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Citation Information


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

Sample information
Comparative study #1 #2 #3 #4 #5 #6
Country Poland Poland Poland Poland Poland Poland
Specimen Tissue Tissue Tissue Plasma Plasma Plasma
Marker function diagnosis diagnosis diagnosis diagnosis diagnosis diagnosis
Participants(Case) Cancer type adenocarcinoma (ADC) squemous cell carcinoma (SCC) squemous cell carcinoma (SCC) adenocarcinoma (ADC) squemous cell carcinoma (SCC) squemous cell carcinoma (SCC)
StageI, II, IIII, II, IIII, II, IIII, II, IIII, II, IIII, II, III
Number335454323333
Gender (M,F)23, 1039, 1539, 1520, 1221, 1221, 12
Mean age (range) (M,F)64.77 ± 8.4464.45 ± 8.0264.45 ± 8.0264.16 ± 6.9164.45 ± 8.7764.45 ± 8.77
Smoking status––––––
Participants(Control) Type healthy control healthy control adenocarcinoma (ADC) healthy control healthy control adenocarcinoma (ADC)
Number202033202032
Gender (M,F)13, 713, 723, 1013, 713, 720, 12
Mean age (range) (M,F)61.5 ± 12.0661.5 ± 12.0664.77 ± 8.4461.5 ± 12.0661.5 ± 12.0664.16 ± 6.91
Smoking status––––––

Data processing and metabolite identification
Data processing software Mass Hunter Qualitative Analysis Software, Mass Profiler Professional
Database search METLIN, KEGG, LIPIDMAPS, and HMDB

Statistical analysis
Differential analysis method Mann–Whitney U-test and Benjamini–Hochberg false discovery rate, partial least squares discriminant analysis (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
arginine – – – – 0.02 – –
glutamic acid – – – – 6.95e-03 – –
glutamic acid – – – – 0.03 – –
glutamic acid – – – – 5.85e-03 – –
glutamine – – – – 0.04 – –
histidine – – – – 3.35e-05 – –
histidine – – – – 1.48e-03 – –
histidine – – – – 7.84e-04 – –
leucine/isoleucine – – – – 1.88e-03 – –
phenylalanine – – – – 2.08e-05 – –
proline – – – – 1.24e-04 – –
proline – – – – 1.93e-04 – –
proline – – – – 2.16e-04 – –
tryphophan – – – – 2.25e-06 – –
tyrosine – – – – 0.05 – –
methylhistidine – – – – 3.71e-03 – –
acetylaspartic acid – – – – 1.54e-03 – –
pyroglutamic acid – – – – 1.27e-03 – –
pyroglutamic acid – – – – 0.03 – –
taurine – – – – 8.18e-04 – –
taurine – – – – 1.58e-03 – –
taurine – – – – 3.83e-03 – –
glutathione – – – – 0.02 – –
glutathione – – – – 9.47e-03 – –
glutathione – – – – 5.15e-04 – –
guanosine – – – – 0.03 – –
guanosine monophosphate – – – – 3.27e-08 – –
inosine – – – – 5.96e-03 – –
uracil – – – – 6.61e-04 – –
uridine monophosphate (UMP) – – – – 6.90e-08 – –
uridine diphosphate glucose – – – – 1.73e-05 – –
adenosine monophosphate – – – – 6.76e-05 – –
methylthioadenosine – – – – 2.12e-04 – –
methylthioadenosine – – – – 2.70e-04 – –
oxidized glutathione – – – – 3.69e-05 – –
xantine – – – – 0.01 – –
hypoxanthine – – – – 1.02e-03 – –
L-threonic acid/hypoxanthine – – – – 3.21e-03 – –
lactic acid – – – – 0.02 – –
aminobutyric acid – – – – 3.37e-03 – –
acetylneuraminic acid – – – – 0.02 – –
Dipicolinic acid (DPA) – – – – 2.12e-06 – –
lactic acid – – – – 5.62e-06 – –
malic acid – – – – 3.46e-05 – –
uric acid – – – – 5.03e-03 – –
AMDA – – – – 3.87e-03 – –
bilirubin – – – – 5.82e-05 – –
bilirubin – – – – 4.12e-05 – –
creatinine – – – – 2.32e-03 – –
creatine – – – – 1.62e-04 – –
creatine – – – – 3.53e-03 – –
dihydrothymine – – – – 0.04 – –
dimethylglycine – – – – 4.23e-03 – –
ethanolamine phosphate – – – – 3.20e-05 – –
ethanolamine phosphate – – – – 4.19e-06 – –
phosphoethanolamine – – – – 2.38e-04 – –
niacinamide – – – – 4.27e-05 – –
nicotinamide – – – – 3.31e-04 – –
stearamide – – – – 0.03 – –
trimethylamine – – – – 0.04 – –
glucose-6-phosphate – – – – 0.03 – –
diacetylspermine – – – – 2.75e-03 – –
