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 |
Stage | unknown (mostly late stage) | I, II, III, IV | |
Number | 18 | 11 | |
Gender (M,F) | 10, 8 | 4, 7 | |
Mean age (range) (M,F) | 67 (50-85) / 62 (53-72) | 67 (61-73) / 67 (47-76) | |
Smoking status | former, current | smoker, non-smoker | |
Participants(Control) | Type | healthy | healthy |
Number | 20 | 11 | |
Gender (M,F) | 8, 12 | 5, 6 | |
Mean age (range) (M,F) | 64 (49-80) / 66 (58-82) | 69 (61-83) / 54 (44-61) | |
Smoking status | former, current | unknown |
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 | – |
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 | – | – | – | – | – | – |