid – 1264.90909090909 1499.72727272727 0.84 0.23 – –
maltose – 1297.5 779.95 1.66 0.01 – –
allo-inositol – 1393 2438.27272727273 0.57 0.46 – –
ribose – 1417.66666666667 1050.5 1.35 0.40 – –
conduritol-beta-epoxide – 1427.81818181818 3062.63636363636 0.47 0.33 – –
pyrophosphate – 1431.81818181818 1293.63636363636 1.11 0.11 – –
allo-inositol – 1443.33333333333 2340.65 0.62 0.20 – –
malic acid – 1463.88888888889 1254.1 1.17 0.09 – –
levoglucosan – 1476.38888888889 3014.4 0.49 0.54 – –
quinic acid – 1520.83333333333 1257.5 1.21 0.70 – –
dihydroabietic acid – 1534.38888888889 1709.85 0.90 0.36 – –
gluconic acid – 1560.63636363636 1274.18181818182 1.22 0.27 – –
gluconic acid – 1576.5 1274.25 1.24 0.26 – –
octadecanol – 1579.77777777778 1213.75 1.30 0.09 – –
1-hexadecanol – 1598 1398.2 1.14 0.15 – –
threitol – 1619.72727272727 1800.63636363636 0.90 0.21 – –
octadecanol – 1627.63636363636 1146.45454545455 1.42 0.03 – –
trans-4-hydroxyproline – 1730.88888888889 2104.95 0.82 0.05 – –
1-hexadecanol – 1734.90909090909 1250.81818181818 1.39 9.02e-03 – –
adipic acid – 1755.72727272727 3091.27272727273 0.57 0.63 – –
beta-alanine – 1797.5 1814.65 0.99 0.70 – –
threitol – 1812.11111111111 1618.4 1.12 0.68 – –
lignoceric acid – 1819.38888888889 1828.5 1.00 0.78 – –
dihydroabietic acid – 1862.18181818182 1391.36363636364 1.34 0.01 – –
lignoceric acid – 1897.72727272727 1750.72727272727 1.08 0.28 – –
2-phenylpropanol – 1924.94444444444 2055.35 0.94 0.46 – –
adipic acid – 2055.33333333333 2754.8 0.75 0.03 – –
indole-3-acetate – 2058.55555555556 2571 0.80 0.03 – –
beta-alanine – 2094.72727272727 1518.36363636364 1.38 0.08 – –
2-phenylpropanol – 2098.27272727273 1888.72727272727 1.11 0.20 – –
behenic acid – 2135.27272727273 2155.54545454545 0.99 1.00 – –
inulobiose – 2180.90909090909 2210 0.99 0.96 – –
behenic acid – 2194.33333333333 2101.4 1.04 0.55 – –
trans-4-hydroxyproline – 2208.45454545455 1647.18181818182 1.34 0.09 – –
inulobiose – 2278.11111111111 2121.35 1.07 0.81 – –
indole-3-acetate – 2340.63636363636 2316.09090909091 1.01 0.86 – –
gamma-tocopherol – 2495.5 2312.9 1.08 0.29 – –
azelaic acid – 2522.83333333333 2685.9 0.94 0.50 – –
conduritol-beta-epoxide – 2527.11111111111 1991.65 1.27 0.91 – –
arachidic acid – 2670.5 2741.4 0.97 0.82 – –
levoglucosan – 2695.54545454545 1876.18181818182 1.44 0.61 – –
glycolic acid – 2792.83333333333 2829.2 0.99 0.79 – –
succinic acid – 2800.16666666667 3042.3 0.92 0.27 – –
2-hydroxyglutaric acid – 2842 4118.81818181818 0.69 0.68 – –
erythritol – 2845.09090909091 3462.09090909091 0.82 0.05 – –
succinic acid – 2912.90909090909 2942.27272727273 0.99 0.78 – –
arachidic acid – 2981.45454545455 2434.18181818182 1.22 0.18 – –
sorbitol – 3040.22222222222 3537 0.86 0.38 – –
glycolic acid – 3048.09090909091 2575.54545454545 1.18 0.07 – –
glucuronic acid – 3110.27777777778 3806.5 0.82 0.70 – –
erythritol – 3187.77777777778 3122.7 1.02 0.96 – –
xylose – 3302.81818181818 6454.63636363636 0.51 0.05 – –