acetylspermidine – – – – 1.62e-05 – –
phytosphingosine – – – – 0.02 – –
sphingosine – – – – 9.20e-03 – –
sphingosine – – – – 2.17e-03 – –
Glycerophospho-N-hexadecenyl Ethanolamine – – – – 0.02 – –
adrenic acid – – – – 6.90e-03 – –
arachidonic acid – – – – 0.04 – –
arachidonic acid – – – – 0.02 – –
arachidonic acid – – – – 0.05 – –
docosahexaenoic acid – – – – 1.21e-03 – –
eicosadienoic acid – – – – 4.89e-05 – –
Eicosatrienoic acid (ETrE) – – – – 1.59e-05 – –
oleic acid – – – – 0.01 – –
palmitic acid – – – – 0.02 – –
arachidoyl carnitine – – – – 0.01 – –
arachidonoylcarnitine – – – – 0.02 – –
butyrylcarnitine – – – – 3.75e-04 – –
butyrylcarnitine – – – – 0.01 – –
eicosadienoylcarnitine – – – – 8.91e-03 – –
docosadienoylcarnitine – – – – 3.69e-03 – –
eicoseneoylcarnitine – – – – 5.29e-03 – –
heptadecanoyl carnitine – – – – 0.02 – –
hexadecanoylcarnitine – – – – 4.32e-03 – –
Hexadecenoylcarnitine – – – – 1.31e-03 – –
hydroxyhexanoylcarnitine – – – – 0.04 – –
hydroxyoctadecenoylcarnitine – – – – 0.02 – –
hydroxyvalerylcarnitine – – – – 1.49e-03 – –
octadecadienylcarnitine – – – – 0.01 – –
Octadecenoylcarnitine – – – – 0.01 – –
octanoylcarnitine – – – – 0.04 – –
Pentadecanoylcarnitine – – – – 6.69e-03 – –
stearoylcarnitine – – – – 6.21e-03 – –
tetradecanoylcarnitine – – – – 0.02 – –
Tetradecenoylcarnitine – – – – 9.99e-03 – –
valerylcarnitine – – – – 0.02 – –
Galactosylceramide (d18:1/16:0)/Glucosylceramide (d18:1/16:0) – – – – 1.63e-03 – –
LysoPA 18:1 – – – – 8.73e-04 – –
LysoPC 14:0 – – – – 0.03 – –
LysoPC 14:0 – – – – 0.04 – –
LysoPC 15:0 – – – – 1.81e-03 – –
LysoPC 15:0 – – – – 3.30e-03 – –
LysoPC 16:0 – – – – 9.75e-03 – –
LysoPC 16:0 sn1 – – – – 9.16e-03 – –
LysoPC 16:0 sn1 – – – – 0.01 – –
LysoPC 16:0 sn1 – – – – 0.01 – –
LysoPC 16:0 sn2 – – – – 0.03 – –
LysoPC 16:0 sn2 – – – – 0.03 – –
LysoPC 16:0 sn2 – – – – 0.02 – –
LysoPC 16:1 sn1 – – – – 3.92e-04 – –
LysoPC 16:1 sn2 – – – – 5.22e-03 – –
LysoPC 16:1 sn2 – – – – 0.01 – –
LysoPC 17:0 – – – – 0.02 – –
LysoPC 17:0 – – – – 0.04 – –
LysoPC 18:1 sn1 – – – – 0.03 – –
LysoPC 18:1 sn1 – – – – 0.02 – –
LysoPC 18:1 sn2 – – – – 4.44e-03 – –
LysoPC 18:2 – – – – 8.15e-03 – –
LysoPC 18:2 sn1 – – – – 0.01 – –
LysoPC 18:2 sn1 – – – – 7.28e-03 – –
LysoPC 18:2 sn2 – – – – 7.86e-04 – –
LysoPC 18:2 sn2 – – – – 1.06e-03 – –
LysoPC 20:2 – – – – 6.56e-03 – –
LysoPC 20:2 – – – – 8.06e-03 – –
LysoPC 20:3 – – – – 9.79e-03 – –
LysoPC 20:3 sn1 – – – – 9.05e-03 – –
LysoPC 20:3 sn2 – – – – 1.41e-04 – –
LysoPC 20:4 – – – – 0.02 – –
LysoPC 20:4 – – – – 8.08e-03 – –
LysoPC 22:6 sn1 – – – – 2.81e-03 – –
LysoPC 22:6 sn1 – – – – 5.54e-04 – –
LysoPC 22:6 sn2 – – – – 5.33e-05 – –
LysoPC 22:6 sn2 – – – – 4.01e-04 – –
LysoPE 18:2 sn2 – – – – 8.85e-04 – –
LysoPE 22:5 – – – – 0.01 – –
LysoPE P-16:0 – – – – 0.02 – –
LysoPE P-17:0 – – – – 0.03 – –
LysoPG 18:0 – – – – 0.05 – –
LysoPG 18:1 sn1 – – – – 0.02 – –
LysoPG 18:1 sn2 – – – – 1.28e-05 – –
LysoPG 18:2 – – – – 0.04 – –
LysoPG 20:4 – – – – 0.03 – –
LysoPG 22:6 – – – – 0.04 – –
LysoPI 16:0 – – – – 7.60e-03 – –
LysoPI 18:0 – – – – 0.04 – –
LysoPI 18:1 sn1 – – – – 8.12e-03 – –
LysoPI 18:2 – – – – 6.95e-03 – –
LysoPI 20:3 – – – – 0.03 – –
LysoPI 20:3 sn2 – – – – 8.79e-03 – –
LysoPI 20:4 sn2 – – – – 2.91e-04 – –
PC 14:0/18:2; PC 16:1/16:1 – – – – 8.89e-03 – –
PC 14:0/22:6 – – – – 1.20e-03 – –
PC 15:0/20:4 – – – – 0.02 – –
PC 16:0/18:2 – – – – 0.01 – –
PC 16:1/20:4 – – – – 9.46e-03 – –
PC 16:1/22:6 – – – – 3.44e-04 – –
PC 17:0/20:4 – – – – 0.03 – –
PC 18:0/22:6 – – – – 8.74e-03 – –
PC 18:1/22:6 – – – – 3.17e-03 – –
PC 18:1/22:6 – – – – 3.32e-03 – –
PC 18:2/22:6 – – – – 0.02 – –
PC 18:2/22:6 – – – – 0.04 – –
PC 20:4/14:0 – – – – 0.03 – –
PC 20:4/22:4 – – – – 4.77e-04 – –
