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Citation Information


Analytical methods
Comparative study #1
Chromatography GC
Ion source –
Positive/Negative mode –
Mass analyzer TOF
Identification level In-source fragmentation

Sample information
Comparative study #1
Country Poland
Specimen serum
Marker function diagnosis
Participants(Case) Cancer type adenocarcinoma, squamous cell carcinoma
StageI, II, III
Number31
Gender (M,F)17, 14
Mean age (range) (M,F)52-72
Smoking status–
Participants(Control) Type healthy
Number92.0
Gender (M,F)52, 40
Mean age (range) (M,F)52–73
Smoking status–

Data processing and metabolite identification
Data processing software Leco ChromaTOF-GC
Database search Replib, Mainlib and Fiehn libraries

Statistics and concentration information
Differential analysis method two-sample T test, U Mann-Whitney test, Benjamini-Hochberg approach
Classification method ROC curve
Survival analysis method –

Metabolites identified in the paper

Metabolite Comparative study Author-emphasized biomarkers Mean concentration (case) Mean concentration (control) Fold change (case/control) P-value FDR VIP
octadecanoic acid, propyl ester – – 1.2669 ± 0.57273 1.2881 ± 0.77338 0.983541650492974 0.9907 0.9907 –
oxalic acid – – 178.94 ± 87.797 193.22 ± 163.01 0.926094607183521 0.94659 0.9534 –
L-alanine – – 112.14 ± 45.496 119.19 ± 67.485 0.940850742511956 0.85441 0.87954 –
L-serine – – 11.528 ± 4.8431 12.326 ± 6.5947 0.935258802531235 0.8135 0.85228 –
1,5-anhydrosorbitol – – 11.743 ± 7.108 11.998 ± 8.638 0.978746457742957 0.79547 0.85012 –
oleic acid – – 3.8226 ± 2.6189 4.8695 ± 5.9457 0.785008727795462 0.79322 0.85012 –
glycerol-3-phosphate – – 1.4266 ± 0.6999 1.4702 ± 1.2486 0.970344170861107 0.78202 0.8487 –
D-mannose – – 5.0944 ± 3.0151 5.6794 ± 4.2151 0.896996161566363 0.77978 0.8487 –
hydrogene sulfide – – 135.24 ± 109.11 177.52 ± 242.58 0.761829652996845 0.76044 0.87264 –
myristic acid – – 0.11147 ± 0.051075 0.11417 ± 0.054058 0.976351055443637 0.75974 0.8487 –
lauric acid – – 0.9694 ± 0.53461 0.97646 ± 0.6661 0.992769801118325 0.75969 0.87264 –
D-glucose – – 400.5 ± 198.36 413.3 ± 220.6 0.969029760464554 0.74647 0.8487 –
octadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester – – 0.24677 ± 0.12359 0.23489 ± 0.089984 1.05057686576695 0.72059 0.85493 –
phosphoric acid – – 434.61 ± 187.6 479.37 ± 308.42 0.906627448526191 0.71978 0.85493 –
L-phenylalanine – – 6.3446 ± 2.6528 7.1747 ± 4.454 0.884301782652933 0.7028 0.81993 –
uric acid – – 9.4724 ± 4.6332 11.51 ± 8.243 0.822971329278888 0.66856 0.83761 –
L-Alpha-aminobutyric acid – – 0.89256 ± 0.2562 0.89347 ± 0.36794 0.998981499099018 0.66854 0.79319 –
formic acid – – 0.71745 ± 0.47897 0.78942 ± 0.52681 0.908831800562438 0.64329 0.78314 –
2-keto-3-methylpentanoic acid – – 2.0003 ± 1.0415 2.1392 ± 1.4664 0.935069184741959 0.63497 0.77978 –
phosphoric acid, monomethyl ester – – 1.7226 ± 1.7763 1.7938 ± 1.4086 0.960307726613892 0.61249 0.7963 –
2-deoxy-erythro-pentonic acid – – 5.9952 ± 3.0547 6.5688 ± 3.8418 0.912678114724151 0.61026 0.76283 –
erythrose, O-methyloxime – – 30.264 ± 13.462 34.099 ± 19.556 0.887533358749524 0.58599 0.75265 –
L-threonic acid – – 0.27756 ± 0.13879 0.29536 ± 0.20327 0.939734561213434 0.58199 0.75265 –
docosahexaenoic acid – – 1.1822 ± 1.6287 1.1189 ± 0.87031 1.05657342032353 0.5771 0.76992 –
eicosapentaenoic acid – – 0.73605 ± 1.0848 0.69884 ± 0.66637 1.05324537805506 0.55826 0.73733 –
