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Citation Information


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

Sample information
Comparative study #1
Country US
Specimen tissue
Marker function diagnosis
Participants(Case) Cancer type adenocarcinoma
StageI
Number39
Gender (M,F)15, 24
Mean age (range) (M,F)72.33 ± 8.78
Smoking statussmoker, non-smoker
Participants(Control) Type tumor vs. adjacent normal tissue
Number39
Gender (M,F)15, 24
Mean age (range) (M,F)72.33 ± 8.78
Smoking statussmoker, non-smoker

Data processing and metabolite identification
Data processing software BinBase
Database search NIST11, BinBase

Statistical analysis
Differential analysis method OPLS-DA
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
arachidic acid – – – 3.50 – 0.14 –
inosine 5'-monophosphate – – – 3.50 – 8.50e-04 –
lysine – – – 2.70 – 6.50e-05 –
xanthine V – – 2.70 – 3.80e-04 –
adenosine-5-phosphate – – – 2.50 – 1.00e-03 –
5,6-dihydrouracil V – – 2.40 – 2.40e-07 –
UDP GlcNAc – – – 2.30 – 2.20e-05 –
3-phosphoglycerate – – – 2.20 – 1.00e-03 –
alpha-tocopherol V – – 2.20 – 4.10e-07 –
glycerol-3-galactoside – – – 2.20 – 3.00e-03 –
gluconic acid – – – 2.10 – 3.80e-04 –
octadecanol – – – 2.10 – 0.38 –
glucose V – – 2.00 – 3.70e-04 –
ornithine – – – 1.90 – 9.60e-06 –
5'-deoxy-5'-methylthioadenosine V – – 1.80 – 6.50e-05 –
cytidine-5-monophosphate – – – 1.80 – 1.00e-03 –
methioninesulfoxide – – – 1.80 – 0.04 –
ribitol – – – 1.80 – 6.60e-07 –
2-hydroxyglutaric acid – – – 1.70 – 3.00e-03 –
4-hydroxyproline – – – 1.70 – 0.47 –
maltotriose – – – 1.70 – 0.61 –
trehalose – – – 1.70 – 0.52 –
238267 trisaccharide – – – 1.60 – 0.18 –
5-aminovaleric acid – – – 1.60 – 0.31 –
allantoic acid – – – 1.60 – 5.00e-03 –
ascorbic acid – – – 1.60 – 0.74 –
biuret – – – 1.60 – 2.00e-03 –
cellobiotol – – – 1.60 – 0.44 –
citric acid – – – 1.60 – 7.00e-03 –
cysteine – – – 1.60 – 3.00e-03 –
erythronic acid lactone – – – 1.60 – 6.00e-03 –
histidine – – – 1.60 – 0.01 –
maltose – – – 1.60 – 0.47 –
adenine – – – 1.50 – 3.70e-04 –
arachidonic acid – – – 1.50 – 7.00e-03 –
citrulline – – – 1.50 – 4.00e-03 –
dihydrosphingosine – – – 1.50 – 5.40e-04 –
fucose – – – 1.50 – 8.00e-03 –
N-acetyl-D-mannosamine – – – 1.50 – 3.30e-04 –
3-phenyllactic acid – – – 1.40 – 0.15 –
arabitol – – – 1.40 – 3.00e-03 –
creatinine – – – 1.40 – 0.01 –
glutamic acid – – – 1.40 – 2.00e-03 –
glyceric acid – – – 1.40 – 0.02 –
inositol-4-monophosphate – – – 1.40 – 0.02 –
mannitol – – – 1.40 – 0.02 –
nicotinamide – – – 1.40 – 6.00e-03 –
phosphoethanolamine – – – 1.40 – 0.29 –
proline – – – 1.40 – 8.00e-03 –
sorbitol – – – 1.40 – 0.84 –
spermidine – – – 1.40 – 2.00e-03 –
triethanolamine – – – 1.40 – 2.00e-03 –
uracil – – – 1.40 – 0.04 –
uric acid – – – 1.40 – 0.02 –
uridine – – – 1.40 – 2.00e-03 –
xylitol – – – 1.40 – 9.40e-04 –
2-phenylpropanol – – – 1.30 – 0.05 –
4-hydroxybutyric acid – – – 1.30 – 4.00e-03 –
acetophenone – – – 1.30 – 0.18 –
adenosine – – – 1.30 – 0.06 –
adipic acid – – – 1.30 – 0.16 –
aminomalonic acid – – – 1.30 – 0.03 –