gamma-tocopherol – 3330.18181818182 1468.72727272727 2.27 8.98e-03 – –
isothreonic acid – 3336.72222222222 3483.7 0.96 0.78 – –
2-ketoisocaproic acid – 3391.18181818182 3573.18181818182 0.95 0.95 – –
2-hydroxyglutaric acid – 3436.05555555556 3520.45 0.98 0.93 – –
isothreonic acid – 3438.72727272727 3389.36363636364 1.01 0.73 – –
indole-3-acetate – 3445.18181818182 4144 0.83 0.12 – –
2-ketoisocaproic acid – 3495.05555555556 3470.75 1.01 0.92 – –
sorbitol – 3540.18181818182 3063.27272727273 1.16 0.49 – –
indole-3-acetate – 3614.61111111111 3956.6 0.91 0.18 – –
aminomalonic acid – 3780.61111111111 4559.65 0.83 0.66 – –
salicylic acid – 3811.90909090909 19827.8181818182 0.19 0.34 – –
elaidic acid – 3944.81818181818 1937.36363636364 2.04 0.53 – –
elaidic acid – 3969.55555555556 2015.4 1.97 0.17 – –
methioninesulfoxide – 4094.66666666667 5455.55 0.75 0.03 – –
aminomalonic acid – 4157.09090909091 4224.09090909091 0.98 0.64 – –
glucuronic acid – 4237 2716.27272727273 1.56 0.39 – –
myristic acid – 4617.45454545455 3964.81818181818 1.16 0.90 – –
pseudo uridine – 4669.61111111111 4566.15 1.02 0.64 – –
fucoserhamnose – 4756.81818181818 6001.54545454545 0.79 0.19 – –
myristic acid – 4762.38888888889 3867.2 1.23 0.23 – –
1-monoolein – 4842.09090909091 6314.09090909091 0.77 0.15 – –
methioninesulfoxide – 4847.45454545455 4774 1.02 0.99 – –
maleimide – 4922.83333333333 4454.55 1.11 0.37 – –
methanolphosphate – 4945.44444444444 5225.15 0.95 0.86 – –
pseudo uridine – 5089.18181818182 4141.18181818182 1.23 0.35 – –
linoleic acid – 5261.72727272727 4374.63636363636 1.20 0.99 – –
2-deoxyerythritol – 5397.38888888889 6728.65 0.80 0.33 – –
methanolphosphate – 5426 4759 1.14 0.15 – –
arabitol – 5453.18181818182 5837.81818181818 0.93 0.53 – –
arabitol – 5478.55555555556 5795.6 0.95 0.27 – –
maleimide – 5598.54545454545 3754.18181818182 1.49 6.32e-03 – –
citrulline – 5684.18181818182 6578.27272727273 0.86 0.12 – –
linoleic acid – 5687.83333333333 4035.35 1.41 0.23 – –
2-hydroxyvaleric acid – 5808.66666666667 5259.4 1.10 0.30 – –
2-deoxyerythritol – 5815.36363636364 6380.81818181818 0.91 0.65 – –
2-hydroxyvaleric acid – 5825.81818181818 5213.36363636364 1.12 0.02 – –
1-monoolein – 5972.11111111111 5223.45 1.14 0.33 – –
arachidonic acid isomer – 6028.09090909091 5082.72727272727 1.19 0.82 – –
xylose – 6184.66666666667 3703.45 1.67 0.25 – –
citrulline – 6277.66666666667 5999.2 1.05 0.76 – –
arachidonic acid isomer – 6308.77777777778 4877.5 1.29 0.10 – –
methylhexadecanoic acid – 6415.09090909091 5853.27272727273 1.10 0.89 – –
methylhexadecanoic acid – 6680.5 5642.4 1.18 0.08 – –
4-hydroxyproline – 7637.38888888889 9685.05 0.79 0.08 – –
cysteine – 7816.22222222222 9046.7 0.86 0.25 – –
3-aminoisobutyric acid – 8321.77777777778 10368.05 0.80 0.08 – –
cysteine – 8400.90909090909 8526.72727272727 0.99 0.55 – –
4-hydroxyproline – 8552.18181818182 8878.09090909091 0.96 0.98 – –