PC 29:0 – – – – 0.02 – –
PC 34:1 Plasm – – – – 3.31e-03 – –
PC 35:1 – – – – 9.01e-03 – –
PC 35:5 – – – – 1.70e-03 – –
PC 36:6 – – – – 5.45e-04 – –
PC 38:3 – – – – 4.77e-03 – –
PC 38:3 – – – – 0.01 – –
PC 38:5 – – – – 5.07e-03 – –
PC 38:5 – – – – 0.01 – –
PC 40:6 – – – – 0.02 – –
PC 40:6 Plasm – – – – 0.04 – –
PC 40:8 – – – – 3.22e-03 – –
PC 40:9 – – – – 2.10e-03 – –
PC 42:8 – – – – 0.01 – –
PC P-18:0/22:6 – – – – 0.03 – –
PC P-18:1/20:4 – – – – 0.02 – –
PE 16:0/22:6 – – – – 0.03 – –
PE 17:0/20:4 – – – – 1.16e-03 – –
PE 32:2 – – – – 0.03 – –
PE 36:5 – – – – 5.83e-04 – –
SM 32:1 – – – – 4.03e-03 – –
SM 35:1 – – – – 0.02 – –
SM 35:1 – – – – 3.14e-03 – –
SM (d18:1/18:0) – – – – 4.12e-03 – –
SM(d18:0/16:0) – – – – 6.36e-03 – –
SM(d18:1/12:0) – – – – 3.33e-04 – –
SM(d18:1/12:0) – – – – 1.58e-04 – –
SM(d18:2/14:0) – – – – 8.32e-03 – –
SM(d18:2/14:0) – – – – 0.02 – –
SM(d18:2/15:0) – – – – 0.01 – –
glutamic acid – – – – 1.28e-04 – –
glutamic acid – – – – 1.95e-03 – –
glutamic acid – – – – 0.02 – –
glutamine – – – – 0.02 – –
histidine – – – – 0.01 – –
histidine – – – – 4.04e-03 – –
histidine – – – – 0.02 – –
leucine – – – – 1.57e-03 – –
leucine/isoleucine – – – – 7.42e-03 – –
phenylalanine – – – – 2.01e-04 – –
phenylalanine – – – – 2.82e-03 – –
proline – – – – 2.01e-03 – –
proline – – – – 9.96e-04 – –
proline – – – – 9.59e-05 – –
tryphophan – – – – 2.92e-06 – –
tyrosine – – – – 0.03 – –
valine – – – – 1.39e-03 – –
methylhistidine – – – – 4.08e-03 – –
acetylaspartic acid – – – – 0.03 – –
pyroglutamic acid – – – – 5.61e-03 – –
hydroxyglutaric acid – – – – 8.60e-04 – –
betaina – – – – 2.94e-03 – –
betaine – – – – 0.03 – –
taurine – – – – 0.02 – –
glutathione – – – – 2.32e-03 – –
glutathione – – – – 1.06e-03 – –
glutathione – – – – 7.97e-04 – –
guanosine – – – – 3.26e-04 – –
guanosine monophosphate – – – – 1.73e-07 – –
uracil – – – – 0.02 – –
uridine monophosphate (UMP) – – – – 2.26e-06 – –
uridine diphosphate glucose – – – – 5.65e-04 – –
adenosine monophosphate – – – – 1.22e-06 – –
methylthioadenosine – – – – 1.49e-03 – –
methylthioadenosine – – – – 2.57e-04 – –
oxidized glutathione – – – – 5.65e-04 – –
xantine – – – – 4.96e-04 – –
hypoxanthine – – – – 1.26e-03 – –
lactic acid – – – – 0.01 – –
aminobutyric acid – – – – 7.76e-04 – –
lactic acid – – – – 7.25e-06 – –
malic acid – – – – 6.18e-04 – –
AMDA – – – – 8.38e-04 – –
bilirubin – – – – 3.86e-06 – –
bilirubin – – – – 4.85e-08 – –
creatinine – – – – 2.88e-05 – –
creatine – – – – 4.68e-04 – –
creatine – – – – 5.07e-06 – –
dihydrothymine – – – – 0.01 – –
dimethylglycine – – – – 0.02 – –
ethanolamine phosphate – – – – 1.67e-05 – –
ethanolamine phosphate – – – – 1.05e-04 – –
phosphoethanolamine – – – – 1.10e-03 – –
niacinamide – – – – 4.77e-05 – –
nicotinamide – – – – 5.44e-04 – –
acetylspermidine – – – – 9.69e-04 – –
phytosphingosine – – – – 3.27e-03 – –
sphingosine – – – – 0.04 – –
sphingosine – – – – 1.65e-04 – –
piperidine – – – – 3.64e-03 – –
adrenic acid – – – – 1.69e-05 – –
adrenic acid – – – – 5.84e-04 – –
docosahexaenoic acid – – – – 5.18e-03 – –
eicosadienoic acid – – – – 4.81e-06 – –
eicosapentaenoic acid – – – – 0.05 – –
Eicosatrienoic acid (ETrE) – – – – 1.83e-03 – –
acetylcarnitine – – – – 0.05 – –
arachidonoylcarnitine – – – – 0.02 – –
butyrylcarnitine – – – – 1.67e-03 – –
butyrylcarnitine – – – – 1.84e-03 – –
carnitine – – – – 0.02 – –
eicosadienoylcarnitine – – – – 9.22e-06 – –
docosadienoylcarnitine – – – – 2.98e-06 – –
eicoseneoylcarnitine – – – – 2.61e-04 – –
heptadecanoyl carnitine – – – – 1.23e-03 – –
hexadecanoylcarnitine – – – – 2.90e-04 – –
Hexadecenoylcarnitine – – – – 3.06e-04 – –
Hexadecenoylcarnitine – – – – 5.02e-03 – –
hydroxybutyrylcarnitine – – – – 2.63e-03 – –
