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Analytical methods

Comparative study #1
Chromatography LC
Ion source ESI
Positive/Negative mode positive
Mass analyzer Q-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
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

Statistical analysis

Differential analysis method t-test
Classification method ROC curve analysis (Monte-Carlo cross validation)
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
carnitine V 1.12 2.49e-03 0.02
leucine V 0.90 6.12e-03 0.04
histidine V 0.90 1.27e-03 0.01
tyrosine 0.89 2.66e-03 0.02
tyrosine 0.88 2.20e-04 3.18e-03
tyrosine V 0.87 7.00e-05 1.30e-03
tyrosine 0.85 6.30e-04 6.68e-03
methionine 0.84 4.27e-03 0.03
methionine V 0.83 1.21e-03 0.01
methionine 0.82 7.90e-04 7.94e-03
malic acid V 0.81 4.90e-04 5.65e-03
5-oxo-l-proline V 0.79 3.50e-04 4.54e-03
5-oxo-l-proline 0.78 1.26e-03 0.01
tyrosine 0.78 1.26e-03 0.01
propionylcarnitine V 0.77 2.21e-03 0.02
thiomorpholine 3-carboxylate V 0.72 4.50e-04 5.53e-03
valerylcarnitine V 0.66 5.00e-05 1.03e-03
alpha-N-phenylacetyl-L-glutamine V 0.58 1.10e-03 0.01
1-amino-propan-2-ol V 0.57 4.00e-05 8.70e-04
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
carnitine V 0.656 (0.511–0.776) 0.52 0.76
leucine V 0.628 (0.494–0.765) 0.65 0.6
histidine V 0.687 (0.549–0.813) 0.56 0.68
tyrosine
tyrosine
tyrosine V 0.681 (0.545–0.799) 0.58 0.72
tyrosine
methionine
methionine V 0.685 (0.541–0.795) 0.6 0.68
methionine
malic acid V 0.717 (0.599–0.843) 0.71 0.64
5-oxo-l-proline V 0.705 (0.560–0.813) 0.63 0.72
5-oxo-l-proline
tyrosine
propionylcarnitine V 0.727 (0.598–0.837) 0.67 0.72
thiomorpholine 3-carboxylate V 0.734 (0.588–0.853) 0.75 0.68
valerylcarnitine V 0.754 (0.616–0.865) 0.71 0.68
alpha-N-phenylacetyl-L-glutamine V 0.731 (0.608–0.835) 0.56 0.8
1-amino-propan-2-ol V 0.799 (0.686–0.892) 0.71 0.76

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