3-aminoisobutyric acid – 8916.72727272727 9881.18181818182 0.90 0.59 – –
benzylalcohol – 9034.88888888889 9904.75 0.91 0.97 – –
palmitoleic acid – 9374.27272727273 6484.18181818182 1.45 0.90 – –
hydroxylamine – 9695.11111111111 8432.35 1.15 0.46 – –
palmitoleic acid – 10490.7777777778 5624.1 1.87 0.09 – –
glycerol-alpha-phosphate – 10504.2777777778 10069.05 1.04 0.60 – –
glycerol-alpha-phosphate – 10686.7272727273 9863.90909090909 1.08 0.70 – –
hydroxylamine – 10725 7336.27272727273 1.46 0.01 – –
methionine – 10998.6363636364 20003.0909090909 0.55 0.29 – –
benzylalcohol – 11312.9090909091 7672.63636363636 1.47 0.15 – –
inosine – 11433.9444444444 14440.4 0.79 0.18 – –
aspartic acid – 11554.1818181818 21026.1818181818 0.55 0.16 – –
glyceric acid – 12132.6111111111 12177.15 1.00 0.73 – –
salicylic acid – 12247.4444444444 11435.2 1.07 0.26 – –
glyceric acid – 12300.8181818182 12011.3636363636 1.02 0.80 – –
oleic acid – 12571.4545454545 11845.1818181818 1.06 0.32 – –
lauric acid – 12947.0909090909 11675 1.11 0.86 – –
threonic acid – 13104.7222222222 18193.75 0.72 0.06 – –
lauric acid – 13190.8333333333 11519.1 1.15 0.12 – –
tocopherol alpha – 13260 14672.2 0.90 0.49 – –
arachidonic acid – 13299.0909090909 11405 1.17 0.40 – –
threonic acid – 13327.0909090909 18239.2727272727 0.73 0.18 – –
asparagine – 13549.2727272727 16206.2727272727 0.84 0.54 – –
arachidonic acid – 13965.2777777778 10900 1.28 0.17 – –
hypoxanthine – 14108.1818181818 19498.6363636364 0.72 0.27 – –
tocopherol alpha – 14255.4545454545 13751.0909090909 1.04 0.60 – –
propane-1,3-diol – 14301.7222222222 12407.35 1.15 0.19 – –
propane-1,3-diol – 14474.4545454545 12135.2727272727 1.19 1.50e-03 – –
asparagine – 14487.0555555556 15229.3 0.95 0.86 – –
methionine – 14725.4444444444 16198.9 0.91 0.32 – –
inosine – 14990.0909090909 11042.3636363636 1.36 0.74 – –
oleic acid – 15337.9444444444 9391.95 1.63 0.13 – –
capric acid – 16142.1111111111 15372.55 1.05 0.20 – –
hypoxanthine – 16294.1666666667 17261.85 0.94 0.49 – –
capric acid – 16447.4545454545 15026.6363636364 1.09 0.51 – –
taurine – 17391.7272727273 22016.2727272727 0.79 0.26 – –
beta-mannosylglycerate – 17683.7222222222 16626.55 1.06 0.51 – –
benzoic acid – 17932.8888888889 18974.15 0.95 0.48 – –
beta-mannosylglycerate – 18067.5454545455 16187.1818181818 1.12 0.22 – –
acetophenone – 18387.3888888889 18792.8 0.98 0.91 – –
aspartic acid – 18708.3333333333 14113.75 1.33 0.03 – –
benzoic acid – 19276.2727272727 17685.7272727273 1.09 0.68 – –
acetophenone – 19745.8181818182 17455.6363636364 1.13 0.16 – –
taurine – 19996.1111111111 19441.15 1.03 0.73 – –
N-methylalanine – 21216.7777777778 26237.85 0.81 0.07 – –
N-methylalanine – 21672.1818181818 26046.2727272727 0.83 0.26 – –
erythronic acid lactone – 23480.5 43003.5 0.55 0.47 – –
cystine – 24613 23835.05 1.03 0.96 – –
cystine – 24883.3636363636 23523.7272727273 1.06 0.59 – –
creatinine – 30216.1111111111 32116.75 0.94 0.30 – –
histidine – 30526.0555555556 37025.45 0.82 0.04 – –
