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Citation Information


Analytical methods
Comparative study #1 #2
Chromatography LC LC
Ion source ESI ESI
Positive/Negative mode negative positive
Mass analyzer Q-Orbitrap Q-Orbitrap
Identification level MS/MS MS/MS

Sample information
Comparative study #1 #2
Country China China
Specimen plasma plasma
Marker function diagnosis diagnosis
Participants(Case) Cancer type lung cancer lung cancer
Stage––
Number3131
Gender (M,F)19, 1219, 12
Mean age (range) (M,F)28-6428-64
Smoking status––
Participants(Control) Type healthy healthy
Number35.035.0
Gender (M,F)24, 1124, 11
Mean age (range) (M,F)23-6023-60
Smoking status––

Data processing and metabolite identification
Data processing software XCMS
Database search OSI-SMMS

Statistics and concentration information
Differential analysis method OPLS-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
5-pregnane-3,20-dione – – – – 0.415479209 0.03737452 – 1.581416078
2-aminopropanol – – – – 0.44040153 0.018410496 – 1.478057758
L-tyrosine – – – – 1.245820884 0.01320715 – 1.303787108
hydroxyphenyllactic acid – – – – 1.295350147 0.010051256 – 1.299205089
3-methylcrotonyl glycine – – – – 0.287351272 0.009854803 – 1.589611045
glycoursodeoxycholic acid – – – – 1.700960285 0.008749063 – 1.201569872
glycoursodeoxycholic acid – – – – 1.876314921 0.007349588 – 1.264252383
cholesteryl laurate – – – – 0.826107645 0.006373954 – 1.217285682
D-Glu – V – – 0.421108896 0.004054526 – 1.748671325
Dl-P-hydroxyphenyl lactic acid – – – – 1.323866602 0.004044825 – 1.399169427
D-pantothenic acid – – – – 0.727377226 0.00367764 – 1.303604931
dodecylamine – – – – 0.85706084 0.001824798 – 1.483622325
2-methylmercaptobenzothiazole – – – – 0.889589966 0.001681058 – 1.224463159
cis-11,14-eicosadienoic acid – – – – 0.660491997 0.001675464 – 1.512008485
3-carboxybenzadehyde – – – – 1.254857949 0.00149003 – 1.42112953
stearamide – – – – 1.462385265 0.001424559 – 1.288763243
calcifediol – – – – 0.755455381 0.001286877 – 1.321397073
pyroglutamic acid – – – – 0.694724052 0.000946801 – 1.722675621
7z,10z,13z-hexadecatrienoic acid – – – – 0.545164249 0.000795892 – 1.459792894
malic acid – – – – 0.690930505 0.000749386 – 1.414421201
D(-)-arginine – – – – 1.302705232 0.000455747 – 1.288341008
cis-8,11,14-eicosatrienoic acid – – – – 0.63649831 0.00044142 – 1.42041064
All-cis-4,7,10,13,16-docosapentaenoic acid – – – – 0.534849795 0.000421658 – 1.587974127
docosahexaenoic acid – – – – 0.57646401 0.000273125 – 1.6699338
6-thioxanthine – – – – 1.364016088 0.000242097 – 1.270514797
inosine – – – – 0.027173159 0.00019946 – 2.009511896
2,3-dihydroxybenzoic acid – – – – 1.534582177 0.00017606 – 1.524855204
canthaxanthine – – – – 0.53040919 0.000128243 – 1.681768078
phenylalanine – – – – 1.582829571 0.000114873 – 1.321042679
uridine – – – – 0.678407802 0.000110994 – 1.837043807
8(R)-hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid – – – – 0.272021655 0.000108324 – 2.330052744
Phe-Phe – – – – 0.493355581 0.0000942322 – 1.819868675
4-pyridoxate – V – – 0.661078952 0.0000746679 – 1.314529694
D-mannose – – – – 1.354467152 0.0000698593 – 1.816157601
