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Analytical methods

Comparative study #1 #2
Chromatography GC LC
Ion source EI ESI
Positive/Negative mode
Mass analyzer Q-TOF
Identification level MS/MS

Sample information

Comparative study #1 #2
Country China China
Specimen plasma plasma
Marker function diagnosis diagnosis
Participants(Case) Cancer type adenocarcinoma adenocarcinoma
StageII
Number3131
Gender (M,F)15, 1615, 16
Mean age (range) (M,F)median: 63 (40-81)median: 63 (40-81)
Smoking statussmoker, non-smokersmoker, non-smoker
Participants(Control) Type healthy healthy
Number2828
Gender (M,F)20, 820, 8
Mean age (range) (M,F)median: 37 (29-50)median: 37 (29-50)
Smoking statussmoker, non-smokersmoker, non-smoker

Data processing and metabolite identification

Data processing software MassHunter, Mass Profiler Professional software (Agilent)
Database search NIST 08, HMDB, METLIN, LIPID MAPS

Statistical analysis

Differential analysis method Mann–Whitney–Wilcoxon test, OPLS-DA
Classification method ROC curve 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
5-hydroxytryptophan 0.37 7.72e-03 1.19
amylose 709.18 4.09e-11 1.34
bilirubin 290.02 3.15e-10 1.23
maltitol 61.82 4.35e-09 1.25
N-palmitoleoyl ethanolamide 19.03 5.14e-09 1.03
oleic acid 15.67 2.45e-10 1.28
linoleic acid 7.46 4.41e-10 1.25
ubiquinone 5.62 1.15e-09 1.29
ubiquinol 5.54 1.53e-09 1.23
palmitic acid 4.26 1.79e-08 1.16
glutamine 0.44 6.52e-03 1.40
alanine 0.38 7.12e-04 1.39
3-hydroxybutyric acid 0.36 1.46e-03 1.57
deoxycholic acid glycine conjugate 0.35 4.76e-04 1.05
PE(38:6) 0.35 1.48e-04 1.18
glycine 0.33 3.19e-05 1.51
pipecolic acid 0.33 1.19e-05 1.16
PE(36:2) 0.32 9.44e-07 1.12
threonine 0.30 4.50e-03 1.44
PE(34:2) 0.30 9.44e-07 1.12
uric acid 0.27 1.32e-05 1.26
pregnenolone sulfate 0.19 1.16e-05 1.23
N(6)-Methyllysine 0.15 4.23e-04 1.17
proline 0.15 5.49e-08 1.03
PC(34:4) 0.13 5.27e-07 1.22
L-arginine 0.13 1.79e-07 1.13
PE(36:4) 0.13 1.27e-07 1.31
androsterone sulfate 0.13 3.53e-09 1.11
PS(38:4) 0.10 1.52e-05 1.17
PE(38:4) 0.10 9.52e-10 1.23
testosterone sulfate 0.10 4.86e-10 1.22
ceramides (42:0) 0.08 8.93e-07 1.08
PE(36:1) 0.06 1.44e-10 1.36
PE(40:5) 0.01 8.09e-11 1.30
PE(40:4) 9.55e-03 3.26e-08 1.07
3,4,5-trimethoxycinnamic acid 3.16e-12 1.62
5-methoxytryptophan 3.16e-12 1.61
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
5-hydroxytryptophan 0.7
amylose 0.98
bilirubin 0.96
maltitol 0.93
N-palmitoleoyl ethanolamide 0.93
oleic acid 0.98
linoleic acid 0.97
ubiquinone 0.96
ubiquinol 0.96
palmitic acid 0.93
glutamine 0.71
alanine 0.76
3-hydroxybutyric acid 0.74
deoxycholic acid glycine conjugate 0.76
PE(38:6) 0.79
glycine 0.82
pipecolic acid 0.83
PE(36:2) 0.87
threonine 0.71
PE(34:2) 0.87
uric acid 0.83
pregnenolone sulfate 0.83
N(6)-Methyllysine 0.75
proline 0.9
PC(34:4) 0.85
L-arginine 0.89
PE(36:4) 0.9
androsterone sulfate 0.95
PS(38:4) 0.81
PE(38:4) 0.96
testosterone sulfate 0.97
ceramides (42:0) 0.86
PE(36:1) 0.97
PE(40:5) 0.98
PE(40:4) 0.9
3,4,5-trimethoxycinnamic acid 1
5-methoxytryptophan 1

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