lactic acid – – 398.04 ± 274.04 371.49 ± 339.18 1.07146894936607 0.55826 0.73733 –
L-fucose – – 4.8068 ± 2.2044 5.7134 ± 4.1916 0.841320404662723 0.5526 0.76992 –
palmitic acid – – 2.9461 ± 1.3686 3.1191 ± 1.846 0.944535282613574 0.53693 0.73733 –
ethanolamine – – 4971.8 ± 1409.7 4627.3 ± 1790 1.07444946296977 0.53309 0.73733 –
stearic acid – – 82.832 ± 31.72 92.816 ± 64.789 0.892432339251853 0.53118 0.73733 –
2,3-dihydroxybutanoic acid – – 0.85191 ± 0.29106 0.93478 ± 0.60297 0.911348124692441 0.52357 0.73733 –
D-Erythrose – – 3.4437 ± 1.6261 3.802 ± 2.1422 0.905760126249342 0.51979 0.73733 –
arsenous acid – – 2.7499 ± 2.8011 2.9498 ± 2.6372 0.932232693741949 0.50479 0.73733 –
pseudo uridine – – 0.58723 ± 0.35835 0.62956 ± 0.34589 0.932762564330644 0.50208 0.76403 –
D-talofuranose – – 0.41546 ± 0.30859 0.45986 ± 0.40101 0.903448875744792 0.49554 0.76237 –
octanoic acid – – 560.9 ± 207.11 609.3 ± 256.11 0.920564582307566 0.48339 0.76237 –
arachidic acid – – 0.93076 ± 0.34941 1.042 ± 0.55174 0.893243761996161 0.47189 0.71038 –
heptadecanoic acid – – 1.2438 ± 0.6796 1.2944 ± 0.57039 0.960908529048208 0.44367 0.69016 –
benzoic acid – – 0.70968 ± 1.9495 0.71993 ± 1.1979 0.985762504687956 0.44022 0.69016 –
α-linolenic acid – V 0.44304 ± 0.48158 0.56977 ± 0.70563 0.777576917001597 0.42316 0.69016 –
ribitol – – 11.481 ± 5.4321 13.066 ± 7.6992 0.878692790448492 0.41979 0.69016 –
glutamic acid – – 1.5425 ± 1.0398 1.5055 ± 1.5135 1.02457655264032 0.39669 0.67727 –
α-hydroxybutyric acid – – 5.4432 ± 1.9203 8.5115 ± 8.1791 0.63951124948599 0.39668 0.67727 –
palmitelaidic acid – – 2.2284 ± 1.4919 2.9179 ± 5.7876 0.763699921176188 0.39023 0.67727 –
cholesta-4,6-dien-3-ol – – 1.1694 ± 0.8889 1.7972 ± 5.6779 0.650678833741375 0.38702 0.67727 –
octadecanol – – 0.71063 ± 0.27 0.84132 ± 0.66295 0.844660771169115 0.36196 0.66677 –
cholesterol – – 365.71 ± 139.16 400.39 ± 186.85 0.913384450161093 0.35551 0.68761 –
hydroxylamine – – 2.7677 ± 1.0417 3.467 ± 4.2689 0.798298240553793 0.34982 0.66183 –
arachidonic acid – – 2.263 ± 2.5874 2.2252 ± 2.1857 1.01698723710228 0.33941 0.65093 –
carbodiimide – – 792.53 ± 452.25 928.08 ± 594.15 0.853945780536161 0.33502 0.65093 –
ethyl iso-allocholate – – 0.40573 ± 0.22174 0.4969 ± 0.34458 0.81652243912256 0.32894 0.68529 –
L-tyrosine – – 9.632 ± 4.0878 11.79 ± 7.3324 0.81696352841391 0.32347 0.64914 –
L-aspartic acid – – 1.2278 ± 0.77025 1.0937 ± 0.78496 1.1226113193746 0.32302 0.68529 –
L-cysteine – – 0.54811 ± 0.28307 0.77687 ± 0.89885 0.70553631881782 0.3094 0.64914 –
ornithine – – 14.939 ± 7.7875 17.369 ± 10.619 0.860095572571823 0.3094 0.64914 –
myristate – – 0.69566 ± 0.45751 0.89545 ± 1.0872 0.776883131386454 0.28907 0.63233 –
gluconic acid – – 0.19286 ± 0.12173 0.25519 ± 0.23889 0.755750617187194 0.25478 0.59449 –
urea – V 574.66 ± 560.22 486.81 ± 397.39 1.18046054929028 0.24283 0.57621 –
myo-inositol – – 9.0947 ± 6.3865 10.548 ± 6.0754 0.862220326128176 0.21339 0.52412 –
3-hydroxyphenylpropionic acid – – 0.98054 ± 1.1013 1.4376 ± 1.5675 0.682067334446299 0.20504 0.52412 –
dihydrouracil – – 3.7831 ± 2.8928 5.8847 ± 7.2572 0.642870494672625 0.19068 0.52343 –
cadaverine – – 2.3988 ± 1.8976 3.4773 ± 3.7539 0.689845569838668 0.18859 0.52343 –
linoleic acid – – 12.631 ± 4.624 14.513 ± 6.8175 0.870323158547509 0.18801 0.50619 –
pregn-4-ene-3,11,20-trione – – 0.74349 ± 0.6575 1.3534 ± 3.6854 0.549349785724841 0.18032 0.50489 –
