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Analytical methods

Comparative study #1
Chromatography GC
Ion source EI
Positive/Negative mode
Mass analyzer quadrupole
Identification level

Sample information

Comparative study #1
Country China
Specimen Serum
Marker function diagnosis
Participants(Case) Cancer type lung cancer
StageI, II, III, IV
Number57
Gender (M,F)38, 19
Mean age (range) (M,F)Median: 62 (52-69)
Smoking statussmoker, non-smoker
Participants(Control) Type healthy
Number59
Gender (M,F)48, 11
Mean age (range) (M,F)Median: 60 (59-62)
Smoking statussmoker, non-smoker

Data processing and metabolite identification

Data processing software MassHunter Workstation software, Mass Profiler Professional software
Database search NIST14, HMDB, Golm Metabolome Database

Statistical analysis

Differential analysis method Student’s t-test, Mann–Whitney U test, PCA, PLS-DA, and OPLS-DA
Classification method ROC 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
L-lactic acid 0.91 3.21e-17 1.16e-16 1.27
2-hydroxybutyric acid 1.02 3.57e-10 4.02e-10 1.03
ketoleucine 0.89 4.73e-13 8.51e-13 1.08
4-hydroxybutyric acid 0.89 2.02e-22 1.21e-21 1.23
pelargonic acid 0.90 1.89e-12 2.62e-12 1.11
threonic acid 0.89 3.61e-18 1.62e-17 1.20
palmitoleic acid 0.91 1.97e-06 1.97e-06 1.00
palmitic acid 0.91 8.06e-16 2.42e-15 1.16
myo-inositol 0.93 3.65e-13 7.31e-13 1.06
oleic acid 0.91 1.53e-14 3.95e-14 1.07
stearic acid 0.93 5.61e-13 8.42e-13 1.11
arachidic acid 0.91 5.32e-13 8.70e-13 1.03
MG(0:0/16:0/0:0) 0.86 3.98e-29 3.58e-28 1.30
cholesterol 0.84 9.76e-31 1.76e-29 1.34
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
L-lactic acid
2-hydroxybutyric acid 0.993 (Combination of cholesterol, oleic acid, 4-hydroxybutyric acid, myo-inositol, and 2-hydroxybutyric acid)
ketoleucine
4-hydroxybutyric acid 0.993 (Combination of cholesterol, oleic acid, 4-hydroxybutyric acid, myo-inositol, and 2-hydroxybutyric acid)
pelargonic acid
threonic acid
palmitoleic acid
palmitic acid
myo-inositol 0.993 (Combination of cholesterol, oleic acid, 4-hydroxybutyric acid, myo-inositol, and 2-hydroxybutyric acid)
oleic acid 0.993 (Combination of cholesterol, oleic acid, 4-hydroxybutyric acid, myo-inositol, and 2-hydroxybutyric acid)
stearic acid
arachidic acid
MG(0:0/16:0/0:0)
cholesterol 0.993 (Combination of cholesterol, oleic acid, 4-hydroxybutyric acid, myo-inositol, and 2-hydroxybutyric acid)

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