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

Sample information
Comparative study #1
Country China
Specimen Serum
Marker function diagnosis
Participants(Case) Cancer type LCC, ADC, SCC, SCLC
StageI, II, III, IV
Number39
Gender (M,F)21, 23
Mean age (range) (M,F)–
Smoking status–
Participants(Control) Type healthy control
Number40
Gender (M,F)18, 27
Mean age (range) (M,F)–
Smoking status–

Data processing and metabolite identification
Data processing software XCMS, CAMERA, metaX
Database search KEGG, HMDB

Statistical analysis
Differential analysis method Student’s t-test, PLS-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
12S-HHT – – – 4.34 1.09e-06 – 3.84
LysoPC 14:0 – – – 3.68 1.73e-07 – 3.52
beta-Santalyl acetate – – – 3.37 1.24e-06 – 3.41
LysoPC 16:1 – – – 3.16 5.06e-07 – 3.29
3-cyclohexyl-1,1-dimethylurea – – – 3.12 1.49e-12 – 4.67
acetyl-DL-carnitine – – – 2.96 1.34e-05 – 2.89
docosatrienoic acid – – – 2.85 5.11e-13 – 4.06
Plasmenyl-PC 16:0; PC(P-14:0/2:0) – – – 2.84 1.01e-07 – 3.23
LysoPE 18:3 – – – 2.64 7.16e-08 – 3.14
8Z,14Z-Eicosadienoic acid – – – 2.42 4.10e-03 – 1.79
5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid, 1,5-lactone – – – 2.40 2.12e-04 – 2.67
LysoPE 18:2 – – – 2.32 1.76e-07 – 2.97
desmethylofloxacin – – – 2.31 0.03 – 1.30
PC 9:0; PC(4:0/5:0) – – – 2.24 9.40e-10 – 3.23
LysoPA 18:2; LysoPA 18:2 – – – 2.24 7.19e-04 – 2.28
LysoPC 18:3 – – – 2.20 1.07e-06 – 2.75
LysoPE 22:6 – – – 2.18 1.31e-05 – 2.67
LysoPE 20:3 – – – 2.17 1.59e-07 – 2.85
linoleoylcarnitine – – – 2.14 1.83e-09 – 3.08
LysoPE 18:1 – – – 2.11 1.33e-07 – 2.85
dehydrocarpaine I – – – 2.10 7.07e-04 – 2.09
TG 62:17; TG(18:4/22:6/22:7) – – – 2.07 1.67e-06 – 2.65
LysoPE 22:5 – – – 2.06 1.87e-03 – 1.91
TG 66:21; TG(22:7/22:7/22:7) – – – 2.04 2.29e-05 – 2.52
Plasmenyl-PE 18:0; PE(P-15:0/3:0) – – – 2.03 1.47e-05 – 2.45
11.alpha.-Hydroxyprogesterone .beta.-D-glucuronide – – – 2.02 1.57e-09 – 3.01
LysoPE 16:0 – – – 2.01 2.64e-08 – 2.86
omega.-3 Arachidonic acid methyl ester – – – 2.01 3.37e-05 – 2.48
acrolein – – – 1.98 7.54e-08 – 2.76
Trp-Leu – – – 1.96 1.45e-13 – 3.32
riboflavin – – – 1.93 7.98e-03 – 1.65
5-hexyltetrahydro-2-furanoctanoic acid – – – 1.92 3.88e-07 – 2.71
Neurine – – – 1.90 6.78e-09 – 2.96
Trp-Glu – – – 1.90 3.86e-10 – 2.95
LysoPC 15:0 – – – 1.89 7.86e-05 – 2.20
8-HETrE – – – 1.88 5.47e-03 – 1.94
LysoPE 20:4 – – – 1.88 1.49e-07 – 2.65
PC(16:0/20:3(5Z,8Z,11Z)) – – – 1.88 4.40e-03 – 1.51
12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid – – – 1.87 0.01 – 1.96
ormosanine – – – 1.87 3.76e-09 – 2.71
LysoPC 22:5 – – – 1.85 4.36e-05 – 2.28
L-propionylcarnitine – – – 1.83 5.51e-04 – 2.14
LysoPC 20:5 – – – 1.83 0.01 – 1.94