arabinose – – – 1.30 – 4.50e-04 –
caprylic acid – – – 1.30 – 2.00e-03 –
cystine – – – 1.30 – 0.18 –
digalacturonic acid – – – 1.30 – 0.47 –
dodecanol – – – 1.30 – 2.00e-03 –
fructose-6-phosphate – – – 1.30 – 0.19 –
hydroxylamine – – – 1.30 – 0.01 –
isothreonic acid – – – 1.30 – 8.00e-03 –
kynurenine – – – 1.30 – 0.12 –
malic acid – – – 1.30 – 0.04 –
phenylethylamine – – – 1.30 – 0.51 –
quinic acid – – – 1.30 – 0.02 –
succinic acid – – – 1.30 – 0.73 –
sucrose – – – 1.30 – 0.31 –
tagatose – – – 1.30 – 0.02 –
taurine – – – 1.30 – 0.10 –
trans-4-hydroxyproline – – – 1.30 – 8.00e-03 –
1,5-anhydroglucitol – – – 1.20 – 0.04 –
1-monostearin – – – 1.20 – 0.05 –
2-ketoisocaproic acid – – – 1.20 – 0.28 –
2-monopalmitin – – – 1.20 – 0.13 –
alanine – – – 1.20 – 0.01 –
asparagine – – – 1.20 – 0.18 –
azelaic acid – – – 1.20 – 0.18 –
capric acid – – – 1.20 – 4.00e-03 –
cysteine-glycine – – – 1.20 – 0.10 –
erythronic acid – – – 1.20 – 0.05 –
ethanolamine – – – 1.20 – 0.17 –
FAD – – – 1.20 – 0.09 –
fructose – – – 1.20 – 0.56 –
galactose-6-phosphate – – – 1.20 – 0.15 –
gamma-tocopherol V – – 1.20 – 1.00e-02 –
glucose-6-phosphate – – – 1.20 – 0.19 –
glycerol – – – 1.20 – 0.02 –
glycerol-alpha-phosphate – – – 1.20 – 0.23 –
glycerol-beta-phosphate – – – 1.20 – 0.20 –
glycocyamine – – – 1.20 – 0.39 –
isoleucine – – – 1.20 – 0.12 –
lauric acid – – – 1.20 – 0.04 –
orotic acid – – – 1.20 – 0.39 –
palmitic acid – – – 1.20 – 0.03 –
pelargonic acid – – – 1.20 – 0.03 –
pentadecanoic acid (C15:0) – – – 1.20 – 0.01 –
phosphoric acid – – – 1.20 – 0.18 –
stearic acid – – – 1.20 – 0.05 –
threonic acid – – – 1.20 – 0.65 –
thymine – – – 1.20 – 0.31 –
tryptophan – – – 1.20 – 0.84 –
UDP-glucuronic acid – – – 1.20 – 7.00e-03 –
1-monopalmitin – – – 1.10 – 0.05 –
2-aminoadipic acid – – – 1.10 – 0.77 –
2-hydroxybutanoic acid – – – 1.10 – 0.18 –
2-monoolein – – – 1.10 – 0.36 –
3-aminoisobutyric acid – – – 1.10 – 0.28 –
3-hydroxybutanoic acid – – – 1.10 – 0.52 –
5-hydroxynorvaline – – – 1.10 – 0.46 –
5-methoxytryptamine – – – 1.10 – 0.72 –
allo-inositol – – – 1.10 – 0.19 –
benzoic acid – – – 1.10 – 0.04 –
beta-alanine – – – 1.10 – 0.38 –
dihydroabietic acid – – – 1.10 – 0.87 –
dodecane – – – 1.10 – 0.28 –
ethanol phosphate N – – – 1.10 – 0.84 –
glutamine – – – 1.10 – 0.65 –
glycine – – – 1.10 – 0.20 –
guanine – – – 1.10 – 0.25 –
homoserine – – – 1.10 – 0.39 –
hydroxycarbamate – – – 1.10 – 0.19 –
hypoxanthine – – – 1.10 – 0.39 –
indole-3-acetate – – – 1.10 – 0.39 –
inosine – – – 1.10 – 0.39 –
isoheptadecanoic acid (methyl-C16:0) – – – 1.10 – 0.18 –
leucine – – – 1.10 – 0.38 –
linoleic acid – – – 1.10 – 0.42 –
mannose – – – 1.10 – 0.54 –
methanolphosphate – – – 1.10 – 0.20 –
methionine – – – 1.10 – 0.41 –
myristic acid – – – 1.10 – 0.08 –
N-methylalanine – – – 1.10 – 0.83 –
octadecane-1,12-diol N – – – 1.10 – 0.13 –
oleic acid – – – 1.10 – 0.66 –
oxalic acid – – – 1.10 – 0.43 –
oxoproline – – – 1.10 – 0.09 –
pantothenic acid – – – 1.10 – 0.72 –
phenylalanine – – – 1.10 – 0.33 –
phenylpyruvic acid – – – 1.10 – 0.20 –