hydroxyhexadecanoylcarnitine – – – – 0.02 – –
hydroxymyristoylcarnitine – – – – 7.02e-03 – –
hydroxyoctadecenoylcarnitine – – – – 1.97e-04 – –
hydroxyoctanoyl carnitine – – – – 0.02 – –
hydroxytetradecenoylcarnitine – – – – 1.05e-03 – –
hydroxyvalerylcarnitine – – – – 2.36e-06 – –
octadecadienylcarnitine – – – – 0.04 – –
octadecadienylcarnitine – – – – 1.06e-04 – –
Octadecenoylcarnitine – – – – 1.22e-04 – –
Octadecenoylcarnitine – – – – 3.78e-04 – –
octanoylcarnitine – – – – 0.04 – –
Pentadecanoylcarnitine – – – – 1.91e-05 – –
propionylcarnitine – – – – 0.02 – –
tetradecanoylcarnitine – – – – 9.08e-04 – –
Tetradecenoylcarnitine – – – – 8.98e-03 – –
Galactosylceramide (d18:1/16:0)/Glucosylceramide (d18:1/16:0) – – – – 4.38e-04 – –
LysoPC 15:0 – – – – 0.04 – –
LysoPC 15:0 – – – – 0.02 – –
LysoPC 16:1 Plasm – – – – 0.04 – –
LysoPC 16:1 sn1 – – – – 3.67e-04 – –
LysoPC 16:1 sn1 – – – – 0.02 – –
LysoPC 16:1 sn2 – – – – 2.55e-03 – –
LysoPC 16:1 sn2 – – – – 1.93e-03 – –
LysoPC 18:1 sn2 – – – – 2.22e-03 – –
LysoPC 18:1 sn2 – – – – 1.84e-04 – –
LysoPC 18:2 sn2 – – – – 4.49e-05 – –
LysoPC 18:2 sn2 – – – – 8.72e-05 – –
LysoPC 20:1 – – – – 3.90e-03 – –
LysoPC 20:2 – – – – 4.28e-07 – –
LysoPC 20:2 – – – – 1.41e-04 – –
LysoPC 20:3 – – – – 6.30e-03 – –
LysoPC 20:3 sn1 – – – – 9.29e-03 – –
LysoPC 20:3 sn2 – – – – 1.38e-05 – –
LysoPC 20:4 – – – – 0.02 – –
LysoPC 22:6 sn2 – – – – 2.78e-06 – –
LysoPC 22:6 sn2 – – – – 2.46e-06 – –
LysoPC O-16:1 / LysoPC P-16:0 – – – – 0.04 – –
LysoPE 16:0 sn1 – – – – 0.03 – –
LysoPE 16:0 sn1 – – – – 0.03 – –
LysoPE 16:0 sn2 – – – – 2.65e-03 – –
LysoPE 16:0 sn2 – – – – 0.04 – –
LysoPE 16:1 – – – – 7.91e-03 – –
LysoPE 18:0 sn2 – – – – 0.04 – –
LysoPE 18:2 sn2 – – – – 0.02 – –
LysoPE 20:4 – – – – 0.03 – –
LysoPE 22:6 – – – – 8.26e-03 – –
LysoPE P-17:0 – – – – 0.02 – –
LysoPG 18:0 – – – – 9.06e-03 – –
LysoPG 18:1 sn1 – – – – 2.93e-03 – –
LysoPG 18:1 sn2 – – – – 4.84e-03 – –
LysoPI 18:1 sn2 – – – – 0.04 – –
LysoPI 18:2 – – – – 0.02 – –
LysoPI 20:3 sn1 – – – – 4.03e-04 – –
LysoPI 20:3 sn2 – – – – 9.96e-06 – –
LysoPI 20:4 sn2 – – – – 6.38e-05 – –
PC 14:0/22:6 – – – – 0.04 – –
PC 15:0/20:4 – – – – 7.39e-04 – –
PC 16:1/22:6 – – – – 0.02 – –
PC 17:0/20:4 – – – – 0.01 – –
PC 18:0/22:6 – – – – 5.80e-05 – –
PC 18:1/22:6 – – – – 1.87e-03 – –
PC 18:2/22:6 – – – – 1.01e-03 – –
PC 18:2/22:6 – – – – 8.81e-03 – –
PC 20:4/22:4 – – – – 3.71e-05 – –
PC 20:4/22:6 – – – – 0.02 – –
PC 35:1 – – – – 0.05 – –
PC 35:5 – – – – 7.95e-05 – –
PC 36:4 Plasm – – – – 0.05 – –
PC 36:6 – – – – 6.35e-03 – –
PC 38:3 – – – – 0.03 – –
PC 38:3 – – – – 0.03 – –
PC 38:5 – – – – 3.70e-05 – –
PC 38:5 – – – – 0.02 – –
PC 38:5 – – – – 0.03 – –
PC 40:6 – – – – 0.03 – –
PC 40:6 – – – – 0.03 – –
PC 42:8 – – – – 2.89e-04 – –
PC P-16:0/18:2 – – – – 7.50e-03 – –
PC P-18:0/22:6 – – – – 4.86e-03 – –
PE 32:2 – – – – 0.03 – –
SM 36:2 – – – – 2.94e-03 – –
SM (d18:1/18:0) – – – – 0.02 – –
SM(d18:0/16:0) – – – – 0.02 – –
SM(d18:1/12:0) – – – – 0.02 – –
SM(d18:1/12:0) – – – – 0.03 – –
valine – – – – 0.01 – –
acetylaspartic acid – – – – 0.03 – –
hydroxyglutaric acid – – – – 0.03 – –
taurine – – – – 0.05 – –
taurine – – – – 0.02 – –
taurine – – – – 0.04 – –
guanosine – – – – 1.85e-03 – –
inosine – – – – 0.02 – –
xantine – – – – 0.04 – –
L-threonic acid/hypoxanthine – – – – 0.03 – –
uric acid – – – – 0.03 – –
creatinine – – – – 0.02 – –
creatine – – – – 9.83e-03 – –
creatine – – – – 4.07e-03 – –
dihydrothymine – – – – 0.03 – –
ethanolamine phosphate – – – – 0.05 – –
ethanolamine phosphate – – – – 0.02 – –
trimethylamine – – – – 0.04 – –
Glycerophospho-(N-acyl)-ethanolamine – – – – 0.02 – –
glycerophospho-N-heptacenyl ethanolamine – – – – 0.01 – –