oleoyl-L-carnitine – – – 1.83 5.79e-06 – 2.42
pyruvic acid – – – 1.83 3.81e-06 – 2.39
7-hydroxyquetiapine – – – 1.80 1.63e-04 – 2.15
LysoPC 22:6 – – – 1.78 2.15e-03 – 1.90
N-lactoyl-leucine – – – 1.76 2.21e-04 – 2.13
PC(18:3(6Z,9Z,12Z)/16:0) – – – 1.75 0.01 – 1.64
germbudine – – – 1.74 6.40e-08 – 2.50
LysoPE 18:0 – – – 1.72 1.17e-04 – 2.12
ent-16b,19-Kauranediol 19-acetate – – – 1.72 8.22e-03 – 1.91
LysoPC 20:3 – – – 1.71 9.32e-07 – 2.33
8(9)-epoxy-5Z,11Z,14Z-eicosatrienoic acid – – – 1.70 1.11e-05 – 2.32
Plasmenyl-PC 18:0; PC(P-14:0/4:0) – – – 1.69 4.95e-07 – 2.34
palmitoylcarnitine – – – 1.68 1.08e-06 – 2.33
(S)-Reticuline – – – 1.68 1.62e-04 – 2.00
linoleic acid – – – 1.68 6.17e-03 – 1.73
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine – – – 1.67 5.34e-03 – 1.54
adipoyl-L-carnitine – – – 1.67 2.01e-04 – 2.02
acylcarnitine 18:3 – – – 1.66 7.05e-06 – 2.24
methyl .gamma.-linolenate – – – 1.66 3.68e-03 – 1.56
cocaine – – – 1.65 1.51e-04 – 2.36
irbesartan – – – 1.65 2.69e-07 – 2.34
11,14,17-eicosatrienoic acid, (Z,Z,Z)- – – – 1.64 2.09e-05 – 2.13
LysoPC 17:1 – – – 1.63 2.08e-05 – 2.03
1-(3-(Trifluoromethyl)phenyl)piperazine – – – 1.62 4.34e-04 – 1.81
pyroglutamic acid – – – 1.62 1.28e-05 – 2.16
drofenine – – – 1.62 2.69e-10 – 2.53
glutamyltryptophan – – – 1.61 3.63e-05 – 2.32
3-tert-Butyl-4-hydroxyanisole – – – 1.61 1.33e-03 – 1.89
acylcarnitine 20:3 – – – 1.60 1.80e-04 – 2.04
6-(3-Dimethylaminopropionyl)forskolin – – – 1.59 3.08e-03 – 1.66
acylcarnitine 16:1 – – – 1.59 1.80e-03 – 1.75
LysoPC 20:4 – – – 1.59 5.36e-04 – 1.95
butaprost (free acid) – – – 1.59 0.03 – 1.49
4-methylumbelliferone – – – 1.58 1.24e-04 – 1.96
LysoPC 18:0 – – – 1.57 5.16e-03 – 1.57
LysoPS 20:4; LysoPS 20:4 – – – 1.56 2.97e-06 – 2.25
stearamide – – – 1.56 0.03 – 1.30
LysoPC 16:0 – – – 1.56 7.60e-07 – 2.12
acylcarnitine 20:2 – – – 1.55 7.58e-06 – 2.02
chloridazone-methyl-desphenyl – – – 1.54 2.19e-05 – 2.03
PC(18:2(9Z,12Z)/18:2(9Z,12Z)) – – – 1.54 0.04 – 1.37
2S-Amino-4E-octadecene-1,3S-diol – – – 1.54 3.25e-06 – 2.00
9-oxoprosta-10,12Z,14E-trienoic acid – – – 1.53 5.55e-03 – 1.57
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol – – – 1.52 2.91e-03 – 1.57
methyl dihydrojasmonate – – – 1.52 9.17e-03 – 1.33
perfluoroundecanoic acid – – – 1.52 0.04 – 1.45
drostanolone – – – 1.52 2.39e-03 – 1.62
acylcarnitine 20:1 – – – 1.50 4.80e-03 – 1.65
3-decen-2-one – – – 1.50 7.72e-03 – 1.84
Plasmenyl-PC 44:5; PC(P-22:0/22:5) – – – 1.50 2.37e-04 – 1.76
8-isoprostaglandin E2 – – – 0.66 1.26e-03 – 2.02
hypoxanthine – – – 0.66 1.19e-03 – 3.09
2-butyl-4-methylphenol – – – 0.66 7.78e-04 – 2.27
AcylGlcADG 66:18; AcylGlcADG(22:6/22:6/22:6) – – – 0.66 6.04e-09 – 2.36