alpha-pinene – – – – 0.878106567 0.0000550723 – 1.738504047
10-hydroxydecanoic acid – – – – 0.548424223 0.0000393911 – 1.849863176
inosine – – – – 0.201411207 0.0000064414 – 2.336002592
arachidonic acid – – – – 0.544997905 0.00000510525 – 1.97396854
L-cysteine-glutathione gisulfide – – – – 3.19338309 0.00000200993 – 1.944981349
10-undecenoic acid – – – – 0.443330387 0.00000191015 – 2.138219656
threonate – – – – 0.572612662 0.00000102323 – 2.057371232
L-pyroglutamic acid – – – – 0.515379615 0.00000079959 – 2.070554307
xanthine – V – – 0.797313073 0.000000312694 – 1.894062845
hypoxanthine – – – – 0.240092536 0.000000212398 – 2.691477624
hypoxanthine – – – – 0.2794885 0.000000182856 – 2.434019335
N-oleoylethanolamine – – – – 0.050983505 0.000000106882 – 2.559131211
D-(+)-Malic acid – – – – 0.642011412 0.0000000916168 – 2.031293883
N-acetyl-5-hydroxytryptamine – – – – 0.018885012 0.0000000536577 – 2.437850449
butylamine – – – – 0.40517454 0.0000000237637 – 2.082762857
3-aminopentanedioic acid – – – – 0.560226725 0.0000000220851 – 2.128440434
glycerophosphoric acid – – – – 0.321746844 0.0000000116738 – 2.591199813
Dl-glutamic acid – – – – 0.543732383 0.0000000115301 – 2.167167711
2, 4-diacetylphloroglucinol – – – – 2.782323957 0.0000000000116835 – 2.650923461
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
5-pregnane-3,20-dione – – – – – – –
2-aminopropanol – – – – – – –
L-tyrosine – – – – – – –
hydroxyphenyllactic acid – – – – – – –
3-methylcrotonyl glycine – – – – – – –
glycoursodeoxycholic acid – – – – – – –
glycoursodeoxycholic acid – – – – – – –
cholesteryl laurate – – – – – – –
D-Glu – V – – – – –
Dl-P-hydroxyphenyl lactic acid – – – – – – –
D-pantothenic acid – – – – – – –
dodecylamine – – – – – – –
2-methylmercaptobenzothiazole – – – – – – –
cis-11,14-eicosadienoic acid – – – – – – –
3-carboxybenzadehyde – – – – – – –
stearamide – – – – – – –
calcifediol – – – – – – –
pyroglutamic acid – – – – – – –
7z,10z,13z-hexadecatrienoic acid – – – – – – –
malic acid – – – – – – –
D(-)-arginine – – – – – – –
cis-8,11,14-eicosatrienoic acid – – – – – – –
All-cis-4,7,10,13,16-docosapentaenoic acid – – – – – – –
docosahexaenoic acid – – – – – – –
6-thioxanthine – – – – – – –
inosine – – – – – – –
2,3-dihydroxybenzoic acid – – – – – – –
canthaxanthine – – – – – – –
phenylalanine – – – – – – –
uridine – – – – – – –
8(R)-hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid – – – – – – –
Phe-Phe – – – – – – –
4-pyridoxate – V – – – – –
D-mannose – – – – – – –
alpha-pinene – – – – – – –
10-hydroxydecanoic acid – – – – – – –
inosine – – – – – – –
arachidonic acid – – – – – – –
L-cysteine-glutathione gisulfide – – – – – – –
10-undecenoic acid – – – – – – –
threonate – – – – – – –
L-pyroglutamic acid – – – – – – –
xanthine – V – – – – –
hypoxanthine – – – – – – –
hypoxanthine – – – – – – –
N-oleoylethanolamine – – – – – – –
D-(+)-Malic acid – – – – – – –
N-acetyl-5-hydroxytryptamine – – – – – – –
butylamine – – – – – – –
3-aminopentanedioic acid – – – – – – –
glycerophosphoric acid – – – – – – –
Dl-glutamic acid – – – – – – –
2, 4-diacetylphloroglucinol – – – – – – –

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