creatinine – 30627 31805.5454545455 0.96 0.70 – –
histidine – 31053.4545454545 36840.1818181818 0.84 0.05 – –
erythronic acid lactone – 31082.8181818182 36428.5454545455 0.85 0.08 – –
glutamic acid – 31486.3636363636 34887.1818181818 0.90 0.91 – –
pelargonic acid – 33678.6363636364 35053.3636363636 0.96 0.82 – –
pelargonic acid – 34173.3888888889 34539.35 0.99 0.95 – –
inositolmyo – 38940.9090909091 39584.6363636364 0.98 0.76 – –
glutamic acid – 39179.2222222222 27793.75 1.41 0.03 – –
myo-inositol – 41161.4444444444 37554.1 1.10 0.66 – –
2-hydroxybutanoic acid – 46231.1666666667 42560.5 1.09 0.39 – –
oxalic acid – 48235.0555555556 50490.6 0.96 0.64 – –
2-hydroxybutanoic acid – 48482.7272727273 40115.8181818182 1.21 0.19 – –
oxalic acid – 50486.8181818182 48357.8181818182 1.04 0.61 – –
palmitic acid – 50740.0909090909 43659.3636363636 1.16 0.80 – –
palmitic acid – 53763.0555555556 41292.85 1.30 0.05 – –
citric acid – 56664.1818181818 61435.7272727273 0.92 0.23 – –
citric acid – 57329.7222222222 60598.1 0.95 0.32 – –
phenylalanine – 60191.4545454545 69059.6363636364 0.87 0.05 – –
glycerol – 66463.1111111111 49061.55 1.35 0.02 – –
glycerol – 67556.5454545455 47052.2727272727 1.44 0.32 – –
phenylalanine – 70127.2222222222 59673.95 1.18 0.02 – –
serine – 81830.9090909091 113067.272727273 0.72 0.01 – –
uric acid – 83863.3888888889 84542.4 0.99 0.49 – –
uric acid – 84488.0909090909 83953.4545454545 1.01 0.77 – –
threonine – 87262.5555555556 101120.55 0.86 0.12 – –
fructose – 88402.3888888889 142258.6 0.62 0.29 – –
threonine – 91013.3636363636 98098.9090909091 0.93 0.38 – –
1,5-anhydroglucitol – 92187.8181818182 88164 1.05 0.53 – –
1,5-anhydroglucitol – 95587.3888888889 85305.45 1.12 0.44 – –
serine – 97409.6111111111 97484.7 1.00 0.69 – –
isoleucine – 109955.111111111 119694.25 0.92 0.51 – –
isoleucine – 115073.090909091 115088.818181818 1.00 0.72 – –
fructose – 117303 116192.454545455 1.01 0.89 – –
tryptophan – 121513.055555556 143382.65 0.85 5.08e-03 – –
tryptophan – 126620.909090909 139425.727272727 0.91 0.39 – –
arginineornithine – 128983.545454545 127258.363636364 1.01 0.71 – –
tyrosine – 134942.888888889 148722.95 0.91 0.26 – –
tyrosine – 137603.636363636 146787.454545455 0.94 0.44 – –
ornithine – 143616.727272727 145074.545454545 0.99 0.91 – –
ornithine – 145808.722222222 143028.95 1.02 0.80 – –
ethanolamine – 150655 127546.181818182 1.18 5.81e-03 – –
ethanolamine – 156214 123698.5 1.26 0.02 – –
leucine – 158494.090909091 215568.636363636 0.74 0.06 – –
lysine – 159156.444444444 179325.4 0.89 0.04 – –
lysine – 167528.454545455 172015 0.97 0.64 – –
leucine – 175416.944444444 197484.35 0.89 0.26 – –
oxoproline – 195323.272727273 203595.090909091 0.96 0.90 – –
oxoproline – 201697.888888889 197444.35 1.02 0.61 – –
proline – 216130.727272727 326192.818181818 0.66 0.02 – –
proline – 260510.388888889 280747.85 0.93 0.52 – –
glutamine – 269250.444444444 313032.4 0.86 0.04 – –
