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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
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

Statistical analysis
Differential analysis method two-sample T test, U Mann-Whitney test, Benjamini-Hochberg approach
Classification method ROC curve
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
D-gluconic acid – 0.093606 ± 0.039298 0.089903 ± 0.045331 1.04 0.15 0.46 –
myristic acid – 0.11147 ± 0.051075 0.11417 ± 0.054058 0.98 0.76 0.85 –
allyl laurate V 0.16995 ± 0.03841 0.21582 ± 0.10258 0.79 0.01 0.15 –
inositol – 0.17334 ± 0.10512 0.22076 ± 0.15748 0.79 0.05 0.27 –
gluconic acid – 0.19286 ± 0.12173 0.25519 ± 0.23889 0.76 0.25 0.59 –
D-turanose – 0.20914 ± 0.1477 0.17504 ± 0.09622 1.19 0.09 0.40 –
octadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester – 0.24677 ± 0.12359 0.23489 ± 0.089984 1.05 0.72 0.85 –
L-threonic acid – 0.27756 ± 0.13879 0.29536 ± 0.20327 0.94 0.58 0.75 –
γ-tocopherol – 0.28104 ± 0.11558 0.40574 ± 0.28152 0.69 9.76e-03 0.12 –
fumaric acid – 0.30476 ± 0.18536 0.3389 ± 0.2455 0.90 0.16 0.47 –
N-acetylneuraminic acid – 0.31266 ± 0.19452 0.44205 ± 0.5918 0.71 0.11 0.41 –
gluconic acid lactone V 0.33681 ± 0.27565 0.52309 ± 0.499 0.64 0.04 0.24 –
hexadecanol – 0.35049 ± 0.18497 0.4707 ± 0.55204 0.74 0.04 0.26 –
ethyl iso-allocholate – 0.40573 ± 0.22174 0.4969 ± 0.34458 0.82 0.33 0.69 –
D-talofuranose – 0.41546 ± 0.30859 0.45986 ± 0.40101 0.90 0.50 0.76 –
ketoleucine – 0.42639 ± 0.26632 0.58974 ± 0.43089 0.72 3.62e-03 0.07 –
taurine – 0.42753 ± 0.19055 0.40801 ± 0.25967 1.05 0.07 0.34 –
indol-3-acetic acid – 0.43824 ± 0.26038 0.61811 ± 0.47103 0.71 0.02 0.18 –
glycolic acid V 0.44052 ± 0.38849 0.78842 ± 0.56528 0.56 7.21e-04 0.02 –
α-linolenic acid V 0.44304 ± 0.48158 0.56977 ± 0.70563 0.78 0.42 0.69 –
L-asparagine – 0.45388 ± 0.46352 0.5809 ± 0.48931 0.78 0.16 0.47 –
cholesta-3,5-dien-7-one – 0.49462 ± 0.23804 0.43776 ± 0.15984 1.13 0.05 0.27 –
phosphoryethanolamine – 0.50995 ± 0.24888 0.63338 ± 0.31128 0.81 0.02 0.21 –
3-hydroxypyruvic acid V 0.53299 ± 0.56089 0.35277 ± 0.34446 1.51 0.12 0.43 –
L-cysteine – 0.54811 ± 0.28307 0.77687 ± 0.89885 0.71 0.31 0.65 –
pseudo uridine – 0.58723 ± 0.35835 0.62956 ± 0.34589 0.93 0.50 0.76 –
citrulline – 0.6485 ± 0.50829 0.78608 ± 0.4787 0.82 0.03 0.24 –
myristate – 0.69566 ± 0.45751 0.89545 ± 1.0872 0.78 0.29 0.63 –
benzoic acid – 0.70968 ± 1.9495 0.71993 ± 1.1979 0.99 0.44 0.69 –
octadecanol – 0.71063 ± 0.27 0.84132 ± 0.66295 0.84 0.36 0.67 –
formic acid – 0.71745 ± 0.47897 0.78942 ± 0.52681 0.91 0.64 0.78 –
eicosapentaenoic acid – 0.73605 ± 1.0848 0.69884 ± 0.66637 1.05 0.56 0.74 –
