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Analytical methods
Comparative study #1
Chromatography GC
Ion source –
Positive/Negative mode –
Mass analyzer –
Identification level –

Sample information
Comparative study #1
Country China
Specimen serum
Marker function diagnosis
Participants(Case) Cancer type NSCLC
StageI, II, III, IV
Number30
Gender (M,F)0, 30
Mean age (range) (M,F)60.4 ± 9.7
Smoking statusnon-smoker
Participants(Control) Type healthy
Number30
Gender (M,F)0, 30
Mean age (range) (M,F)54.7 ± 14.3
Smoking statusnon-smoker

Data processing and metabolite identification
Data processing software –
Database search –

Statistical analysis
Differential analysis method PCA, PLS-DA, Mann-Whitney U test
Classification method –
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
oxalic acid – – – 3.95 1.00e-03 1.00e-03 1.56
phosphate – – – 3.40 1.00e-03 1.00e-03 2.15
isocitrate – – – 3.35 1.00e-03 1.00e-03 1.59
pyruvic acid – – – 2.56 1.00e-03 1.00e-03 1.81
glycolic acid – – – 1.50 1.00e-03 1.00e-03 1.36
fumaric acid – – – 1.15 0.02 0.04 1.38
hydroxylamine – – – 1.15 6.00e-03 0.01 1.07
porphine – – – 1.15 1.00e-03 3.00e-03 1.03
leucine – – – 0.89 1.00e-03 1.00e-03 1.47
cholesta-3,5-diene – – – 0.86 2.00e-03 6.00e-03 1.06
stearic acid – – – 0.85 1.00e-03 1.00e-03 1.21
hydroxyurea – – – 0.85 1.00e-03 1.00e-03 1.14
cholesterol – – – 0.84 1.00e-03 1.00e-03 1.51
beta-alanine – – – 0.83 1.00e-03 3.00e-03 1.09
palmitic acid – – – 0.82 1.00e-03 1.00e-03 1.16
2-hydroxyglutaric acid – – – 0.81 1.00e-03 1.00e-03 1.18
docosahexaenoic acid – – – 0.79 3.00e-03 8.00e-03 1.08
2-monopalmitoylglycerol – – – 0.79 1.00e-03 1.00e-03 1.12
11,14-eicosadienoic acid – – – 0.79 8.00e-03 0.02 1.08
myristic acid – – – 0.77 1.00e-03 0.02 1.03
pyroglutamic acid – – – 0.77 1.00e-03 1.00e-03 1.47
lauric acid – – – 0.77 1.00e-03 1.00e-03 1.11
linoleic acid – – – 0.77 1.00e-03 1.00e-03 1.37
glyceric acid – – – 0.74 1.00e-03 1.00e-03 1.39
glycerol – – – 0.74 1.00e-03 1.00e-03 1.34
7,10,13,16-docosatetraenoic acid – – – 0.73 1.00e-03 1.00e-03 1.11
L-threonic acid – – – 0.72 1.00e-03 1.00e-03 1.25
citrulline – – – 0.68 1.00e-03 1.00e-03 1.46
phenylalanine – – – 0.68 1.00e-03 1.00e-03 1.76
9-octadecenoic acid, methyl ester – – – 0.68 1.00e-03 1.00e-03 1.04
linolenic acid – – – 0.67 1.00e-03 3.00e-03 1.22
glycine – – – 0.65 1.00e-03 1.00e-03 1.36
cysteine V – – 0.65 1.00e-03 1.00e-03 1.90
8,11,14-eicosatrienoic acid, methyl ester – – – 0.57 1.00e-03 1.00e-03 1.28
5,8,11,14-eicosatetraenoic acid, methyl ester – – – 0.57 1.00e-03 1.00e-03 1.33
serine V – – 0.57 1.00e-03 1.00e-03 1.90
9,12-octadecadienoic acid (Z,Z)-, methyl ester – – – 0.57 1.00e-03 1.00e-03 1.30