stearic acid – 273421.222222222 237344.3 1.15 0.07 – –
stearic acid – 275601.272727273 233265.090909091 1.18 0.23 – –
cholesterol – 294290.444444444 263529.35 1.12 0.28 – –
glutamine – 295018.636363636 289568.454545455 1.02 0.26 – –
cholesterol – 296451 259749.636363636 1.14 0.07 – –
valine – 309110.611111111 359573.6 0.86 0.08 – –
valine – 321619.454545455 349720.636363636 0.92 0.56 – –
phosphoric acid – 365080.222222222 334435.4 1.09 0.12 – –
phosphoric acid – 365106.818181818 332795.909090909 1.10 0.28 – –
lactic acid – 380753.333333333 301909.2 1.26 0.06 – –
lactic acid – 381850.090909091 296662.818181818 1.29 0.11 – –
glycine – 402769.166666667 437579 0.92 0.71 – –
alanine – 449419.272727273 576252.636363636 0.78 7.65e-03 – –
glycine – 476241 365939.181818182 1.30 0.60 – –
alanine – 494183.5 529623.45 0.93 0.26 – –
glucose – 610872.636363636 630890.090909091 0.97 0.52 – –
urea – 620351.333333333 630235.1 0.98 0.80 – –
glucose – 650817.777777778 593938.65 1.10 0.42 – –
urea – 666717.727272727 584389 1.14 0.22 – –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
guanosine – – – – – –
guanosine – – – – – –
uridine – – – – – –
2-deoxyribonic acid – – – – – –
2-deoxyribonic acid – – – – – –
uridine – – – – – –
2-oxogluconic acid – – – – – –
N-acetyl-D-mannosamine – – – – – –
N-acetyl-D-mannosamine – – – – – –
2-oxogluconic acid – – – – – –
glutaric acid – – – – – –
glycerol-beta-phosphate – – – – – –
glucose-6-phosphate – – – – – –
glucose-6-phosphate – – – – – –
glycerol-beta-phosphate – – – – – –
2-aminoadipic acid – – – – – –
erythrose – – – – – –
2-aminoadipic acid – – – – – –
3,6-anhydrogalactose – – – – – –
3,6-anhydrogalactose – – – – – –
erythrose – – – – – –
aconitic acid – – – – – –
xanthine – – – – – –
inositol-4-monophosphate – – – – – –
aconitic acid – – – – – –
inositol-4-monophosphate – – – – – –
kynurenine – – – – – –
cysteine-glycine – – – – – –
azelaic acid – – – – – –
alpha-ketoglutaric acid – – – – – –
xanthine – – – – – –
isolinoleic acid – – – – – –
1-monostearin – – – – – –
isolinoleic acid – – – – – –
glutaric acid – – – – – –
sucrose – – – – – –
1-monostearin – – – – – –
glycerol-3-galactoside – – – – – –
monopalmitin-1-glyceride – – – – – –
2,3-dihydroxybutanoic acid – – – – – –
cysteine-glycine – – – – – –
alpha ketoglutaric acid – – – – – –
ribitol – – – – – –
kynurenine – – – – – –
xylulose – – – – – –
monopalmitin-1-glyceride – – – – – –
trehalose – – – – – –
ribitol – – – – – –
2,3-dihydroxybutanoic acid – – – – – –
glycerol-3-galactoside – – – – – –
biuret – – – – – –
hydroxycarbamate – – – – – –
trehalose – – – – – –
biuret – – – – – –
sucrose – – – – – –
cellobiose – – – – – –
hydroxycarbamate – – – – – –
cellobiose – – – – – –
ribose – – – – – –
hydrocinnamic acid – – – – – –
xylulose – – – – – –
xylitol – – – – – –
5-methoxytryptamine – – – – – –
maltose – – – – – –
phosphoethanolamine – – – – – –
hydrocinnamic acid – – – – – –
malic acid – – – – – –