pregn-4-ene-3,11,20-trione – 0.74349 ± 0.6575 1.3534 ± 3.6854 0.55 0.18 0.50 –
2,3-dihydroxybutanoic acid – 0.85191 ± 0.29106 0.93478 ± 0.60297 0.91 0.52 0.74 –
L-alpha-aminobutyric acid – 0.89256 ± 0.2562 0.89347 ± 0.36794 1.00 0.67 0.79 –
arachidic acid – 0.93076 ± 0.34941 1.042 ± 0.55174 0.89 0.47 0.71 –
lauric acid – 0.9694 ± 0.53461 0.97646 ± 0.6661 0.99 0.76 0.87 –
3-hydroxyphenylpropionic acid – 0.98054 ± 1.1013 1.4376 ± 1.5675 0.68 0.21 0.52 –
parabanic acid – 1.0337 ± 0.77281 1.6321 ± 2.2193 0.63 0.10 0.43 –
phenylacetic acid – 1.1384 ± 0.90942 1.609 ± 1.9907 0.71 0.15 0.49 –
cholesta-4,6-dien-3-ol – 1.1694 ± 0.8889 1.7972 ± 5.6779 0.65 0.39 0.68 –
butane-2,3-diol – 1.179 ± 1.1028 1.5672 ± 1.6905 0.75 0.14 0.45 –
docosahexaenoic acid – 1.1822 ± 1.6287 1.1189 ± 0.87031 1.06 0.58 0.77 –
L-aspartic acid – 1.2278 ± 0.77025 1.0937 ± 0.78496 1.12 0.32 0.69 –
heptadecanoic acid – 1.2438 ± 0.6796 1.2944 ± 0.57039 0.96 0.44 0.69 –
octadecanoic acid, propyl ester – 1.2669 ± 0.57273 1.2881 ± 0.77338 0.98 0.99 0.99 –
glycerol-3-phosphate – 1.4266 ± 0.6999 1.4702 ± 1.2486 0.97 0.78 0.85 –
glutamic acid – 1.5425 ± 1.0398 1.5055 ± 1.5135 1.02 0.40 0.68 –
benzaldehyde V 1.6015 ± 0.66405 0.9599 ± 0.77073 1.67 9.42e-06 6.60e-04 –
phosphoric acid, monomethyl ester – 1.7226 ± 1.7763 1.7938 ± 1.4086 0.96 0.61 0.80 –
glycerol – 10.698 ± 5.9459 13.681 ± 8.0682 0.78 0.14 0.45 –
ribitol – 11.481 ± 5.4321 13.066 ± 7.6992 0.88 0.42 0.69 –
L-serine – 11.528 ± 4.8431 12.326 ± 6.5947 0.94 0.81 0.85 –
1,5-anhydrosorbitol – 11.743 ± 7.108 11.998 ± 8.638 0.98 0.80 0.85 –
L-alanine – 112.14 ± 45.496 119.19 ± 67.485 0.94 0.85 0.88 –
linoleic acid – 12.631 ± 4.624 14.513 ± 6.8175 0.87 0.19 0.51 –
hydrogene sulfide – 135.24 ± 109.11 177.52 ± 242.58 0.76 0.76 0.87 –
L-isoleucine V 14.606 ± 10.526 23.197 ± 17.309 0.63 1.66e-04 5.81e-03 –
ornithine – 14.939 ± 7.7875 17.369 ± 10.619 0.86 0.31 0.65 –
oxalic acid – 178.94 ± 87.797 193.22 ± 163.01 0.93 0.95 0.95 –
γ-aminobutyric acid – 19.623 ± 9.3508 23.651 ± 11.954 0.83 0.13 0.45 –
2-keto-3-methylpentanoic acid – 2.0003 ± 1.0415 2.1392 ± 1.4664 0.94 0.63 0.78 –
ethylamine – 2.1395 ± 0.68325 2.6158 ± 1.9932 0.82 0.13 0.45 –
β-hydroxybutyric acid – 2.1996 ± 2.0896 3.8785 ± 3.8139 0.57 2.94e-03 0.07 –
palmitelaidic acid – 2.2284 ± 1.4919 2.9179 ± 5.7876 0.76 0.39 0.68 –
2-phosphoglyceric acid – 2.2489 ± 1.1021 2.9713 ± 1.7826 0.76 0.07 0.33 –
arachidonic acid – 2.263 ± 2.5874 2.2252 ± 2.1857 1.02 0.34 0.65 –
cadaverine – 2.3988 ± 1.8976 3.4773 ± 3.7539 0.69 0.19 0.52 –
succinic acid – 2.6072 ± 2.5057 3.2949 ± 3.15 0.79 0.14 0.46 –
arsenous acid – 2.7499 ± 2.8011 2.9498 ± 2.6372 0.93 0.50 0.74 –