citric acid – – 7.475 ± 3.8499 9.7114 ± 6.9109 0.769713944436436 0.17959 0.51312 –
N-acetyl-L-lysine – – 5.1715 ± 2.4718 6.3036 ± 3.5657 0.820404213465321 0.17085 0.50893 –
L-asparagine – – 0.45388 ± 0.46352 0.5809 ± 0.48931 0.781339301084524 0.16036 0.46772 –
fumaric acid – – 0.30476 ± 0.18536 0.3389 ± 0.2455 0.899262319268221 0.15778 0.46772 –
D-gluconic acid – – 0.093606 ± 0.039298 0.089903 ± 0.045331 1.0411888368575 0.15103 0.45967 –
phenylacetic acid – – 1.1384 ± 0.90942 1.609 ± 1.9907 0.707520198881293 0.14817 0.48858 –
succinic acid – – 2.6072 ± 2.5057 3.2949 ± 3.15 0.791283498740478 0.14451 0.45967 –
butane-2,3-diol – – 1.179 ± 1.1028 1.5672 ± 1.6905 0.75229709035222 0.13821 0.44998 –
glycerol – – 10.698 ± 5.9459 13.681 ± 8.0682 0.781960383012938 0.13514 0.44998 –
γ-aminobutyric acid – – 19.623 ± 9.3508 23.651 ± 11.954 0.829690076529534 0.12645 0.45449 –
ethylamine – – 2.1395 ± 0.68325 2.6158 ± 1.9932 0.817914213624895 0.12552 0.45449 –
3-hydroxypyruvic acid – V 0.53299 ± 0.56089 0.35277 ± 0.34446 1.51087110581966 0.12197 0.42688 –
pipecolinic acid – – 28.258 ± 27.926 50.149 ± 89.059 0.563480827135137 0.11851 0.45449 –
L-glutamine – – 8.8609 ± 3.7115 11.28 ± 7.2898 0.785540780141844 0.11645 0.42688 –
L-threonine – – 6.5654 ± 3.2932 7.5102 ± 3.5181 0.874197757716173 0.10599 0.41219 –
N-acetylneuraminic acid – – 0.31266 ± 0.19452 0.44205 ± 0.5918 0.707295554801493 0.10599 0.41219 –
parabanic acid – – 1.0337 ± 0.77281 1.6321 ± 2.2193 0.633355799277005 0.10485 0.43173 –
D-turanose – – 0.20914 ± 0.1477 0.17504 ± 0.09622 1.1948126142596 0.093989 0.39874 –
taurine – – 0.42753 ± 0.19055 0.40801 ± 0.25967 1.04784196465773 0.072326 0.33753 –
2-phosphoglyceric acid – – 2.2489 ± 1.1021 2.9713 ± 1.7826 0.756874095513748 0.066584 0.33292 –
cholesta-3,5-dien-7-one – – 0.49462 ± 0.23804 0.43776 ± 0.15984 1.12988852339181 0.051355 0.26628 –
inositol – – 0.17334 ± 0.10512 0.22076 ± 0.15748 0.785196593585794 0.047971 0.26628 –
gluconic acid lactone – V 0.33681 ± 0.27565 0.52309 ± 0.499 0.643885373453899 0.038092 0.2424 –
hexadecanol – – 0.35049 ± 0.18497 0.4707 ± 0.55204 0.744614404079031 0.037833 0.26483 –
citrulline – – 0.6485 ± 0.50829 0.78608 ± 0.4787 0.824979645837574 0.034879 0.2424 –
α-tocopherol – – 5.9955 ± 2.8545 7.8236 ± 3.9278 0.766335190960683 0.031829 0.24145 –
L-proline – – 56.388 ± 23.616 72.431 ± 35.646 0.778506440612445 0.027879 0.24145 –
phosphoryethanolamine – – 0.50995 ± 0.24888 0.63338 ± 0.31128 0.80512488553475 0.022801 0.21281 –
indol-3-acetic acid – – 0.43824 ± 0.26038 0.61811 ± 0.47103 0.70900001617835 0.017905 0.17905 –
L-valine – – 42.645 ± 15.846 55.047 ± 29.244 0.774701618616818 0.017197 0.20063 –
allyl laurate – V 0.16995 ± 0.03841 0.21582 ± 0.10258 0.787461773700306 0.011757 0.14963 –
γ-tocopherol – – 0.28104 ± 0.11558 0.40574 ± 0.28152 0.69266032434564 0.0097645 0.12427 –
L-glycine – – 53.529 ± 41.399 67.121 ± 39.885 0.797500037246167 0.0088345 0.12368 –
ketoleucine – – 0.42639 ± 0.26632 0.58974 ± 0.43089 0.723013531386713 0.0036184 0.070773 –
β-hydroxybutyric acid – – 2.1996 ± 2.0896 3.8785 ± 3.8139 0.567126466417429 0.002942 0.068648 –
glycolic acid – V 0.44052 ± 0.38849 0.78842 ± 0.56528 0.5587377286218 0.00072096 0.020187 –
L-isoleucine – V 14.606 ± 10.526 23.197 ± 17.309 0.629650385825753 0.00016592 0.0058073 –
benzaldehyde – V 1.6015 ± 0.66405 0.9599 ± 0.77073 1.66840295864153 0.00000942 0.00065959 –
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
octadecanoic acid, propyl ester – – – – – – –