Glycerophospho-N-heptadecanoyl Ethanolamine – – – – 7.88e-03 – –
Glycerophospho-N-hexadecenyl Ethanolamine – – – – 0.02 – –
glycerophospho-N-octadecanoyl ethanolamine – – – – 0.01 – –
Glycerophospho-N-octadecenyl Ethanolamine – – – – 0.05 – –
arachidonic acid – – – – 0.03 – –
arachidonic acid – – – – 0.02 – –
arachidonic acid – – – – 0.03 – –
docosahexaenoic acid – – – – 0.03 – –
eicosapentaenoic acid – – – – 0.02 – –
Eicosatrienoic acid (ETrE) – – – – 0.03 – –
carnitine – – – – 0.02 – –
hydroxyoctanoyl carnitine – – – – 0.03 – –
octadecadienylcarnitine – – – – 0.01 – –
LysoPA 18:1 – – – – 0.03 – –
LysoPC 15:0 – – – – 0.01 – –
LysoPC 15:0 – – – – 0.02 – –
LysoPC 16:0 – – – – 0.02 – –
LysoPC 16:0 sn1 – – – – 0.02 – –
LysoPC 16:0 sn1 – – – – 0.02 – –
LysoPC 16:0 sn1 – – – – 0.02 – –
LysoPC 16:0 sn2 – – – – 0.02 – –
LysoPC 16:0 sn2 – – – – 0.03 – –
LysoPC 16:0 sn2 – – – – 0.02 – –
LysoPC 16:1 Plasm – – – – 0.02 – –
LysoPC 17:0 – – – – 0.01 – –
LysoPC 17:0 – – – – 0.02 – –
LysoPC 18:0 – – – – 0.02 – –
LysoPC 18:0 sn1 – – – – 0.02 – –
LysoPC 18:0 sn1 – – – – 0.02 – –
LysoPC 18:0 sn2 – – – – 0.02 – –
LysoPC 18:0 sn2 – – – – 0.04 – –
LysoPC 18:1 sn1 – – – – 0.03 – –
LysoPC 18:1 sn1 – – – – 0.04 – –
LysoPC 18:2 – – – – 0.02 – –
LysoPC 18:2 sn1 – – – – 0.04 – –
LysoPC 18:2 sn1 – – – – 0.05 – –
LysoPC 18:2 sn2 – – – – 0.05 – –
LysoPE 16:0 sn1 – – – – 0.03 – –
LysoPE 16:0 sn1 – – – – 0.02 – –
LysoPE 16:0 sn2 – – – – 0.02 – –
LysoPE 17:0 – – – – 0.02 – –
LysoPE 18:0 sn1 – – – – 0.02 – –
LysoPE 18:0 sn2 – – – – 0.04 – –
LysoPE 18:1 – – – – 0.02 – –
LysoPE 18:2 sn1 – – – – 0.03 – –
LysoPE 22:4 – – – – 0.04 – –
LysoPE 22:5 – – – – 0.02 – –
LysoPE P-16:0 – – – – 0.02 – –
LysoPI 16:0 – – – – 0.02 – –
LysoPI 18:0 – – – – 0.04 – –
LysoPI 18:1 sn1 – – – – 0.04 – –
LysoPI 18:2 – – – – 0.05 – –
LysoPI 20:3 – – – – 0.04 – –
PC 16:1/20:4 – – – – 0.02 – –
PE 17:0/20:4 – – – – 0.04 – –
SM 36:2 – – – – 0.05 – –
PC 40:7 – – – – 0.02 – –
PE P-16:0/18:2 – – – – 0.02 – –
PC 36:0 Plasm – – – – 0.03 – –
LysoPC 18:3 – – – – 0.03 – –
PE P-16:0/18:2 – – – – 9.55e-04 – –
SM(d18:2/15:0) – – – – 0.02 – –
PE P-18:1/20:4; PE P-16:0/22:5 – – – – 0.03 – –
PE 20:4/P-18:0 – – – – 2.56e-03 – –
PC O-16:1/18:2 – – – – 9.55e-04 – –
PC 20:5/P-16:0 – – – – 0.02 – –
PC 15:0/22:6 – – – – 0.02 – –
PC 18:1/22:6 – – – – 0.02 – –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
arginine – – – – – –
glutamic acid – – – – – –
glutamic acid – – – – – –
glutamic acid – – – – – –
glutamine – – – – – –
histidine – – – – – –
histidine – – – – – –
histidine – – – – – –
leucine/isoleucine – – – – – –
phenylalanine – – – – – –
proline – – – – – –
proline – – – – – –
proline – – – – – –
tryphophan – – – – – –
tyrosine – – – – – –
methylhistidine – – – – – –
acetylaspartic acid – – – – – –
pyroglutamic acid – – – – – –
pyroglutamic acid – – – – – –
taurine – – – – – –
taurine – – – – – –
taurine – – – – – –
glutathione – – – – – –
glutathione – – – – – –
glutathione – – – – – –
guanosine – – – – – –
guanosine monophosphate – – – – – –
inosine – – – – – –
uracil – – – – – –
uridine monophosphate (UMP) – – – – – –
uridine diphosphate glucose – – – – – –
adenosine monophosphate – – – – – –
methylthioadenosine – – – – – –
methylthioadenosine – – – – – –
oxidized glutathione – – – – – –
xantine – – – – – –
hypoxanthine – – – – – –
L-threonic acid/hypoxanthine – – – – – –
lactic acid – – – – – –
aminobutyric acid – – – – – –
acetylneuraminic acid – – – – – –
Dipicolinic acid (DPA) – – – – – –
lactic acid – – – – – –
malic acid – – – – – –
uric acid – – – – – –
AMDA – – – – – –
bilirubin – – – – – –
bilirubin – – – – – –
creatinine – – – – – –
creatine – – – – – –
creatine – – – – – –
