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Analytical methods
Comparative study #1 #2 #3 #4 #5 #6
Chromatography LC LC LC GC GC GC
Ion source ESI ESI ESI EI EI EI
Positive/Negative mode positive positive positive – – –
Mass analyzer Q-TOF Q-TOF Q-TOF quadrupole quadrupole quadrupole
Identification level – – – – – –

Sample information
Comparative study #1 #2 #3 #4 #5 #6
Country China China China China China China
Specimen serum serum serum serum serum serum
Marker function – – – – – –
Participants(Case) Cancer type lung cancer lung cancer lung cancer (postoperative) lung cancer lung cancer lung cancer (postoperative)
Stage––––––
Number303030303030
Gender (M,F)––––––
Mean age (range) (M,F)61.58 ± 10.6761.58 ± 10.6761.58 ± 10.6761.58 ± 10.6761.58 ± 10.6761.58 ± 10.67
Smoking status––––––
Participants(Control) Type healthy before vs. after treatment (operation) healthy healthy before vs. after treatment (operation) healthy
Number303030303030
Gender (M,F)––––––
Mean age (range) (M,F)60.35 ± 12.4861.58 ± 10.6760.35 ± 12.4860.35 ± 12.4861.58 ± 10.6760.35 ± 12.48
Smoking status––––––

Data processing and metabolite identification
Data processing software ChemStation
Database search NIST

Statistical analysis
Differential analysis method PCA, PLS-DA, independent t 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
β-hydroxybutyric acid – – – 5.21 1.00e-03 – 1.14
L-adrenaline – – – 3.35 1.00e-03 – 1.37
ferulic acid – – – 2.93 1.00e-03 – 1.11
bilirubin – – – 2.70 1.00e-03 – 1.42
α-hydroxyisobutyric acid V – – 2.62 1.00e-03 – 1.98
9,12-octadecadienoic acid V – – 2.51 1.00e-03 – 1.50
serine V – – 2.48 1.00e-03 – 1.46
oleic acid V – – 2.46 1.00e-03 – 1.72
γ-linolenic acid V – – 2.40 1.00e-03 – 1.33
adrenosterone – – – 2.34 1.00e-03 – 1.44
α-hydroxyvaleric acid – – – 2.16 1.00e-03 – 1.43
phosphorylcholine V – – 2.13 1.00e-03 – 1.12
galactitol 1-phosphate – – – 2.12 1.00e-03 – 1.91
1,25-hydroxyvitamin D3 – – – 2.12 1.00e-03 – 1.83
3-hydroxy-3-methyl-glutaric acid – – – 2.07 1.00e-03 – 1.06
γ-linolenic acid V – – 2.07 1.00e-03 – 1.47
glutamine – – – 2.06 1.00e-03 – 1.37
lauroylcarnitine – – – 2.05 1.00e-03 – 1.19
glycerophospho-N-arachidonoyl ethanolamine V – – 2.01 1.00e-03 – 1.78
α-hydroxyisobutyric acid V – – 1.99 1.00e-03 – 1.89
1,25-hydroxyvitamin D3 – – – 1.98 1.00e-03 – 1.43
sphinganine – – – 1.97 1.00e-03 – 1.92
2-hydroxyglutarate – – – 1.97 1.00e-03 – 1.26
dimethyl fumarate – – – 1.94 1.00e-03 – 1.32
phenylalanine – – – 1.93 1.00e-03 – 1.03
L-adrenaline – – – 1.86 2.00e-03 – 1.11
lactic acid – – – 1.85 1.00e-03 – 2.30
tyrosine – – – 1.85 1.00e-03 – 1.68
linoleic acid – – – 1.83 1.00e-03 – 1.25
phosphorylcholine V – – 1.83 1.00e-03 – 1.16
pyroglutamic acid – – – 1.82 1.00e-03 – 1.35
traumatic acid – – – 1.81 1.00e-03 – 1.55
adrenosterone – – – 1.81 1.00e-03 – 1.73
L-adrenaline – – – 1.80 4.00e-03 – 1.02
oxalosuccinic acid – – – 1.76 1.00e-03 – 1.56
palmitoyl-L-carnitine – – – 1.72 1.00e-03 – 1.25
glutamine – – – 1.72 1.00e-03 – 1.03
glutamylphenylalanine – – – 1.72 1.00e-03 – 1.61
L-carnitine – – – 1.70 1.00e-03 – 1.57