isopropyl tiglate – – – 0.64 2.10e-03 – 2.09
indoxyl sulfate – – – 0.63 7.97e-03 – 2.04
paraxanthine – – – 0.63 0.03 – 2.26
decanoyl-L-Carnitine – – – 0.63 7.68e-04 – 2.35
octanoylcarnitine – – – 0.62 8.04e-04 – 2.17
theobromine – – – 0.60 8.60e-03 – 3.03
inosine – – – 0.60 1.52e-03 – 3.25
5.alpha.-Androstan-3.beta.-ol-17-one sulfate – – – 0.59 3.80e-03 – 2.58
acylcarnitine 13:1 – – – 0.59 6.36e-04 – 1.98
cyclamate – – – 0.58 0.03 – 2.07
1,2,3-Trihydroxybenzene – – – 0.57 0.04 – 2.01
trandolaprilat – – – 0.57 0.03 – 1.66
perfluorooctanoic acid – – – 0.56 1.31e-03 – 2.65
acylcarnitine 11:0 – – – 0.56 2.75e-06 – 2.57
acylcarnitine 13:0 – – – 0.56 3.36e-03 – 1.99
O2'-4a-cyclic-tetrahydrobiopterin – – – 0.55 2.90e-05 – 2.63
3,4,5-trimethoxycinnamic acid – – – 0.55 5.16e-03 – 2.22
catechol – – – 0.54 2.12e-03 – 2.57
pyrocatechol sulfate – – – 0.52 1.92e-03 – 2.80
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline – – – 0.50 1.36e-03 – 2.70
His-Thr – – – 0.49 1.57e-03 – 2.78
D8'-Merulinic acid A – – – 0.48 8.68e-03 – 1.99
2,4-dihydroxyacetophenone 5-sulfate – – – 0.40 5.56e-03 – 2.17
perfluorohexane sulfonic acid – – – 0.39 2.94e-04 – 2.87
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
12S-HHT – – – – – –
LysoPC 14:0 – – 0.895 – – –
beta-Santalyl acetate – – – – – –
LysoPC 16:1 – – – – – –
3-cyclohexyl-1,1-dimethylurea – – – – – –
acetyl-DL-carnitine – – – – – –
docosatrienoic acid – – – – – –
Plasmenyl-PC 16:0; PC(P-14:0/2:0) – – – – – –
LysoPE 18:3 – – 0.908 – – –
8Z,14Z-Eicosadienoic acid – – – – – –
5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid, 1,5-lactone – – – – – –
LysoPE 18:2 – – – – – –
desmethylofloxacin – – – – – –
PC 9:0; PC(4:0/5:0) – – – – – –
LysoPA 18:2; LysoPA 18:2 – – – – – –
LysoPC 18:3 – – 0.893 – – –
LysoPE 22:6 – – – – – –
LysoPE 20:3 – – – – – –
linoleoylcarnitine – – – – – –
LysoPE 18:1 – – – – – –
dehydrocarpaine I – – – – – –
TG 62:17; TG(18:4/22:6/22:7) – – – – – –
LysoPE 22:5 – – – – – –
TG 66:21; TG(22:7/22:7/22:7) – – – – – –
Plasmenyl-PE 18:0; PE(P-15:0/3:0) – – – – – –
11.alpha.-Hydroxyprogesterone .beta.-D-glucuronide – – – – – –
LysoPE 16:0 – – – – – –
omega.-3 Arachidonic acid methyl ester – – – – – –
acrolein – – – – – –
Trp-Leu – – – – – –
riboflavin – – – – – –
5-hexyltetrahydro-2-furanoctanoic acid – – – – – –
Neurine – – – – – –
Trp-Glu – – – – – –
LysoPC 15:0 – – – – – –
8-HETrE – – – – – –
LysoPE 20:4 – – – – – –
PC(16:0/20:3(5Z,8Z,11Z)) – – – – – –
12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid – – – – – –
ormosanine – – – – – –
LysoPC 22:5 – – – – – –
L-propionylcarnitine – – – – – –
LysoPC 20:5 – – – – – –
oleoyl-L-carnitine – – – – – –
pyruvic acid – – – – – –
