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Analytical methods

Comparative study #1 #2
Chromatography LC LC
Ion source ESI ESI
Positive/Negative mode both both
Mass analyzer Q-TOF Q-TOF
Identification level

Sample information

Comparative study #1 #2
Country Canada Canada
Specimen Urine Serum
Marker function diagnosis diagnosis
Participants(Case) Cancer type NSCLC pre-surgery NSCLC pre-surgery
StageI, III, II
Number2932
Gender (M,F)11, 1812, 20
Mean age (range) (M,F)63.8 ± 7.063.8 ± 7.0
Smoking statusformer, current, non-smokerformer, current, non-smoker
Participants(Control) Type NSCLC post-surgery NSCLC post-surgery
Number2932
Gender (M,F)11,1812,20
Mean age (range) (M,F)63.8 ± 7.063.8 ± 7.0
Smoking statusformer, current, non-smokerformer, current, non-smoker

Data processing and metabolite identification

Data processing software MassHunter, Mass Profiler Professional
Database search HMDB, METLIN

Statistical analysis

Differential analysis method Pair 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
2-propylpent-3-enoic acid 50.00 <0.0001
13,14-Dihydro PGE1/Prostaglandin F1a 5.00 0.05
2-hexenoylcarnitine 16.00 0.01
2-octenoylcarnitine 3.00 0.03
chenodeoxycholic 28.00 5.00e-04
deoxycholic acid glycine conjugate 28.00 5.00e-04
glycoursodeoxycholic acid 28.00 5.00e-04
cholic acid 4.00 0.03
cis-5-Tetradecenoylcarnitine 4.00 0.03
decanoylcarnitine 2.00 1.00e-04
dodecanoylcarnitine 6.00 9.00e-04
L-carnitine 3.00 <0.0001
L-octanoylcarnitine 2.00 8.00e-04
LysoPC(P-18:1) 3.00 0.03
PG(18:1/18:2) 6.00 8.70e-03
PI(16:0/18:1) 7.00 2.00e-04
4-guanidinobutanoic acid 4.00 0.03
isodesmosine 19.00 0.04
L-isoleucyl-L-proline 2.00 5.00e-04
myo-inositol 2.00 2.00e-04
glyceraldehyde 2.00 1.00e-04
beta-cortol 8.00 0.01
5-Acetylamino-6-formylamino-3-methyluracil 3.00 0.03
4-hydroxycyclohexylcarboxylic acid 3.00 <0.0001
guanidinosuccinic acid 3.00 0.02
proline betaine 2.00 0.02
androstanediol 54.00 <0.0001
dopamine 5.00 <0.0001
epinephrine 134.00 <0.0001
androstenedione 8.00 0.02
tetrahydrobiopterin/sapropterin (BH4, THB) 8.00 3.10e-03
N-desmethylaminopyrine 10.00 3.00e-04
isopentenyladenine 31.00 1.00e-04
aspartyl glycine 50.00 6.00e-04
Asymmetric dimethylarginine (ADMA) 16.00 0.04
hypoglycin 442.00 <0.0001
L-glutamic acid n-butyl ester 65.00 9.00e-04
N(alpha)-t-Butoxycarbonyl-L-leucine 161.00 <0.0001
Pro Leu 625.00 <0.0001
1-methyladenine 59.00 <0.0001
3-methyluric acid 198.00 <0.0001
N6-methyladenosine 27.00 8.50e-03
fumaric acid 17.00 0.01
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
2-propylpent-3-enoic acid
13,14-Dihydro PGE1/Prostaglandin F1a
2-hexenoylcarnitine
2-octenoylcarnitine
chenodeoxycholic
deoxycholic acid glycine conjugate
glycoursodeoxycholic acid
cholic acid
cis-5-Tetradecenoylcarnitine
decanoylcarnitine
dodecanoylcarnitine
L-carnitine
L-octanoylcarnitine
LysoPC(P-18:1)
PG(18:1/18:2)
PI(16:0/18:1)
4-guanidinobutanoic acid
isodesmosine
L-isoleucyl-L-proline
myo-inositol
glyceraldehyde
beta-cortol
5-Acetylamino-6-formylamino-3-methyluracil
4-hydroxycyclohexylcarboxylic acid
guanidinosuccinic acid
proline betaine
androstanediol
dopamine
epinephrine
androstenedione
tetrahydrobiopterin/sapropterin (BH4, THB)
N-desmethylaminopyrine
isopentenyladenine
aspartyl glycine
Asymmetric dimethylarginine (ADMA)
hypoglycin
L-glutamic acid n-butyl ester
N(alpha)-t-Butoxycarbonyl-L-leucine
Pro Leu
1-methyladenine
3-methyluric acid
N6-methyladenosine
fumaric acid

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