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Analytical methods

Comparative study #1
Chromatography LC
Ion source ESI
Positive/Negative mode positive
Mass analyzer Quadrupole- Orbitrap
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
Number50
Gender (M,F)28, 22
Mean age (range) (M,F)65 (53-86)
Smoking status
Participants(Control) Type healthy
Number25.0
Gender (M,F)14, 11
Mean age (range) (M,F)64 (50-78)
Smoking status

Data processing and metabolite identification

Data processing software MZmine 2.19 software
Database search HMDB, mzCloud

Statistics and concentration information

Differential analysis method t-test
Classification method ROC curve analysis (Monte-Carlo cross validation)
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
leucine V 0.9 0.00612 0.03867
methionine 0.84 0.00427 0.02859
tyrosine 0.89 0.00266 0.01838
carnitine V 1.12 0.00249 0.01772
propionylcarnitine V 0.77 0.00221 0.01652
histidine V 0.9 0.00127 0.01002
5-oxo-l-proline 0.78 0.00126 0.01002
tyrosine 0.78 0.00126 0.01002
methionine V 0.83 0.00121 0.01002
alpha-N-phenylacetyl-L-glutamine V 0.58 0.0011 0.01002
methionine 0.82 0.00079 0.00794
tyrosine 0.85 0.00063 0.00668
malic acid V 0.81 0.00049 0.00565
thiomorpholine 3-carboxylate V 0.72 0.00045 0.00553
5-oxo-l-proline V 0.79 0.00035 0.00454
tyrosine 0.88 0.00022 0.00318
tyrosine V 0.87 0.00007 0.0013
valerylcarnitine V 0.66 0.00005 0.00103
1-amino-propan-2-ol V 0.57 0.00004 0.00087
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
leucine V 0.628 (0.494–0.765) 0.65 0.6
methionine
tyrosine
carnitine V 0.656 (0.511–0.776) 0.52 0.76
propionylcarnitine V 0.727 (0.598–0.837) 0.67 0.72
histidine V 0.687 (0.549–0.813) 0.56 0.68
5-oxo-l-proline
tyrosine
methionine V 0.685 (0.541–0.795) 0.6 0.68
alpha-N-phenylacetyl-L-glutamine V 0.731 (0.608–0.835) 0.56 0.8
methionine
tyrosine
malic acid V 0.717 (0.599–0.843) 0.71 0.64
thiomorpholine 3-carboxylate V 0.734 (0.588–0.853) 0.75 0.68
5-oxo-l-proline V 0.705 (0.560–0.813) 0.63 0.72
tyrosine
tyrosine V 0.681 (0.545–0.799) 0.58 0.72
valerylcarnitine V 0.754 (0.616–0.865) 0.71 0.68
1-amino-propan-2-ol V 0.799 (0.686–0.892) 0.71 0.76

Paper graphical summary