pipecolic acid – – – 1.10 – 0.12 –
putrescine – – – 1.10 – 0.73 –
salicylaldehyde – – – 1.10 – 0.37 –
serine – – – 1.10 – 0.76 –
shikimic acid – – – 1.10 – 0.84 –
threitol – – – 1.10 – 0.18 –
threonine – – – 1.10 – 0.29 –
tyrosine – – – 1.10 – 0.43 –
uridine-5'-monophosphate – – – 1.10 – 0.56 –
xanthosine – – – 1.10 – 0.83 –
1-hexadecanol – – – 1.00 – 0.44 –
alpha-ketoglutaric acid – – – 1.00 – 0.84 –
aspartic acid – – – 1.00 – 0.64 –
behenic acid – – – 1.00 – 0.64 –
cholesterol – – – 1.00 – 0.66 –
conduritol-beta-epoxide – – – 1.00 – 0.69 –
cytidine-5-diphosphate – – – 1.00 – 0.93 –
eicosenoic acid – – – 1.00 – 0.64 –
erythritol – – – 1.00 – 0.81 –
fructose-1-phosphate – – – 1.00 – 0.70 –
fumaric acid – – – 1.00 – 0.84 –
glucuronic acid – – – 1.00 – 0.85 –
glycolic acid – – – 1.00 – 0.51 –
guanosine – – – 1.00 – 0.84 –
levoglucosan – – – 1.00 – 0.85 –
maleimide – – – 1.00 – 0.84 –
myo-inositol – – – 1.00 – 0.84 –
pseudo uridine – – – 1.00 – 0.85 –
pyrophosphate – – – 1.00 – 0.67 –
ribonic acid – – – 1.00 – 0.38 –
ribose – – – 1.00 – 0.70 –
stigmasterol – – – 1.00 – 0.95 –
urea – – – 1.00 – 0.61 –
valine – – – 1.00 – 0.85 –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
arachidic acid – – – – – –
inosine 5'-monophosphate – – – – – –
lysine – – – – – –
xanthine V – – – – –
adenosine-5-phosphate – – – – – –
5,6-dihydrouracil V – – – – –
UDP GlcNAc – – – – – –
3-phosphoglycerate – – – – – –
alpha-tocopherol V – – – – –
glycerol-3-galactoside – – – – – –
gluconic acid – – – – – –
octadecanol – – – – – –
glucose V – – – – –
ornithine – – – – – –
5'-deoxy-5'-methylthioadenosine V – – – – –
cytidine-5-monophosphate – – – – – –
methioninesulfoxide – – – – – –
ribitol – – – – – –
2-hydroxyglutaric acid – – – – – –
4-hydroxyproline – – – – – –
maltotriose – – – – – –
trehalose – – – – – –
238267 trisaccharide – – – – – –
5-aminovaleric acid – – – – – –
allantoic acid – – – – – –
ascorbic acid – – – – – –
biuret – – – – – –
cellobiotol – – – – – –
citric acid – – – – – –
cysteine – – – – – –
erythronic acid lactone – – – – – –
histidine – – – – – –
maltose – – – – – –
adenine – – – – – –
arachidonic acid – – – – – –
citrulline – – – – – –
dihydrosphingosine – – – – – –
fucose – – – – – –
N-acetyl-D-mannosamine – – – – – –
3-phenyllactic acid – – – – – –
arabitol – – – – – –
creatinine – – – – – –
glutamic acid – – – – – –
glyceric acid – – – – – –
inositol-4-monophosphate – – – – – –
mannitol – – – – – –
nicotinamide – – – – – –
phosphoethanolamine – – – – – –
proline – – – – – –
sorbitol – – – – – –
spermidine – – – – – –
triethanolamine – – – – – –
uracil – – – – – –
uric acid – – – – – –
uridine – – – – – –
xylitol – – – – – –
2-phenylpropanol – – – – – –
4-hydroxybutyric acid – – – – – –
acetophenone – – – – – –
adenosine – – – – – –
adipic acid – – – – – –
aminomalonic acid – – – – – –
arabinose – – – – – –
caprylic acid – – – – – –
cystine – – – – – –
digalacturonic acid – – – – – –
dodecanol – – – – – –
fructose-6-phosphate – – – – – –
hydroxylamine – – – – – –
