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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
Number30.0
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 –

Statistics and concentration information
Differential analysis method PCA, PLS-DA, Mann-Whitney U test
Classification method –
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
1,2-propanediol – – – – 0.441 < 0.001 < 0.001 1.026
1-monolinoleoylglycerol – – – – 0.385 < 0.001 < 0.001 1.567
1-monooleoylglycerol – V – – 0.24 < 0.001 < 0.001 1.431
2-hydroxyglutaric acid – – – – 0.809 < 0.001 < 0.001 1.175
2-monopalmitoylglycerol – – – – 0.788 < 0.001 < 0.001 1.122
4,7,10,13,16,19-docosahexaenoic acid, methyl ester – – – – 0.366 < 0.001 < 0.001 1.825
5,8,11,14-eicosatetraenoic acid, methyl ester – – – – 0.569 < 0.001 < 0.001 1.332
7,10,13,16-docosatetraenoic acid – – – – 0.728 < 0.001 < 0.001 1.114
8,11,14-eicosatrienoic acid, methyl ester – – – – 0.574 < 0.001 < 0.001 1.283
9,12-octadecadienoic acid (Z,Z)-, methyl ester – – – – 0.568 < 0.001 < 0.001 1.297
9-octadecenoic acid, methyl ester – – – – 0.677 < 0.001 < 0.001 1.039
aspartic acid – – – – 0.076 < 0.001 < 0.001 1.809
benzoic acid – – – – 0.272 < 0.001 < 0.001 1.961
beta-alanine – – – – 0.831 < 0.001 0.003 1.094
cholesterol – – – – 0.838 < 0.001 < 0.001 1.513
citrulline – – – – 0.684 < 0.001 < 0.001 1.457
cysteine – V – – 0.645 < 0.001 < 0.001 1.903
ethanolamine – – – – 0.559 < 0.001 < 0.001 1.882
ethylene glycol – – – – 0.231 < 0.001 < 0.001 1.937
glutamic acid – – – – 0.381 < 0.001 < 0.001 1.721
glyceric acid – – – – 0.744 < 0.001 < 0.001 1.385
glycerol – – – – 0.741 < 0.001 < 0.001 1.34
glycerol-1-phosphate – – – – 0.389 < 0.001 < 0.001 1.766
glycine – – – – 0.65 < 0.001 < 0.001 1.364
glycolic acid – – – – 1.501 < 0.001 < 0.001 1.356
glycylglycine – – – – 0.037 < 0.001 < 0.001 1.975
hexadecanoic acid, methyl ester – – – – 0.522 < 0.001 < 0.001 1.357
hydroxyurea – – – – 0.847 < 0.001 < 0.001 1.137
hypotaurine – – – – 0.385 < 0.001 < 0.001 1.661
hypoxanthine – – – – 0.311 < 0.001 < 0.001 1.875
inosine – – – – 0.05 < 0.001 < 0.001 1.436
isocitrate – – – – 3.347 < 0.001 < 0.001 1.591
lauric acid – – – – 0.769 < 0.001 < 0.001 1.109
leucine – – – – 0.892 < 0.001 < 0.001 1.473
linoleic acid – – – – 0.768 < 0.001 < 0.001 1.374
linolenic acid – – – – 0.665 < 0.001 0.003 1.222
L-threonic acid – – – – 0.723 < 0.001 < 0.001 1.255
methyl stearate – – – – 0.474 < 0.001 < 0.001 1.454
myristic acid – – – – 0.77 < 0.001 0.016 1.027
oxalic acid – – – – 3.953 < 0.001 < 0.001 1.564
palmitic acid – – – – 0.818 < 0.001 < 0.001 1.164
phenylalanine – – – – 0.681 < 0.001 < 0.001 1.756
phosphate – – – – 3.396 < 0.001 < 0.001 2.152
pyroglutamic acid – – – – 0.77 < 0.001 < 0.001 1.467
pyruvic acid – – – – 2.558 < 0.001 < 0.001 1.815
ribose – – – – 0.093 < 0.001 < 0.001 1.672
serine – V – – 0.569 < 0.001 < 0.001 1.901
serotonin – – – – 0.065 < 0.001 < 0.001 1.939
stearic acid – – – – 0.849 < 0.001 < 0.001 1.209
xanthine – – – – 0.249 < 0.001 < 0.001 1.615
fumaric acid – – – – 1.154 0.02 0.04 1.379
11,14-eicosadienoic acid – – – – 0.786 0.008 0.017 1.077
hydroxylamine – – – – 1.152 0.006 0.014 1.073
docosahexaenoic acid – – – – 0.789 0.003 0.008 1.079
cholesta-3,5-diene – – – – 0.861 0.002 0.006 1.06
porphine – – – – 1.148 0.001 0.003 1.03
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
1,2-propanediol – – – – – – –
1-monolinoleoylglycerol – – – – – – –
1-monooleoylglycerol – V – – – – –
2-hydroxyglutaric acid – – – – – – –
2-monopalmitoylglycerol – – – – – – –
4,7,10,13,16,19-docosahexaenoic acid, methyl ester – – – – – – –
5,8,11,14-eicosatetraenoic acid, methyl ester – – – – – – –
7,10,13,16-docosatetraenoic acid – – – – – – –
8,11,14-eicosatrienoic acid, methyl ester – – – – – – –
9,12-octadecadienoic acid (Z,Z)-, methyl ester – – – – – – –
9-octadecenoic acid, methyl ester – – – – – – –
aspartic acid – – – – – – –
benzoic acid – – – – – – –
beta-alanine – – – – – – –
cholesterol – – – – – – –
citrulline – – – – – – –
cysteine – V – – – – –
ethanolamine – – – – – – –
ethylene glycol – – – – – – –
glutamic acid – – – – – – –
glyceric acid – – – – – – –
glycerol – – – – – – –
glycerol-1-phosphate – – – – – – –
glycine – – – – – – –
glycolic acid – – – – – – –
glycylglycine – – – – – – –
hexadecanoic acid, methyl ester – – – – – – –
hydroxyurea – – – – – – –
hypotaurine – – – – – – –
hypoxanthine – – – – – – –
inosine – – – – – – –
isocitrate – – – – – – –
lauric acid – – – – – – –
leucine – – – – – – –
linoleic acid – – – – – – –
linolenic acid – – – – – – –
L-threonic acid – – – – – – –
methyl stearate – – – – – – –
myristic acid – – – – – – –
oxalic acid – – – – – – –
palmitic acid – – – – – – –
phenylalanine – – – – – – –
phosphate – – – – – – –
pyroglutamic acid – – – – – – –
pyruvic acid – – – – – – –
ribose – – – – – – –
serine – V – – – – –
serotonin – – – – – – –
stearic acid – – – – – – –
xanthine – – – – – – –
fumaric acid – – – – – – –
11,14-eicosadienoic acid – – – – – – –
hydroxylamine – – – – – – –
docosahexaenoic acid – – – – – – –
cholesta-3,5-diene – – – – – – –
porphine – – – – – – –

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