fumaric acid – – – – – –
xylitol – – – – – –
phosphoethanolamine – – – – – –
fumaric acid – – – – – –
pyrophosphate – – – – – –
5-methoxytryptamine – – – – – –
quinic acid – – – – – –
maltose – – – – – –
allo-inositol – – – – – –
ribose – – – – – –
conduritol-beta-epoxide – – – – – –
pyrophosphate – – – – – –
allo-inositol – – – – – –
malic acid – – – – – –
levoglucosan – – – – – –
quinic acid – – – – – –
dihydroabietic acid – – – – – –
gluconic acid – – – – – –
gluconic acid – – – – – –
octadecanol – – – – – –
1-hexadecanol – – – – – –
threitol – – – – – –
octadecanol – – – – – –
trans-4-hydroxyproline – – – – – –
1-hexadecanol – – – – – –
adipic acid – – – – – –
beta-alanine – – – – – –
threitol – – – – – –
lignoceric acid – – – – – –
dihydroabietic acid – – – – – –
lignoceric acid – – – – – –
2-phenylpropanol – – – – – –
adipic acid – – – – – –
indole-3-acetate – – – – – –
beta-alanine – – – – – –
2-phenylpropanol – – – – – –
behenic acid – – – – – –
inulobiose – – – – – –
behenic acid – – – – – –
trans-4-hydroxyproline – – – – – –
inulobiose – – – – – –
indole-3-acetate – – – – – –
gamma-tocopherol – – – – – –
azelaic acid – – – – – –
conduritol-beta-epoxide – – – – – –
arachidic acid – – – – – –
levoglucosan – – – – – –
glycolic acid – – – – – –
succinic acid – – – – – –
2-hydroxyglutaric acid – – – – – –
erythritol – – – – – –
succinic acid – – – – – –
arachidic acid – – – – – –
sorbitol – – – – – –
glycolic acid – – – – – –
glucuronic acid – – – – – –
erythritol – – – – – –
xylose – – – – – –
gamma-tocopherol – – – – – –
isothreonic acid – – – – – –
2-ketoisocaproic acid – – – – – –
2-hydroxyglutaric acid – – – – – –
isothreonic acid – – – – – –
indole-3-acetate – – – – – –
2-ketoisocaproic acid – – – – – –
sorbitol – – – – – –
indole-3-acetate – – – – – –
aminomalonic acid – – – – – –
salicylic acid – – – – – –
elaidic acid – – – – – –
elaidic acid – – – – – –
methioninesulfoxide – – – – – –
aminomalonic acid – – – – – –
glucuronic acid – – – – – –
myristic acid – – – – – –
pseudo uridine – – – – – –
fucoserhamnose – – – – – –
myristic acid – – – – – –
1-monoolein – – – – – –
methioninesulfoxide – – – – – –
maleimide – – – – – –
methanolphosphate – – – – – –
pseudo uridine – – – – – –
linoleic acid – – – – – –
2-deoxyerythritol – – – – – –
methanolphosphate – – – – – –
arabitol – – – – – –
arabitol – – – – – –
maleimide – – – – – –
citrulline – – – – – –
linoleic acid – – – – – –
2-hydroxyvaleric acid – – – – – –
2-deoxyerythritol – – – – – –
2-hydroxyvaleric acid – – – – – –
1-monoolein – – – – – –
arachidonic acid isomer – – – – – –
xylose – – – – – –
citrulline – – – – – –
arachidonic acid isomer – – – – – –
methylhexadecanoic acid – – – – – –
methylhexadecanoic acid – – – – – –
4-hydroxyproline – – – – – –
cysteine – – – – – –
3-aminoisobutyric acid – – – – – –
cysteine – – – – – –
4-hydroxyproline – – – – – –
3-aminoisobutyric acid – – – – – –
benzylalcohol – – – – – –