acetylcarnitine – – – 1.69 1.00e-03 – 1.18
uridine – – – 1.68 1.00e-03 – 1.49
linoleic acid – – – 1.68 1.00e-03 – 1.33
caffeic acid 3-sulfate – – – 1.66 1.00e-03 – 1.56
uric acid – – – 1.66 1.00e-03 – 1.52
arachidyl carnitine – – – 1.65 1.00e-03 – 1.20
α-hydroxyvaleric acid – – – 1.65 1.00e-03 – 1.09
acetylcarnitine – – – 1.64 1.00e-03 – 1.30
corticosterone – – – 1.64 6.00e-03 – 1.00
18-hydroxycorticosterone – – – 1.63 1.00e-03 – 1.49
cortisol – – – 1.63 1.00e-03 – 1.14
glycine – – – 1.61 1.00e-03 – 1.36
glycerophospho-N-oleoyl ethanolamine – – – 1.61 1.00e-03 – 1.02
L-pipecolic acid – – – 1.61 1.00e-03 – 1.33
glycerophospho-N-arachidonoyl ethanolamine V – – 1.59 1.00e-03 – 1.81
phenylglyoxylic acid – – – 1.58 1.00e-03 – 1.33
urea – – – 1.57 1.00e-03 – 1.14
dimethyl fumarate – – – 1.54 1.00e-03 – 1.20
oxalosuccinic acid – – – 1.54 1.00e-03 – 1.17
glucose – – – 1.54 1.00e-03 – 1.61
L-phenylalanine – – – 1.53 1.00e-03 – 1.09
L-ornithine – – – 1.51 1.00e-02 – 1.00
L-valine – – – 1.50 1.00e-03 – 1.42
8-hydroxy guanine – – – 1.49 1.00e-03 – 1.25
L-pipecolic acid – – – 1.48 1.00e-03 – 1.11
uridine – – – 1.48 1.00e-03 – 1.28
oleamide – – – 1.47 1.00e-03 – 1.39
uric acid – – – 1.44 1.00e-03 – 1.05
α-hydroxyisobutyric acid V – – 1.44 1.00e-03 – 1.18
glycerophospho-N-oleoyl ethanolamine – – – 1.44 4.00e-03 – 1.04
cholesterol – – – 1.42 1.00e-03 – 1.62
tyrosine – – – 1.39 1.00e-03 – 1.14
L-carnitine – – – 1.39 1.00e-03 – 1.39
L-valine – – – 1.38 1.00e-03 – 1.40
arachidyl carnitine – – – 1.38 2.00e-03 – 1.08
L-lysine – – – 1.37 1.00e-03 – 1.52
oleamide – – – 1.35 1.00e-03 – 1.38
palmitoyl-L-carnitine – – – 1.35 1.00e-03 – 1.17
caffeic acid 3-sulfate – – – 1.34 1.00e-03 – 1.62
myo-inositol – – – 1.34 1.00e-03 – 1.19
gluconic acid – – – 1.32 1.00e-03 – 1.37
glycerophospho-N-palmitoyl ethanolamine – – – 1.32 1.00e-03 – 1.21
sphinganine – – – 1.31 1.00e-03 – 1.03
glucose – – – 1.31 1.00e-03 – 1.14
urea – – – 1.31 1.00e-03 – 1.03
creatinine – – – 1.30 4.00e-03 – 1.05
phenylglyoxylic acid – – – 1.29 1.00e-03 – 1.30
tetradecanoic acid – – – 1.29 1.00e-03 – 1.21
palmitic acid – – – 1.27 1.00e-03 – 1.33
glycerophospho-N-arachidonoyl ethanolamine V – – 1.26 1.00e-03 – 1.28
urea – – – 1.25 1.00e-02 – 1.07
PC(15:0) – – – 1.24 1.00e-03 – 1.36
caffeic acid 3-sulfate – – – 1.24 6.00e-03 – 1.02
ribitol – – – 1.23 1.00e-03 – 1.18
galactose – – – 1.22 1.00e-03 – 1.52
L-proline – – – 1.22 1.00e-03 – 1.19
L-carnitine – – – 1.22 1.00e-03 – 1.17
1-linoleoylglycerophosphocholine – – – 1.21 1.00e-03 – 1.18
8-hydroxy guanine – – – 1.21 4.00e-03 – 1.02
tetradecanedioic acid – – – 1.14 3.00e-03 – 1.05
lactic acid – – – 1.14 0.10 – 1.22
PC(18:0) – – – 0.90 1.00e-03 – 1.05
L-valine – – – 0.84 1.00e-03 – 1.28
pyroglutamic acid – – – 0.82 1.00e-03 – 1.09
pyroglutamic acid – – – 0.82 0.02 – 1.00
PC(16:0) – – – 0.81 1.00e-03 – 1.64
oxalic acid – – – 0.81 1.00e-03 – 1.30
phosphate – – – 0.80 1.00e-03 – 1.52
L-isoleucine – – – 0.79 1.00e-03 – 1.47
oxalic acid – – – 0.78 1.00e-03 – 1.38
myo-inositol – – – 0.78 1.00e-03 – 1.19