hydroxylamine – 2.7677 ± 1.0417 3.467 ± 4.2689 0.80 0.35 0.66 –
palmitic acid – 2.9461 ± 1.3686 3.1191 ± 1.846 0.94 0.54 0.74 –
pipecolinic acid – 28.258 ± 27.926 50.149 ± 89.059 0.56 0.12 0.45 –
D-Erythrose – 3.4437 ± 1.6261 3.802 ± 2.1422 0.91 0.52 0.74 –
dihydrouracil – 3.7831 ± 2.8928 5.8847 ± 7.2572 0.64 0.19 0.52 –
oleic acid – 3.8226 ± 2.6189 4.8695 ± 5.9457 0.79 0.79 0.85 –
erythrose, O-methyloxime – 30.264 ± 13.462 34.099 ± 19.556 0.89 0.59 0.75 –
cholesterol – 365.71 ± 139.16 400.39 ± 186.85 0.91 0.36 0.69 –
lactic acid – 398.04 ± 274.04 371.49 ± 339.18 1.07 0.56 0.74 –
L-fucose – 4.8068 ± 2.2044 5.7134 ± 4.1916 0.84 0.55 0.77 –
D-glucose – 400.5 ± 198.36 413.3 ± 220.6 0.97 0.75 0.85 –
L-valine – 42.645 ± 15.846 55.047 ± 29.244 0.77 0.02 0.20 –
phosphoric acid – 434.61 ± 187.6 479.37 ± 308.42 0.91 0.72 0.85 –
ethanolamine – 4971.8 ± 1409.7 4627.3 ± 1790 1.07 0.53 0.74 –
D-mannose – 5.0944 ± 3.0151 5.6794 ± 4.2151 0.90 0.78 0.85 –
N-acetyl-L-lysine – 5.1715 ± 2.4718 6.3036 ± 3.5657 0.82 0.17 0.51 –
α-hydroxybutyric acid – 5.4432 ± 1.9203 8.5115 ± 8.1791 0.64 0.40 0.68 –
2-deoxy-erythro-pentonic acid – 5.9952 ± 3.0547 6.5688 ± 3.8418 0.91 0.61 0.76 –
α-tocopherol – 5.9955 ± 2.8545 7.8236 ± 3.9278 0.77 0.03 0.24 –
L-glycine – 53.529 ± 41.399 67.121 ± 39.885 0.80 8.83e-03 0.12 –
L-proline – 56.388 ± 23.616 72.431 ± 35.646 0.78 0.03 0.24 –
octanoic acid – 560.9 ± 207.11 609.3 ± 256.11 0.92 0.48 0.76 –
urea V 574.66 ± 560.22 486.81 ± 397.39 1.18 0.24 0.58 –
L-phenylalanine – 6.3446 ± 2.6528 7.1747 ± 4.454 0.88 0.70 0.82 –
L-threonine – 6.5654 ± 3.2932 7.5102 ± 3.5181 0.87 0.11 0.41 –
citric acid – 7.475 ± 3.8499 9.7114 ± 6.9109 0.77 0.18 0.51 –
carbodiimide – 792.53 ± 452.25 928.08 ± 594.15 0.85 0.34 0.65 –
L-glutamine – 8.8609 ± 3.7115 11.28 ± 7.2898 0.79 0.12 0.43 –
stearic acid – 82.832 ± 31.72 92.816 ± 64.789 0.89 0.53 0.74 –
myo-inositol – 9.0947 ± 6.3865 10.548 ± 6.0754 0.86 0.21 0.52 –
uric acid – 9.4724 ± 4.6332 11.51 ± 8.243 0.82 0.67 0.84 –
L-tyrosine – 9.632 ± 4.0878 11.79 ± 7.3324 0.82 0.32 0.65 –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
D-gluconic acid – – – – – –
myristic acid – – – – – –
allyl laurate V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
inositol – – – – – –
gluconic acid – – – – – –
D-turanose – – – – – –
octadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester – – – – – –
L-threonic acid – – – – – –
γ-tocopherol – – – – – –
fumaric acid – – – – – –
N-acetylneuraminic acid – – – – – –
gluconic acid lactone V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
hexadecanol – – – – – –
ethyl iso-allocholate – – – – – –
D-talofuranose – – – – – –
ketoleucine – – – – – –
taurine – – – – – –
