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Citation Information


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
Number63.0
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

Statistics and concentration information

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

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
aspartic acid V 19.23±9.5 ?M 12.64±6.01 ?M 1.52 <0.0001
histidine V 67.28±19.93 ?M 66.45±14.02 ?M 1.01 0.9616
sarcosine 1.26±0.64 ?M 1.25±0.52 ?M 1.01 0.8836
3-methylhistidine 3.76±2.08 ?M 3.44±1.23 ?M 1.09 0.8733
ethanolamine 9.69±2.29 ?M 9.85±2.29 ?M 0.98 0.8573
α-amino-n-butyric acid 23.25±8.94 ?M 23.43±7.69 ?M 0.99 0.8355
valine V 233.43±55.25 ?M 226.97±48.97 ?M 1.03 0.7597
1-methylhistidine 7±5.85 ?M 8.19±7.61 ?M 0.85 0.7583
threonine 106.65±30.11 ?M 106.1±28.4 ?M 1.01 0.6753
β-aminoisobutyric acid 2.11±0.95 ?M 2.19±1.19 ?M 0.96 0.6076
taurine 108.89±43.22 ?M 113.71±47.39 ?M 0.96 0.5518
lysine V 196.48±55.51 ?M 190.67±46.22 ?M 1.03 0.4828
glutamine V 502.11±103.48 ?M 489.72±98.95 ?M 1.03 0.4594
tyrosine 49.37±16.47 ?M 47.31±13.46 ?M 1.04 0.4287
leucine 124.38±35.64 ?M 117.82±26.8 ?M 1.06 0.4265
isoleucine V 65.77±19.8 ?M 66.11±15.1 ?M 0.99 0.397
hydroxyproline 9.79±4.23 ?M 11.91±7.61 ?M 0.82 0.3776
glycine 291.73±94.86 ?M 275±89.74 ?M 1.06 0.2709
α-aminoadipic acid 0.86±0.48 ?M 0.88±0.33 ?M 0.98 0.2559
ornithine V 86.97±31.39 ?M 91.33±28.19 ?M 0.95 0.2385
methionine 21.52±5.7 ?M 22.74±4.98 ?M 0.95 0.1535
tryptophan V 42.43±13 ?M 45.51±9.94 ?M 0.93 0.0983
glutamic acid 80.81±36.92 ?M 72.48±40.75 ?M 1.11 0.0761
asparagine V 49.26±11.31 ?M 46.1±8.85 ?M 1.07 0.0649
proline 161.39±50.88 ?M 183.31±65.84 ?M 0.88 0.0329
citrulline V 26.13±10.23 ?M 28.1±8.25 ?M 0.93 0.0192
alanine V 424.82±101.12 ?M 473.15±133.12 ?M 0.9 0.0166
phenylalanine V 62.5±18.5 ?M 56.39±10.03 ?M 1.11 0.0094
serine V 142.71±39.77 ?M 126.18±32.19 ?M 1.13 0.0071
arginine 106.5±32.7 ?M 94.11±23.52 ?M 1.13 0.0058
β-alanine V 22.61±10.27 ?M 15.89±9.1 ?M 1.42 0.0001
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
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
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
sarcosine 0.507
3-methylhistidine 0.508
ethanolamine 0.509
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
1-methylhistidine 0.515
threonine 0.52
β-aminoisobutyric acid 0.525
taurine 0.528
lysine V 0.525 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+glutamine+lysine+serine=58.7
glutamine V 0.537 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+glutamine+lysine+serine=58.7
tyrosine 0.538
leucine 0.538
isoleucine V 0.54 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4
hydroxyproline 0.542
glycine 0.552
α-aminoadipic acid 0.554
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
methionine 0.568
tryptophan V 0.572 alanine+histidine+ornithine+isoleucine+tryptophan+valine=84.4 alanine+histidine+ornithine+isoleucine+tryptophan+valine=52.4
glutamic acid 0.584
asparagine V 0.592 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8
proline 0.602
citrulline V 0.611 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8
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
phenylalanine V 0.596 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=82.2 β-alanine+histidine+citrulline+asparagine+phenylalanine+aspartic acid=69.8
serine V 0.629 alanine+histidine+ornithine+glutamine+lysine+serine=82.2 alanine+histidine+ornithine+glutamine+lysine+serine=58.7
arginine 0.631
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

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