stearic acid – – – 0.78 1.00e-03 – 1.16
palmitic acid – – – 0.76 1.00e-03 – 1.56
α-D-glucopyranoside – – – 0.76 1.00e-02 – 1.10
PC(16:0) – – – 0.74 1.00e-03 – 1.31
uric acid – – – 0.74 2.00e-03 – 1.08
alanine – – – 0.73 1.00e-03 – 1.14
phosphate – – – 0.73 1.00e-03 – 1.01
α-D-glucopyranoside – – – 0.73 1.00e-03 – 1.21
L-leucine – – – 0.72 1.00e-03 – 1.38
L-phenylalanine – – – 0.72 1.00e-03 – 1.35
aminomalonic acid – – – 0.72 1.00e-03 – 1.31
tetradecanoic acid – – – 0.71 1.00e-03 – 1.30
cholesterol – – – 0.71 1.00e-03 – 1.32
alanine – – – 0.69 1.00e-03 – 1.28
2-deoxy-galactopyranose – – – 0.68 1.00e-02 – 1.04
glycocholic acid – – – 0.67 1.00e-03 – 1.32
sphinganine – – – 0.67 1.00e-03 – 1.98
L-proline – – – 0.66 1.00e-02 – 1.11
glycocholic acid – – – 0.66 1.00e-03 – 1.55
L-threonine – – – 0.66 1.00e-03 – 1.76
lactic acid – – – 0.65 1.00e-03 – 1.97
serine V – – 0.64 1.00e-02 – 1.01
galactitol 1-phosphate – – – 0.63 1.00e-03 – 1.40
glycine – – – 0.62 1.00e-03 – 1.63
PC(15:0) – – – 0.59 1.00e-03 – 1.17
PC(14:0) – – – 0.59 1.00e-03 – 1.25
2-hydroxyglutarate – – – 0.58 3.00e-03 – 1.08
bilirubin – – – 0.57 1.00e-03 – 1.30
9,12-octadecadienoic acid V – – 0.57 1.00e-03 – 1.19
oleic acid V – – 0.57 1.00e-03 – 1.29
prasterone sulfate V – – 0.56 1.00e-03 – 1.22
PC(17:0) – – – 0.49 1.00e-03 – 1.27
cholesterol – – – 0.49 1.00e-03 – 2.14
octanoylcarnitine – – – 0.47 2.00e-03 – 1.06
traumatic acid – – – 0.47 1.00e-03 – 1.91
ubiquinone – – – 0.43 1.00e-03 – 1.29
ferulic acid – – – 0.39 4.00e-03 – 1.06
sphingosine V – – 0.34 1.00e-03 – 1.79
decanoyl-L-Carnitine – – – 0.34 1.00e-03 – 1.40
sphingosine V – – 0.34 1.00e-03 – 2.16
prasterone sulfate – – – 0.33 1.00e-03 – 2.09
2,3,4-trihydroxybutyric acid V – – 0.33 1.00e-03 – 2.07
2,3,4-trihydroxybutyric acid V – – 0.32 1.00e-03 – 2.04
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
β-hydroxybutyric acid – – – – – –
L-adrenaline – – – – – –
ferulic acid – – – – – –
bilirubin – – – – – –
α-hydroxyisobutyric acid V – – – – –
9,12-octadecadienoic acid V – – – – –
serine V – – – – –
oleic acid V – – – – –
γ-linolenic acid V – – – – –
adrenosterone – – – – – –
α-hydroxyvaleric acid – – – – – –
phosphorylcholine V – – – – –
galactitol 1-phosphate – – – – – –
1,25-hydroxyvitamin D3 – – – – – –
3-hydroxy-3-methyl-glutaric acid – – – – – –
γ-linolenic acid V – – – – –
glutamine – – – – – –
lauroylcarnitine – – – – – –
glycerophospho-N-arachidonoyl ethanolamine V – – – – –
α-hydroxyisobutyric acid V – – – – –
1,25-hydroxyvitamin D3 – – – – – –
sphinganine – – – – – –
2-hydroxyglutarate – – – – – –
dimethyl fumarate – – – – – –
phenylalanine – – – – – –
L-adrenaline – – – – – –
lactic acid – – – – – –
tyrosine – – – – – –
linoleic acid – – – – – –
phosphorylcholine V – – – – –
pyroglutamic acid – – – – – –
traumatic acid – – – – – –
adrenosterone – – – – – –
L-adrenaline – – – – – –
oxalosuccinic acid – – – – – –
palmitoyl-L-carnitine – – – – – –
glutamine – – – – – –
glutamylphenylalanine – – – – – –
L-carnitine – – – – – –
acetylcarnitine – – – – – –
uridine – – – – – –
linoleic acid – – – – – –