indol-3-acetic acid – – – – – –
glycolic acid V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
α-linolenic acid V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
L-asparagine – – – – – –
cholesta-3,5-dien-7-one – – – – – –
phosphoryethanolamine – – – – – –
3-hydroxypyruvic acid V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
L-cysteine – – – – – –
pseudo uridine – – – – – –
citrulline – – – – – –
myristate – – – – – –
benzoic acid – – – – – –
octadecanol – – – – – –
formic acid – – – – – –
eicosapentaenoic acid – – – – – –
pregn-4-ene-3,11,20-trione – – – – – –
2,3-dihydroxybutanoic acid – – – – – –
L-alpha-aminobutyric acid – – – – – –
arachidic acid – – – – – –
lauric acid – – – – – –
3-hydroxyphenylpropionic acid – – – – – –
parabanic acid – – – – – –
phenylacetic acid – – – – – –
cholesta-4,6-dien-3-ol – – – – – –
butane-2,3-diol – – – – – –
docosahexaenoic acid – – – – – –
L-aspartic acid – – – – – –
heptadecanoic acid – – – – – –
octadecanoic acid, propyl ester – – – – – –
glycerol-3-phosphate – – – – – –
glutamic acid – – – – – –
benzaldehyde V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
phosphoric acid, monomethyl ester – – – – – –
glycerol – – – – – –
ribitol – – – – – –
L-serine – – – – – –
1,5-anhydrosorbitol – – – – – –
L-alanine – – – – – –
linoleic acid – – – – – –
hydrogene sulfide – – – – – –
L-isoleucine V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
ornithine – – – – – –
oxalic acid – – – – – –
γ-aminobutyric acid – – – – – –
2-keto-3-methylpentanoic acid – – – – – –
ethylamine – – – – – –
β-hydroxybutyric acid – – – – – –
palmitelaidic acid – – – – – –
2-phosphoglyceric acid – – – – – –
arachidonic acid – – – – – –
cadaverine – – – – – –
succinic acid – – – – – –
arsenous acid – – – – – –
hydroxylamine – – – – – –
palmitic acid – – – – – –
pipecolinic acid – – – – – –
D-Erythrose – – – – – –
dihydrouracil – – – – – –
oleic acid – – – – – –
erythrose, O-methyloxime – – – – – –
cholesterol – – – – – –
lactic acid – – – – – –
L-fucose – – – – – –
D-glucose – – – – – –
L-valine – – – – – –
phosphoric acid – – – – – –
ethanolamine – – – – – –
D-mannose – – – – – –
N-acetyl-L-lysine – – – – – –
α-hydroxybutyric acid – – – – – –
2-deoxy-erythro-pentonic acid – – – – – –
α-tocopherol – – – – – –
L-glycine – – – – – –
L-proline – – – – – –
octanoic acid – – – – – –
urea V – – combination of nine metabolites: 100 combination of nine metabolites: 86 –
L-phenylalanine – – – – – –
L-threonine – – – – – –
citric acid – – – – – –
carbodiimide – – – – – –
L-glutamine – – – – – –
stearic acid – – – – – –
myo-inositol – – – – – –
uric acid – – – – – –
L-tyrosine – – – – – –

Paper graphical summary