isothreonic acid – – – – – –
kynurenine – – – – – –
malic acid – – – – – –
phenylethylamine – – – – – –
quinic acid – – – – – –
succinic acid – – – – – –
sucrose – – – – – –
tagatose – – – – – –
taurine – – – – – –
trans-4-hydroxyproline – – – – – –
1,5-anhydroglucitol – – – – – –
1-monostearin – – – – – –
2-ketoisocaproic acid – – – – – –
2-monopalmitin – – – – – –
alanine – – – – – –
asparagine – – – – – –
azelaic acid – – – – – –
capric acid – – – – – –
cysteine-glycine – – – – – –
erythronic acid – – – – – –
ethanolamine – – – – – –
FAD – – – – – –
fructose – – – – – –
galactose-6-phosphate – – – – – –
gamma-tocopherol V – – – – –
glucose-6-phosphate – – – – – –
glycerol – – – – – –
glycerol-alpha-phosphate – – – – – –
glycerol-beta-phosphate – – – – – –
glycocyamine – – – – – –
isoleucine – – – – – –
lauric acid – – – – – –
orotic acid – – – – – –
palmitic acid – – – – – –
pelargonic acid – – – – – –
pentadecanoic acid (C15:0) – – – – – –
phosphoric acid – – – – – –
stearic acid – – – – – –
threonic acid – – – – – –
thymine – – – – – –
tryptophan – – – – – –
UDP-glucuronic acid – – – – – –
1-monopalmitin – – – – – –
2-aminoadipic acid – – – – – –
2-hydroxybutanoic acid – – – – – –
2-monoolein – – – – – –
3-aminoisobutyric acid – – – – – –
3-hydroxybutanoic acid – – – – – –
5-hydroxynorvaline – – – – – –
5-methoxytryptamine – – – – – –
allo-inositol – – – – – –
benzoic acid – – – – – –
beta-alanine – – – – – –
dihydroabietic acid – – – – – –
dodecane – – – – – –
ethanol phosphate N – – – – – –
glutamine – – – – – –
glycine – – – – – –
guanine – – – – – –
homoserine – – – – – –
hydroxycarbamate – – – – – –
hypoxanthine – – – – – –
indole-3-acetate – – – – – –
inosine – – – – – –
isoheptadecanoic acid (methyl-C16:0) – – – – – –
leucine – – – – – –
linoleic acid – – – – – –
mannose – – – – – –
methanolphosphate – – – – – –
methionine – – – – – –
myristic acid – – – – – –
N-methylalanine – – – – – –
octadecane-1,12-diol N – – – – – –
oleic acid – – – – – –
oxalic acid – – – – – –
oxoproline – – – – – –
pantothenic acid – – – – – –
phenylalanine – – – – – –
phenylpyruvic acid – – – – – –
pipecolic acid – – – – – –
putrescine – – – – – –
salicylaldehyde – – – – – –
serine – – – – – –
shikimic acid – – – – – –
threitol – – – – – –
threonine – – – – – –
tyrosine – – – – – –
uridine-5'-monophosphate – – – – – –
xanthosine – – – – – –
1-hexadecanol – – – – – –
alpha-ketoglutaric acid – – – – – –
aspartic acid – – – – – –
behenic acid – – – – – –
cholesterol – – – – – –
conduritol-beta-epoxide – – – – – –
cytidine-5-diphosphate – – – – – –
eicosenoic acid – – – – – –
erythritol – – – – – –
fructose-1-phosphate – – – – – –
fumaric acid – – – – – –
glucuronic acid – – – – – –
glycolic acid – – – – – –
guanosine – – – – – –
levoglucosan – – – – – –
maleimide – – – – – –
myo-inositol – – – – – –
pseudo uridine – – – – – –
pyrophosphate – – – – – –
ribonic acid – – – – – –
ribose – – – – – –
stigmasterol – – – – – –
urea – – – – – –
valine – – – – – –

Paper graphical summary