palmitoleic acid – – – – – –
hydroxylamine – – – – – –
palmitoleic acid – – – – – –
glycerol-alpha-phosphate – – – – – –
glycerol-alpha-phosphate – – – – – –
hydroxylamine – – – – – –
methionine – – – – – –
benzylalcohol – – – – – –
inosine – – – – – –
aspartic acid – – – – – –
glyceric acid – – – – – –
salicylic acid – – – – – –
glyceric acid – – – – – –
oleic acid – – – – – –
lauric acid – – – – – –
threonic acid – – – – – –
lauric acid – – – – – –
tocopherol alpha – – – – – –
arachidonic acid – – – – – –
threonic acid – – – – – –
asparagine – – – – – –
arachidonic acid – – – – – –
hypoxanthine – – – – – –
tocopherol alpha – – – – – –
propane-1,3-diol – – – – – –
propane-1,3-diol – – – – – –
asparagine – – – – – –
methionine – – – – – –
inosine – – – – – –
oleic acid – – – – – –
capric acid – – – – – –
hypoxanthine – – – – – –
capric acid – – – – – –
taurine – – – – – –
beta-mannosylglycerate – – – – – –
benzoic acid – – – – – –
beta-mannosylglycerate – – – – – –
acetophenone – – – – – –
aspartic acid – – – – – –
benzoic acid – – – – – –
acetophenone – – – – – –
taurine – – – – – –
N-methylalanine – – – – – –
N-methylalanine – – – – – –
erythronic acid lactone – – – – – –
cystine – – – – – –
cystine – – – – – –
creatinine – – – – – –
histidine – – – – – –
creatinine – – – – – –
histidine – – – – – –
erythronic acid lactone – – – – – –
glutamic acid – – – – – –
pelargonic acid – – – – – –
pelargonic acid – – – – – –
inositolmyo – – – – – –
glutamic acid – – – – – –
myo-inositol – – – – – –
2-hydroxybutanoic acid – – – – – –
oxalic acid – – – – – –
2-hydroxybutanoic acid – – – – – –
oxalic acid – – – – – –
palmitic acid – – – – – –
palmitic acid – – – – – –
citric acid – – – – – –
citric acid – – – – – –
phenylalanine – – – – – –
glycerol – – – – – –
glycerol – – – – – –
phenylalanine – – – – – –
serine – – – – – –
uric acid – – – – – –
uric acid – – – – – –
threonine – – – – – –
fructose – – – – – –
threonine – – – – – –
1,5-anhydroglucitol – – – – – –
1,5-anhydroglucitol – – – – – –
serine – – – – – –
isoleucine – – – – – –
isoleucine – – – – – –
fructose – – – – – –
tryptophan – – – – – –
tryptophan – – – – – –
arginineornithine – – – – – –
tyrosine – – – – – –
tyrosine – – – – – –
ornithine – – – – – –
ornithine – – – – – –
ethanolamine – – – – – –
ethanolamine – – – – – –
leucine – – – – – –
lysine – – – – – –
lysine – – – – – –
leucine – – – – – –
oxoproline – – – – – –
oxoproline – – – – – –
proline – – – – – –
proline – – – – – –
glutamine – – – – – –
stearic acid – – – – – –
stearic acid – – – – – –
cholesterol – – – – – –
glutamine – – – – – –
cholesterol – – – – – –
valine – – – – – –
valine – – – – – –
phosphoric acid – – – – – –
phosphoric acid – – – – – –
lactic acid – – – – – –
lactic acid – – – – – –
glycine – – – – – –
alanine – – – – – –
glycine – – – – – –
alanine – – – – – –
glucose – – – – – –
urea – – – – – –
glucose – – – – – –
urea – – – – – –

Paper graphical summary