dihydrothymine – – – – – –
dimethylglycine – – – – – –
ethanolamine phosphate – – – – – –
ethanolamine phosphate – – – – – –
phosphoethanolamine – – – – – –
niacinamide – – – – – –
nicotinamide – – – – – –
stearamide – – – – – –
trimethylamine – – – – – –
glucose-6-phosphate – – – – – –
diacetylspermine – – – – – –
acetylspermidine – – – – – –
phytosphingosine – – – – – –
sphingosine – – – – – –
sphingosine – – – – – –
Glycerophospho-N-hexadecenyl Ethanolamine – – – – – –
adrenic acid – – – – – –
arachidonic acid – – – – – –
arachidonic acid – – – – – –
arachidonic acid – – – – – –
docosahexaenoic acid – – – – – –
eicosadienoic acid – – – – – –
Eicosatrienoic acid (ETrE) – – – – – –
oleic acid – – – – – –
palmitic acid – – – – – –
arachidoyl carnitine – – – – – –
arachidonoylcarnitine – – – – – –
butyrylcarnitine – – – – – –
butyrylcarnitine – – – – – –
eicosadienoylcarnitine – – – – – –
docosadienoylcarnitine – – – – – –
eicoseneoylcarnitine – – – – – –
heptadecanoyl carnitine – – – – – –
hexadecanoylcarnitine – – – – – –
Hexadecenoylcarnitine – – – – – –
hydroxyhexanoylcarnitine – – – – – –
hydroxyoctadecenoylcarnitine – – – – – –
hydroxyvalerylcarnitine – – – – – –
octadecadienylcarnitine – – – – – –
Octadecenoylcarnitine – – – – – –
octanoylcarnitine – – – – – –
Pentadecanoylcarnitine – – – – – –
stearoylcarnitine – – – – – –
tetradecanoylcarnitine – – – – – –
Tetradecenoylcarnitine – – – – – –
valerylcarnitine – – – – – –
Galactosylceramide (d18:1/16:0)/Glucosylceramide (d18:1/16:0) – – – – – –
LysoPA 18:1 – – – – – –
LysoPC 14:0 – – – – – –
LysoPC 14:0 – – – – – –
LysoPC 15:0 – – – – – –
LysoPC 15:0 – – – – – –
LysoPC 16:0 – – – – – –
LysoPC 16:0 sn1 – – – – – –
LysoPC 16:0 sn1 – – – – – –
LysoPC 16:0 sn1 – – – – – –
LysoPC 16:0 sn2 – – – – – –
LysoPC 16:0 sn2 – – – – – –
LysoPC 16:0 sn2 – – – – – –
LysoPC 16:1 sn1 – – – – – –
LysoPC 16:1 sn2 – – – – – –
LysoPC 16:1 sn2 – – – – – –
LysoPC 17:0 – – – – – –
LysoPC 17:0 – – – – – –
LysoPC 18:1 sn1 – – – – – –
LysoPC 18:1 sn1 – – – – – –
LysoPC 18:1 sn2 – – – – – –
LysoPC 18:2 – – – – – –
LysoPC 18:2 sn1 – – – – – –
LysoPC 18:2 sn1 – – – – – –
LysoPC 18:2 sn2 – – – – – –
LysoPC 18:2 sn2 – – – – – –
LysoPC 20:2 – – – – – –
LysoPC 20:2 – – – – – –
LysoPC 20:3 – – – – – –
LysoPC 20:3 sn1 – – – – – –
LysoPC 20:3 sn2 – – – – – –
LysoPC 20:4 – – – – – –
LysoPC 20:4 – – – – – –
LysoPC 22:6 sn1 – – – – – –
LysoPC 22:6 sn1 – – – – – –
LysoPC 22:6 sn2 – – – – – –
LysoPC 22:6 sn2 – – – – – –
LysoPE 18:2 sn2 – – – – – –
LysoPE 22:5 – – – – – –
LysoPE P-16:0 – – – – – –
LysoPE P-17:0 – – – – – –
LysoPG 18:0 – – – – – –
LysoPG 18:1 sn1 – – – – – –
LysoPG 18:1 sn2 – – – – – –
LysoPG 18:2 – – – – – –
LysoPG 20:4 – – – – – –
LysoPG 22:6 – – – – – –
LysoPI 16:0 – – – – – –
LysoPI 18:0 – – – – – –
LysoPI 18:1 sn1 – – – – – –
LysoPI 18:2 – – – – – –
LysoPI 20:3 – – – – – –
LysoPI 20:3 sn2 – – – – – –
LysoPI 20:4 sn2 – – – – – –
PC 14:0/18:2; PC 16:1/16:1 – – – – – –
PC 14:0/22:6 – – – – – –
PC 15:0/20:4 – – – – – –
PC 16:0/18:2 – – – – – –
PC 16:1/20:4 – – – – – –
PC 16:1/22:6 – – – – – –
PC 17:0/20:4 – – – – – –
PC 18:0/22:6 – – – – – –
PC 18:1/22:6 – – – – – –
PC 18:1/22:6 – – – – – –
PC 18:2/22:6 – – – – – –
PC 18:2/22:6 – – – – – –
PC 20:4/14:0 – – – – – –
PC 20:4/22:4 – – – – – –
PC 29:0 – – – – – –
PC 34:1 Plasm – – – – – –
PC 35:1 – – – – – –
PC 35:5 – – – – – –
PC 36:6 – – – – – –
PC 38:3 – – – – – –
PC 38:3 – – – – – –
PC 38:5 – – – – – –
PC 38:5 – – – – – –
PC 40:6 – – – – – –
PC 40:6 Plasm – – – – – –
PC 40:8 – – – – – –
PC 40:9 – – – – – –
PC 42:8 – – – – – –
PC P-18:0/22:6 – – – – – –
PC P-18:1/20:4 – – – – – –
PE 16:0/22:6 – – – – – –
PE 17:0/20:4 – – – – – –
