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

Sample information
Comparative study #1 #2
Country China China
Specimen urine urine
Marker function diagnosis diagnosis
Participants(Case) Cancer type NSCLC NSCLC
Stage––
Number2020
Gender (M,F)10, 1010, 10
Mean age (range) (M,F)38-7438-74
Smoking status––
Participants(Control) Type healthy healthy
Number2020
Gender (M,F)10, 1010, 10
Mean age (range) (M,F)35-6635-66
Smoking status––

Data processing and metabolite identification
Data processing software MassLynx
Database search HMDB, metlin, lipidmaps

Statistical analysis
Differential analysis method OPLS-DA, student’s t-test
Classification method ROC curve analysis
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
taurine V – – 3.47 4.18e-04 – 4.91
acylcarnitine C3 V – – 2.83 0.02 – 1.32
carnitine V – – 2.83 0.01 – 2.82
tyrosine V – – 2.44 5.62e-04 – 1.41
o-phosphotyrosine V – – 1.49 0.02 – 2.31
uric acid V – – 1.44 1.09e-03 – 7.77
N-acryloylglycine V – – 1.43 2.92e-04 – 1.71
threonylcarbonyl adenosine V – – 1.37 1.44e-04 – 1.49
dimethylarginine V – – 1.32 2.49e-04 – 1.93
hippuric acid V – – 1.31 4.46e-04 – 2.63
acylcarnitine C10:1+OH V – – 0.62 0.04 – 2.09
acylcarnitine C8:1 V – – 0.58 0.02 – 6.85
acylcarnitine C10:3 V – – 0.58 0.01 – 4.39
acylcarnitine C12:4 V – – 0.51 0.02 – 1.04
acylcarnitine C10:3 V – – 0.49 3.07e-03 – 5.31
acylcarnitine C7:1 V – – 0.48 6.11e-03 – 1.16
acylcarnitine C8:2 V – – 0.45 3.91e-03 – 1.54
acylcarnitine C10:2+OH V – – 0.35 3.95e-03 – 1.37
acylcarnitine C9:1 V – – 0.32 0.01 – 2.34
acylcarnitine C8 V – – 0.27 0.01 – 1.15
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
taurine V – Taurine+Hippuric Acid+Tyrosine+Uric Acid= 0.970 (0.924-1.016) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C3 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
carnitine V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
tyrosine V – Taurine+Hippuric Acid+Tyrosine+Uric Acid= 0.970 (0.924-1.016) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
o-phosphotyrosine V – – – – –
uric acid V – Taurine+Hippuric Acid+Tyrosine+Uric Acid= 0.970 (0.924-1.016) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
N-acryloylglycine V – – – – –
threonylcarbonyl adenosine V – – – – –
dimethylarginine V – – – – –
hippuric acid V – Taurine+Hippuric Acid+Tyrosine+Uric Acid= 0.970 (0.924-1.016) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C10:1+OH V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C8:1 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C10:3 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C12:4 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C10:3 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C7:1 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C8:2 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C10:2+OH V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C9:1 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –
acylcarnitine C8 V – Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=0.958 (0.902-1.013) Taurine+Hippuric Acid+Tyrosine+Uric Acid+Carnitine+Acylcarnitine C3+Acylcarnitine C7:1+Acylcarnitine C8:2+Acylcarnitine C8:1+Acylcarnitine C8+Acylcarnitine C9:1+Acylcarnitine C10:3+Acylcarnitine C10:3+[Acylcarnitine C10:2+OH]+[Acylcarnitine C10:1+OH]+Acylcarnitine C12:4=1.000 (1.000-1.000) – – –

Paper graphical summary