7-hydroxyquetiapine – – – – – –
LysoPC 22:6 – – – – – –
N-lactoyl-leucine – – – – – –
PC(18:3(6Z,9Z,12Z)/16:0) – – – – – –
germbudine – – – – – –
LysoPE 18:0 – – – – – –
ent-16b,19-Kauranediol 19-acetate – – – – – –
LysoPC 20:3 – – – – – –
8(9)-epoxy-5Z,11Z,14Z-eicosatrienoic acid – – – – – –
Plasmenyl-PC 18:0; PC(P-14:0/4:0) – – – – – –
palmitoylcarnitine – – – – – –
(S)-Reticuline – – – – – –
linoleic acid – – – – – –
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine – – – – – –
adipoyl-L-carnitine – – – – – –
acylcarnitine 18:3 – – – – – –
methyl .gamma.-linolenate – – – – – –
cocaine – – – – – –
irbesartan – – – – – –
11,14,17-eicosatrienoic acid, (Z,Z,Z)- – – – – – –
LysoPC 17:1 – – – – – –
1-(3-(Trifluoromethyl)phenyl)piperazine – – – – – –
pyroglutamic acid – – – – – –
drofenine – – – – – –
glutamyltryptophan – – – – – –
3-tert-Butyl-4-hydroxyanisole – – – – – –
acylcarnitine 20:3 – – – – – –
6-(3-Dimethylaminopropionyl)forskolin – – – – – –
acylcarnitine 16:1 – – – – – –
LysoPC 20:4 – – – – – –
butaprost (free acid) – – – – – –
4-methylumbelliferone – – – – – –
LysoPC 18:0 – – – – – –
LysoPS 20:4; LysoPS 20:4 – – – – – –
stearamide – – – – – –
LysoPC 16:0 – – – – – –
acylcarnitine 20:2 – – – – – –
chloridazone-methyl-desphenyl – – – – – –
PC(18:2(9Z,12Z)/18:2(9Z,12Z)) – – – – – –
2S-Amino-4E-octadecene-1,3S-diol – – – – – –
9-oxoprosta-10,12Z,14E-trienoic acid – – – – – –
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol – – – – – –
methyl dihydrojasmonate – – – – – –
perfluoroundecanoic acid – – – – – –
drostanolone – – – – – –
acylcarnitine 20:1 – – – – – –
3-decen-2-one – – – – – –
Plasmenyl-PC 44:5; PC(P-22:0/22:5) – – – – – –
8-isoprostaglandin E2 – – – – – –
hypoxanthine – – 0.769 – – –
2-butyl-4-methylphenol – – – – – –
AcylGlcADG 66:18; AcylGlcADG(22:6/22:6/22:6) – – 0.906 – – –
isopropyl tiglate – – – – – –
indoxyl sulfate – – – – – –
paraxanthine – – – – – –
decanoyl-L-Carnitine – – – – – –
octanoylcarnitine – – – – – –
theobromine – – – – – –
inosine – – – – – –
5.alpha.-Androstan-3.beta.-ol-17-one sulfate – – – – – –
acylcarnitine 13:1 – – – – – –
cyclamate – – – – – –
1,2,3-Trihydroxybenzene – – – – – –
trandolaprilat – – – – – –
perfluorooctanoic acid – – – – – –
acylcarnitine 11:0 – – 0.854 – – –
acylcarnitine 13:0 – – – – – –
O2'-4a-cyclic-tetrahydrobiopterin – – – – – –
3,4,5-trimethoxycinnamic acid – – – – – –
catechol – – – – – –
pyrocatechol sulfate – – – – – –
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline – – – – – –
His-Thr – – – – – –
D8'-Merulinic acid A – – – – – –
2,4-dihydroxyacetophenone 5-sulfate – – – – – –
perfluorohexane sulfonic acid – – – – – –

Paper graphical summary