PE 32:2 – – – – – –
PE 36:5 – – – – – –
SM 32:1 – – – – – –
SM 35:1 – – – – – –
SM 35:1 – – – – – –
SM (d18:1/18:0) – – – – – –
SM(d18:0/16:0) – – – – – –
SM(d18:1/12:0) – – – – – –
SM(d18:1/12:0) – – – – – –
SM(d18:2/14:0) – – – – – –
SM(d18:2/14:0) – – – – – –
SM(d18:2/15:0) – – – – – –
glutamic acid – – – – – –
glutamic acid – – – – – –
glutamic acid – – – – – –
glutamine – – – – – –
histidine – – – – – –
histidine – – – – – –
histidine – – – – – –
leucine – – – – – –
leucine/isoleucine – – – – – –
phenylalanine – – – – – –
phenylalanine – – – – – –
proline – – – – – –
proline – – – – – –
proline – – – – – –
tryphophan – – – – – –
tyrosine – – – – – –
valine – – – – – –
methylhistidine – – – – – –
acetylaspartic acid – – – – – –
pyroglutamic acid – – – – – –
hydroxyglutaric acid – – – – – –
betaina – – – – – –
betaine – – – – – –
taurine – – – – – –
glutathione – – – – – –
glutathione – – – – – –
glutathione – – – – – –
guanosine – – – – – –
guanosine monophosphate – – – – – –
uracil – – – – – –
uridine monophosphate (UMP) – – – – – –
uridine diphosphate glucose – – – – – –
adenosine monophosphate – – – – – –
methylthioadenosine – – – – – –
methylthioadenosine – – – – – –
oxidized glutathione – – – – – –
xantine – – – – – –
hypoxanthine – – – – – –
lactic acid – – – – – –
aminobutyric acid – – – – – –
lactic acid – – – – – –
malic acid – – – – – –
AMDA – – – – – –
bilirubin – – – – – –
bilirubin – – – – – –
creatinine – – – – – –
creatine – – – – – –
creatine – – – – – –
dihydrothymine – – – – – –
dimethylglycine – – – – – –
ethanolamine phosphate – – – – – –
ethanolamine phosphate – – – – – –
phosphoethanolamine – – – – – –
niacinamide – – – – – –
nicotinamide – – – – – –
acetylspermidine – – – – – –
phytosphingosine – – – – – –
sphingosine – – – – – –
sphingosine – – – – – –
piperidine – – – – – –
adrenic acid – – – – – –
adrenic acid – – – – – –
docosahexaenoic acid – – – – – –
eicosadienoic acid – – – – – –
eicosapentaenoic acid – – – – – –
Eicosatrienoic acid (ETrE) – – – – – –
acetylcarnitine – – – – – –
arachidonoylcarnitine – – – – – –
butyrylcarnitine – – – – – –
butyrylcarnitine – – – – – –
carnitine – – – – – –
eicosadienoylcarnitine – – – – – –
docosadienoylcarnitine – – – – – –
eicoseneoylcarnitine – – – – – –
heptadecanoyl carnitine – – – – – –
hexadecanoylcarnitine – – – – – –
Hexadecenoylcarnitine – – – – – –
Hexadecenoylcarnitine – – – – – –
hydroxybutyrylcarnitine – – – – – –
hydroxyhexadecanoylcarnitine – – – – – –
hydroxymyristoylcarnitine – – – – – –
hydroxyoctadecenoylcarnitine – – – – – –
hydroxyoctanoyl carnitine – – – – – –
hydroxytetradecenoylcarnitine – – – – – –
hydroxyvalerylcarnitine – – – – – –
octadecadienylcarnitine – – – – – –
octadecadienylcarnitine – – – – – –
Octadecenoylcarnitine – – – – – –
Octadecenoylcarnitine – – – – – –
octanoylcarnitine – – – – – –
Pentadecanoylcarnitine – – – – – –
propionylcarnitine – – – – – –
tetradecanoylcarnitine – – – – – –
Tetradecenoylcarnitine – – – – – –
Galactosylceramide (d18:1/16:0)/Glucosylceramide (d18:1/16:0) – – – – – –
LysoPC 15:0 – – – – – –
LysoPC 15:0 – – – – – –
LysoPC 16:1 Plasm – – – – – –
LysoPC 16:1 sn1 – – – – – –
LysoPC 16:1 sn1 – – – – – –
LysoPC 16:1 sn2 – – – – – –
LysoPC 16:1 sn2 – – – – – –
LysoPC 18:1 sn2 – – – – – –
LysoPC 18:1 sn2 – – – – – –
LysoPC 18:2 sn2 – – – – – –
LysoPC 18:2 sn2 – – – – – –
LysoPC 20:1 – – – – – –
LysoPC 20:2 – – – – – –
LysoPC 20:2 – – – – – –
LysoPC 20:3 – – – – – –
LysoPC 20:3 sn1 – – – – – –
LysoPC 20:3 sn2 – – – – – –
LysoPC 20:4 – – – – – –
LysoPC 22:6 sn2 – – – – – –
LysoPC 22:6 sn2 – – – – – –
LysoPC O-16:1 / LysoPC P-16:0 – – – – – –
LysoPE 16:0 sn1 – – – – – –
LysoPE 16:0 sn1 – – – – – –