oxalic acid – – – – – – –
L-alanine – – – – – – –
L-serine – – – – – – –
1,5-anhydrosorbitol – – – – – – –
oleic acid – – – – – – –
glycerol-3-phosphate – – – – – – –
D-mannose – – – – – – –
hydrogene sulfide – – – – – – –
myristic acid – – – – – – –
lauric acid – – – – – – –
D-glucose – – – – – – –
octadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester – – – – – – –
phosphoric acid – – – – – – –
L-phenylalanine – – – – – – –
uric acid – – – – – – –
L-Alpha-aminobutyric acid – – – – – – –
formic acid – – – – – – –
2-keto-3-methylpentanoic acid – – – – – – –
phosphoric acid, monomethyl ester – – – – – – –
2-deoxy-erythro-pentonic acid – – – – – – –
erythrose, O-methyloxime – – – – – – –
L-threonic acid – – – – – – –
docosahexaenoic acid – – – – – – –
eicosapentaenoic acid – – – – – – –
lactic acid – – – – – – –
L-fucose – – – – – – –
palmitic acid – – – – – – –
ethanolamine – – – – – – –
stearic acid – – – – – – –
2,3-dihydroxybutanoic acid – – – – – – –
D-Erythrose – – – – – – –
arsenous acid – – – – – – –
pseudo uridine – – – – – – –
D-talofuranose – – – – – – –
octanoic acid – – – – – – –
arachidic acid – – – – – – –
heptadecanoic acid – – – – – – –
benzoic acid – – – – – – –
α-linolenic acid – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
ribitol – – – – – – –
glutamic acid – – – – – – –
α-hydroxybutyric acid – – – – – – –
palmitelaidic acid – – – – – – –
cholesta-4,6-dien-3-ol – – – – – – –
octadecanol – – – – – – –
cholesterol – – – – – – –
hydroxylamine – – – – – – –
arachidonic acid – – – – – – –
carbodiimide – – – – – – –
ethyl iso-allocholate – – – – – – –
L-tyrosine – – – – – – –
L-aspartic acid – – – – – – –
L-cysteine – – – – – – –
ornithine – – – – – – –
myristate – – – – – – –
gluconic acid – – – – – – –
urea – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
myo-inositol – – – – – – –
3-hydroxyphenylpropionic acid – – – – – – –
dihydrouracil – – – – – – –
cadaverine – – – – – – –
linoleic acid – – – – – – –
pregn-4-ene-3,11,20-trione – – – – – – –
citric acid – – – – – – –
N-acetyl-L-lysine – – – – – – –
L-asparagine – – – – – – –
fumaric acid – – – – – – –
D-gluconic acid – – – – – – –
phenylacetic acid – – – – – – –
succinic acid – – – – – – –
butane-2,3-diol – – – – – – –
glycerol – – – – – – –
γ-aminobutyric acid – – – – – – –
ethylamine – – – – – – –
3-hydroxypyruvic acid – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
pipecolinic acid – – – – – – –
L-glutamine – – – – – – –
L-threonine – – – – – – –
N-acetylneuraminic acid – – – – – – –
parabanic acid – – – – – – –
D-turanose – – – – – – –
taurine – – – – – – –
2-phosphoglyceric acid – – – – – – –
cholesta-3,5-dien-7-one – – – – – – –
inositol – – – – – – –
gluconic acid lactone – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
hexadecanol – – – – – – –
citrulline – – – – – – –
α-tocopherol – – – – – – –
L-proline – – – – – – –
phosphoryethanolamine – – – – – – –
indol-3-acetic acid – – – – – – –
L-valine – – – – – – –
allyl laurate – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
γ-tocopherol – – – – – – –
L-glycine – – – – – – –
ketoleucine – – – – – – –
β-hydroxybutyric acid – – – – – – –
glycolic acid – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
L-isoleucine – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
benzaldehyde – V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –

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