ethanolamine – – – 0.56 1.00e-03 1.00e-03 1.88
hexadecanoic acid, methyl ester – – – 0.52 1.00e-03 1.00e-03 1.36
methyl stearate – – – 0.47 1.00e-03 1.00e-03 1.45
1,2-propanediol – – – 0.44 1.00e-03 1.00e-03 1.03
glycerol-1-phosphate – – – 0.39 1.00e-03 1.00e-03 1.77
1-monolinoleoylglycerol – – – 0.39 1.00e-03 1.00e-03 1.57
hypotaurine – – – 0.39 1.00e-03 1.00e-03 1.66
glutamic acid – – – 0.38 1.00e-03 1.00e-03 1.72
4,7,10,13,16,19-docosahexaenoic acid, methyl ester – – – 0.37 1.00e-03 1.00e-03 1.82
hypoxanthine – – – 0.31 1.00e-03 1.00e-03 1.88
benzoic acid – – – 0.27 1.00e-03 1.00e-03 1.96
xanthine – – – 0.25 1.00e-03 1.00e-03 1.61
1-monooleoylglycerol V – – 0.24 1.00e-03 1.00e-03 1.43
ethylene glycol – – – 0.23 1.00e-03 1.00e-03 1.94
ribose – – – 0.09 1.00e-03 1.00e-03 1.67
aspartic acid – – – 0.08 1.00e-03 1.00e-03 1.81
serotonin – – – 0.07 1.00e-03 1.00e-03 1.94
inosine – – – 0.05 1.00e-03 1.00e-03 1.44
glycylglycine – – – 0.04 1.00e-03 1.00e-03 1.98
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
oxalic acid – – – – – –
phosphate – – – – – –
isocitrate – – – – – –
pyruvic acid – – – – – –
glycolic acid – – – – – –
fumaric acid – – – – – –
hydroxylamine – – – – – –
porphine – – – – – –
leucine – – – – – –
cholesta-3,5-diene – – – – – –
stearic acid – – – – – –
hydroxyurea – – – – – –
cholesterol – – – – – –
beta-alanine – – – – – –
palmitic acid – – – – – –
2-hydroxyglutaric acid – – – – – –
docosahexaenoic acid – – – – – –
2-monopalmitoylglycerol – – – – – –
11,14-eicosadienoic acid – – – – – –
myristic acid – – – – – –
pyroglutamic acid – – – – – –
lauric acid – – – – – –
linoleic acid – – – – – –
glyceric acid – – – – – –
glycerol – – – – – –
7,10,13,16-docosatetraenoic acid – – – – – –
L-threonic acid – – – – – –
citrulline – – – – – –
phenylalanine – – – – – –
9-octadecenoic acid, methyl ester – – – – – –
linolenic acid – – – – – –
glycine – – – – – –
cysteine V – – – – –
8,11,14-eicosatrienoic acid, methyl ester – – – – – –
5,8,11,14-eicosatetraenoic acid, methyl ester – – – – – –
serine V – – – – –
9,12-octadecadienoic acid (Z,Z)-, methyl ester – – – – – –
ethanolamine – – – – – –
hexadecanoic acid, methyl ester – – – – – –
methyl stearate – – – – – –
1,2-propanediol – – – – – –
glycerol-1-phosphate – – – – – –
1-monolinoleoylglycerol – – – – – –
hypotaurine – – – – – –
glutamic acid – – – – – –
4,7,10,13,16,19-docosahexaenoic acid, methyl ester – – – – – –
hypoxanthine – – – – – –
benzoic acid – – – – – –
xanthine – – – – – –
1-monooleoylglycerol V – – – – –
ethylene glycol – – – – – –
ribose – – – – – –
aspartic acid – – – – – –
serotonin – – – – – –
inosine – – – – – –
glycylglycine – – – – – –

Paper graphical summary