LysoPE 16:0 sn2 – – – – – –
LysoPE 16:0 sn2 – – – – – –
LysoPE 16:1 – – – – – –
LysoPE 18:0 sn2 – – – – – –
LysoPE 18:2 sn2 – – – – – –
LysoPE 20:4 – – – – – –
LysoPE 22:6 – – – – – –
LysoPE P-17:0 – – – – – –
LysoPG 18:0 – – – – – –
LysoPG 18:1 sn1 – – – – – –
LysoPG 18:1 sn2 – – – – – –
LysoPI 18:1 sn2 – – – – – –
LysoPI 18:2 – – – – – –
LysoPI 20:3 sn1 – – – – – –
LysoPI 20:3 sn2 – – – – – –
LysoPI 20:4 sn2 – – – – – –
PC 14:0/22:6 – – – – – –
PC 15:0/20:4 – – – – – –
PC 16:1/22:6 – – – – – –
PC 17:0/20:4 – – – – – –
PC 18:0/22:6 – – – – – –
PC 18:1/22:6 – – – – – –
PC 18:2/22:6 – – – – – –
PC 18:2/22:6 – – – – – –
PC 20:4/22:4 – – – – – –
PC 20:4/22:6 – – – – – –
PC 35:1 – – – – – –
PC 35:5 – – – – – –
PC 36:4 Plasm – – – – – –
PC 36:6 – – – – – –
PC 38:3 – – – – – –
PC 38:3 – – – – – –
PC 38:5 – – – – – –
PC 38:5 – – – – – –
PC 38:5 – – – – – –
PC 40:6 – – – – – –
PC 40:6 – – – – – –
PC 42:8 – – – – – –
PC P-16:0/18:2 – – – – – –
PC P-18:0/22:6 – – – – – –
PE 32:2 – – – – – –
SM 36:2 – – – – – –
SM (d18:1/18:0) – – – – – –
SM(d18:0/16:0) – – – – – –
SM(d18:1/12:0) – – – – – –
SM(d18:1/12:0) – – – – – –
valine – – – – – –
acetylaspartic acid – – – – – –
hydroxyglutaric acid – – – – – –
taurine – – – – – –
taurine – – – – – –
taurine – – – – – –
guanosine – – – – – –
inosine – – – – – –
xantine – – – – – –
L-threonic acid/hypoxanthine – – – – – –
uric acid – – – – – –
creatinine – – – – – –
creatine – – – – – –
creatine – – – – – –
dihydrothymine – – – – – –
ethanolamine phosphate – – – – – –
ethanolamine phosphate – – – – – –
trimethylamine – – – – – –
Glycerophospho-(N-acyl)-ethanolamine – – – – – –
glycerophospho-N-heptacenyl ethanolamine – – – – – –
Glycerophospho-N-heptadecanoyl Ethanolamine – – – – – –
Glycerophospho-N-hexadecenyl Ethanolamine – – – – – –
glycerophospho-N-octadecanoyl ethanolamine – – – – – –
Glycerophospho-N-octadecenyl Ethanolamine – – – – – –
arachidonic acid – – – – – –
arachidonic acid – – – – – –
arachidonic acid – – – – – –
docosahexaenoic acid – – – – – –
eicosapentaenoic acid – – – – – –
Eicosatrienoic acid (ETrE) – – – – – –
carnitine – – – – – –
hydroxyoctanoyl carnitine – – – – – –
octadecadienylcarnitine – – – – – –
LysoPA 18:1 – – – – – –
LysoPC 15:0 – – – – – –
LysoPC 15:0 – – – – – –
LysoPC 16:0 – – – – – –
LysoPC 16:0 sn1 – – – – – –
LysoPC 16:0 sn1 – – – – – –
LysoPC 16:0 sn1 – – – – – –
LysoPC 16:0 sn2 – – – – – –
LysoPC 16:0 sn2 – – – – – –
LysoPC 16:0 sn2 – – – – – –
LysoPC 16:1 Plasm – – – – – –
LysoPC 17:0 – – – – – –
LysoPC 17:0 – – – – – –
LysoPC 18:0 – – – – – –
LysoPC 18:0 sn1 – – – – – –
LysoPC 18:0 sn1 – – – – – –
LysoPC 18:0 sn2 – – – – – –
LysoPC 18:0 sn2 – – – – – –
LysoPC 18:1 sn1 – – – – – –
LysoPC 18:1 sn1 – – – – – –
LysoPC 18:2 – – – – – –
LysoPC 18:2 sn1 – – – – – –
LysoPC 18:2 sn1 – – – – – –
LysoPC 18:2 sn2 – – – – – –
LysoPE 16:0 sn1 – – – – – –
LysoPE 16:0 sn1 – – – – – –
LysoPE 16:0 sn2 – – – – – –
LysoPE 17:0 – – – – – –
LysoPE 18:0 sn1 – – – – – –
LysoPE 18:0 sn2 – – – – – –
LysoPE 18:1 – – – – – –
LysoPE 18:2 sn1 – – – – – –
LysoPE 22:4 – – – – – –
LysoPE 22:5 – – – – – –
LysoPE P-16:0 – – – – – –
LysoPI 16:0 – – – – – –
LysoPI 18:0 – – – – – –
LysoPI 18:1 sn1 – – – – – –
LysoPI 18:2 – – – – – –
LysoPI 20:3 – – – – – –
PC 16:1/20:4 – – – – – –
PE 17:0/20:4 – – – – – –
SM 36:2 – – – – – –
PC 40:7 – – – – – –
PE P-16:0/18:2 – – – – – –
PC 36:0 Plasm – – – – – –
LysoPC 18:3 – – – – – –
PE P-16:0/18:2 – – – – – –
SM(d18:2/15:0) – – – – – –
PE P-18:1/20:4; PE P-16:0/22:5 – – – – – –
PE 20:4/P-18:0 – – – – – –
PC O-16:1/18:2 – – – – – –
PC 20:5/P-16:0 – – – – – –
PC 15:0/22:6 – – – – – –
PC 18:1/22:6 – – – – – –

Paper graphical summary