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Analytical methods
Comparative study #1
Chromatography LC
Ion source –
Positive/Negative mode –
Mass analyzer QTRAP
Identification level MS/MS

Sample information
Comparative study #1
Country Poland
Specimen serum
Marker function diagnosis
Participants(Case) Cancer type adenocarcinoma, squamous cell carcinoma
StageI, II, III
Number90
Gender (M,F)58, 32
Mean age (range) (M,F)64 (48-86)
Smoking statuscurrent, non-smoker, unknown
Participants(Control) Type healthy
Number63
Gender (M,F)41, 22
Mean age (range) (M,F)62 (43-78)
Smoking statussmoker, non-smoker, unknown

Data processing and metabolite identification
Data processing software –
Database search –

Statistical analysis
Differential analysis method t-test, Welch’s t-test or the Mann-Whitney U test, one-way ANOVA
Classification method ROC curve analysis (Monte-Carlo cross validation), discriminant function analysis
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
α-aminoadipic acid – 0.86±0.48 ?M 0.88±0.33 ?M 0.98 0.26 – –
sarcosine – 1.26±0.64 ?M 1.25±0.52 ?M 1.01 0.88 – –
arginine – 106.5±32.7 ?M 94.11±23.52 ?M 1.13 5.80e-03 – –
threonine – 106.65±30.11 ?M 106.1±28.4 ?M 1.01 0.68 – –
taurine – 108.89±43.22 ?M 113.71±47.39 ?M 0.96 0.55 – –
leucine – 124.38±35.64 ?M 117.82±26.8 ?M 1.06 0.43 – –
serine V 142.71±39.77 ?M 126.18±32.19 ?M 1.13 7.10e-03 – –
proline – 161.39±50.88 ?M 183.31±65.84 ?M 0.88 0.03 – –
aspartic acid V 19.23±9.5 ?M 12.64±6.01 ?M 1.52 1.00e-04 – –
lysine V 196.48±55.51 ?M 190.67±46.22 ?M 1.03 0.48 – –
β-aminoisobutyric acid – 2.11±0.95 ?M 2.19±1.19 ?M 0.96 0.61 – –
methionine – 21.52±5.7 ?M 22.74±4.98 ?M 0.95 0.15 – –
β-alanine V 22.61±10.27 ?M 15.89±9.1 ?M 1.42 1.00e-04 – –
α-amino-n-butyric acid – 23.25±8.94 ?M 23.43±7.69 ?M 0.99 0.84 – –
valine V 233.43±55.25 ?M 226.97±48.97 ?M 1.03 0.76 – –
citrulline V 26.13±10.23 ?M 28.1±8.25 ?M 0.93 0.02 – –
glycine – 291.73±94.86 ?M 275±89.74 ?M 1.06 0.27 – –
3-methylhistidine – 3.76±2.08 ?M 3.44±1.23 ?M 1.09 0.87 – –
tryptophan V 42.43±13 ?M 45.51±9.94 ?M 0.93 0.10 – –
alanine V 424.82±101.12 ?M 473.15±133.12 ?M 0.90 0.02 – –
asparagine V 49.26±11.31 ?M 46.1±8.85 ?M 1.07 0.06 – –
tyrosine – 49.37±16.47 ?M 47.31±13.46 ?M 1.04 0.43 – –
glutamine V 502.11±103.48 ?M 489.72±98.95 ?M 1.03 0.46 – –
phenylalanine V 62.5±18.5 ?M 56.39±10.03 ?M 1.11 9.40e-03 – –
isoleucine V 65.77±19.8 ?M 66.11±15.1 ?M 0.99 0.40 – –
histidine V 67.28±19.93 ?M 66.45±14.02 ?M 1.01 0.96 – –
1-methylhistidine – 7±5.85 ?M 8.19±7.61 ?M 0.85 0.76 – –
glutamic acid – 80.81±36.92 ?M 72.48±40.75 ?M 1.11 0.08 – –
ornithine V 86.97±31.39 ?M 91.33±28.19 ?M 0.95 0.24 – –
ethanolamine – 9.69±2.29 ?M 9.85±2.29 ?M 0.98 0.86 – –
hydroxyproline – 9.79±4.23 ?M 11.91±7.61 ?M 0.82 0.38 – –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
α-aminoadipic acid – – 0.554 – – –
sarcosine – – 0.507 – – –
arginine – – 0.631 – – –
threonine – – 0.52 – – –
taurine – – 0.528 – – –
leucine – – 0.538 – – –
serine V – 0.629 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+glutamine+lysine+serine=58.7 –
proline – – 0.602 – – –
aspartic acid V – 0.723 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8 –
lysine V – 0.525 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+glutamine+lysine+serine=58.7 –
β-aminoisobutyric acid – – 0.525 – – –
methionine – – 0.568 – – –
β-alanine V – 0.681 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8 –
α-amino-n-butyric acid – – 0.51 – – –
valine V – 0.515 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4 –
citrulline V – 0.611 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8 –
glycine – – 0.552 – – –
3-methylhistidine – – 0.508 – – –
tryptophan V – 0.572 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4 –
alanine V – 0.62 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4 alanine+histidine+ornithine+glutamine+lysine+serine=58.7 –
asparagine V – 0.592 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8 –
tyrosine – – 0.538 – – –
glutamine V – 0.537 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+glutamine+lysine+serine=58.7 –
phenylalanine V – 0.596 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8 –
isoleucine V – 0.54 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4 –
histidine V – 0.502 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4 alanine+histidine+ornithine+glutamine+lysine+serine=58.7 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8 –
1-methylhistidine – – 0.515 – – –
glutamic acid – – 0.584 – – –
ornithine V – 0.556 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4 alanine+histidine+ornithine+glutamine+lysine+serine=58.7 –
ethanolamine – – 0.509 – – –
hydroxyproline – – 0.542 – – –

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