caffeic acid 3-sulfate – – – – – –
uric acid – – – – – –
arachidyl carnitine – – – – – –
α-hydroxyvaleric acid – – – – – –
acetylcarnitine – – – – – –
corticosterone – – – – – –
18-hydroxycorticosterone – – – – – –
cortisol – – – – – –
glycine – – – – – –
glycerophospho-N-oleoyl ethanolamine – – – – – –
L-pipecolic acid – – – – – –
glycerophospho-N-arachidonoyl ethanolamine V – – – – –
phenylglyoxylic acid – – – – – –
urea – – – – – –
dimethyl fumarate – – – – – –
oxalosuccinic acid – – – – – –
glucose – – – – – –
L-phenylalanine – – – – – –
L-ornithine – – – – – –
L-valine – – – – – –
8-hydroxy guanine – – – – – –
L-pipecolic acid – – – – – –
uridine – – – – – –
oleamide – – – – – –
uric acid – – – – – –
α-hydroxyisobutyric acid V – – – – –
glycerophospho-N-oleoyl ethanolamine – – – – – –
cholesterol – – – – – –
tyrosine – – – – – –
L-carnitine – – – – – –
L-valine – – – – – –
arachidyl carnitine – – – – – –
L-lysine – – – – – –
oleamide – – – – – –
palmitoyl-L-carnitine – – – – – –
caffeic acid 3-sulfate – – – – – –
myo-inositol – – – – – –
gluconic acid – – – – – –
glycerophospho-N-palmitoyl ethanolamine – – – – – –
sphinganine – – – – – –
glucose – – – – – –
urea – – – – – –
creatinine – – – – – –
phenylglyoxylic acid – – – – – –
tetradecanoic acid – – – – – –
palmitic acid – – – – – –
glycerophospho-N-arachidonoyl ethanolamine V – – – – –
urea – – – – – –
PC(15:0) – – – – – –
caffeic acid 3-sulfate – – – – – –
ribitol – – – – – –
galactose – – – – – –
L-proline – – – – – –
L-carnitine – – – – – –
1-linoleoylglycerophosphocholine – – – – – –
8-hydroxy guanine – – – – – –
tetradecanedioic acid – – – – – –
lactic acid – – – – – –
PC(18:0) – – – – – –
L-valine – – – – – –
pyroglutamic acid – – – – – –
pyroglutamic acid – – – – – –
PC(16:0) – – – – – –
oxalic acid – – – – – –
phosphate – – – – – –
L-isoleucine – – – – – –
oxalic acid – – – – – –
myo-inositol – – – – – –
stearic acid – – – – – –
palmitic acid – – – – – –
α-D-glucopyranoside – – – – – –
PC(16:0) – – – – – –
uric acid – – – – – –
alanine – – – – – –
phosphate – – – – – –
α-D-glucopyranoside – – – – – –
L-leucine – – – – – –
L-phenylalanine – – – – – –
aminomalonic acid – – – – – –
tetradecanoic acid – – – – – –
cholesterol – – – – – –
alanine – – – – – –
2-deoxy-galactopyranose – – – – – –
glycocholic acid – – – – – –
sphinganine – – – – – –
L-proline – – – – – –
glycocholic acid – – – – – –
L-threonine – – – – – –
lactic acid – – – – – –
serine V – – – – –
galactitol 1-phosphate – – – – – –
glycine – – – – – –
PC(15:0) – – – – – –
PC(14:0) – – – – – –
2-hydroxyglutarate – – – – – –
bilirubin – – – – – –
9,12-octadecadienoic acid V – – – – –
oleic acid V – – – – –
prasterone sulfate V – – – – –
PC(17:0) – – – – – –
cholesterol – – – – – –
octanoylcarnitine – – – – – –
traumatic acid – – – – – –
ubiquinone – – – – – –
ferulic acid – – – – – –
sphingosine V – – – – –
decanoyl-L-Carnitine – – – – – –
sphingosine V – – – – –
prasterone sulfate – – – – – –
2,3,4-trihydroxybutyric acid V – – – – –
2,3,4-trihydroxybutyric acid V – – – – –

Paper graphical summary