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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
Number20.020.0
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

Statistics and concentration information
Differential analysis method OPLS-DA, student’s t-test
Classification method ROC curve analysis
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
acylcarnitine C10:1+OH – V – – 0.62 0.0394 – 2.09
acylcarnitine C12:4 – V – – 0.51 0.0243 – 1.04
acylcarnitine C3 – V – – 2.83 0.0243 – 1.32
acylcarnitine C8:1 – V – – 0.58 0.0172 – 6.85
o-phosphotyrosine – V – – 1.49 0.0164 – 2.31
acylcarnitine C8 – V – – 0.27 0.012 – 1.15
acylcarnitine C9:1 – V – – 0.32 0.0114 – 2.34
carnitine – V – – 2.83 0.0106 – 2.82
acylcarnitine C10:3 – V – – 0.58 0.0102 – 4.39
acylcarnitine C7:1 – V – – 0.48 0.00611 – 1.16
acylcarnitine C10:2+OH – V – – 0.35 0.00395 – 1.37
acylcarnitine C8:2 – V – – 0.45 0.00391 – 1.54
acylcarnitine C10:3 – V – – 0.49 0.00307 – 5.31
uric acid – V – – 1.44 0.00109 – 7.77
tyrosine – V – – 2.44 0.000562 – 1.41
hippuric acid – V – – 1.31 0.000446 – 2.63
taurine – V – – 3.47 0.000418 – 4.91
N-acryloylglycine – V – – 1.43 0.000292 – 1.71
dimethylarginine – V – – 1.32 0.000249 – 1.93
threonylcarbonyl adenosine – V – – 1.37 0.000144 – 1.49
Metabolite Comparative study Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
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 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 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) – – –
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) – – –
o-phosphotyrosine – V – – – – –
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) – – –
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) – – –
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) – – –
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 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 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 C10:3 – 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) – – –
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) – – –
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) – – –
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) – – –
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) – – –
N-acryloylglycine – V – – – – –
dimethylarginine – V – – – – –
threonylcarbonyl adenosine – V – – – – –

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