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Citation Information
Clin Chem Lab Med. 2009;47(5):550-60. doi: 10.1515/CCLM.2009.133.
Determination of volatile organic compounds in exhaled breath of patients with lung cancer using solid phase microextraction and gas chromatography mass spectrometry.
Ligor M, Ligor T, Bajtarevic A, Ager C, Pienz M, Klieber M, Denz H, Fiegl M, Hilbe W, Weiss W, Lukas P, Jamnig H, Hackl M, Buszewski B, Miekisch W, Schubert J, Amann A.
Analytical methods | ||
|---|---|---|
| Comparative study | #1 | |
| Chromatography | GC | |
| Ion source | EI | |
| Positive/Negative mode | – | |
| Mass analyzer | – | |
| Identification level | – | |
Sample information | ||
|---|---|---|
| Comparative study | #1 | |
| Country | Austria | |
| Specimen | exhaled breath | |
| Marker function | diagnosis | |
| Participants(Case) | Cancer type | SCLC, NSCLC, mesothelioma, carcinoid |
| Stage | – | |
| Number | 65 | |
| Gender (M,F) | 41, 24 | |
| Mean age (range) (M,F) | – | |
| Smoking status | former, current, non-smoker | |
| Participants(Control) | Type | healthy |
| Number | 31.0 | |
| Gender (M,F) | – | |
| Mean age (range) (M,F) | – | |
| Smoking status | former, current, non-smoker | |
Data processing and metabolite identification | |
|---|---|
| Data processing software | – |
| Database search | NIST 2005 |
Statistics and concentration information | |
|---|---|
| Differential analysis method | – |
| 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 |
|---|---|---|---|---|---|---|---|---|
| 1,1-difluoroethane | – | – | – | – | – | – | – | – |
| 1,3-cyclohexadiene | – | – | – | – | – | – | – | – |
| 1,3-cyclopentadiene | – | – | – | – | – | – | – | – |
| 1,3-cyclopentadiene, 1-Methyl- | – | – | – | – | – | – | – | – |
| 1,4-pentadiene | – | – | – | – | – | – | – | – |
| 1-butanol, 3,3-dimethyl- | – | – | – | – | – | – | – | – |
| 1-butanol, 3-methyl- | – | – | – | – | – | – | – | – |
| 1-butene, 2-methyl- | – | – | – | – | – | – | – | – |
| 1-butene, 3-methyl- | – | – | – | – | – | – | – | – |
| 1-butyne | – | – | – | – | – | – | – | – |
| 1-cyclopentene | – | – | – | – | – | – | – | – |
| 1-pentanol | – | – | – | – | – | – | – | – |
| 1-pentene, 2-methyl- | – | – | – | – | – | – | – | – |
| 1-pentene, 3-methyl- | – | – | – | – | – | – | – | – |
| 1-phenyl-1-butene | – | – | – | – | – | – | – | – |
| 1-propanol | – | V | – | – | – | – | – | – |
| 2,3-butanedione | – | – | – | – | – | – | – | – |
| 2-butanol, 2,3-dimethyl- | – | – | – | – | – | – | – | – |
| 2-butanone | – | V | – | – | – | – | – | – |
| 2-butanone, 3-hydroxy- | – | – | – | – | – | – | – | – |
| 2-butenal, 3-methyl- | – | – | – | – | – | – | – | – |
| 2-butene (Z+E) | – | – | – | – | – | – | – | – |
| 2-butene, 2-methyl- | – | – | – | – | – | – | – | – |
| 2-butyne | – | – | – | – | – | – | – | – |
| 2-indanol, trans-1-amino- | – | – | – | – | – | – | – | – |
| 2-pentanone | – | – | – | – | – | – | – | – |
| 2-pentene (Z+E) | – | – | – | – | – | – | – | – |
| 2-propanol, 1,1,1-trichloro-2-methyl- | – | – | – | – | – | – | – | – |
| 2-propanol, 1-methoxy- | – | – | – | – | – | – | – | – |
| 2-propanone, 1-hydroxy- | – | – | – | – | – | – | – | – |
| 2-propenal, 2-methyl- | – | – | – | – | – | – | – | – |
| 3-buten-2-one | – | – | – | – | – | – | – | – |
| 3-butyn-2-ol | – | V | – | – | – | – | – | – |
| 3-pentanol, 2-methyl- | – | – | – | – | – | – | – | – |
| 3-penten-1-yne | – | – | – | – | – | – | – | – |
| 4-penten-2-one | – | – | – | – | – | – | – | – |
| acetaldehyde | – | – | – | – | – | – | – | – |
| acetamide, N,N-dimethyl- | – | – | – | – | – | – | – | – |
| acetic acid | – | – | – | – | – | – | – | – |
| acetic anhydride | – | – | – | – | – | – | – | – |
| acetone | – | – | – | – | – | – | – | – |
| acetonitrile | – | – | – | – | – | – | – | – |
| acetophenone | – | – | – | – | – | – | – | – |
| acetyl bromide | – | – | – | – | – | – | – | – |
| allyl methyl sulfide | – | – | – | – | – | – | – | – |
| benzaldehyde | – | V | – | – | – | – | – | – |
| benzene | – | – | – | – | – | – | – | – |
| benzene, cyclobutyl- | – | – | – | – | – | – | – | – |
| benzene, ethyl- | – | – | – | – | – | – | – | – |
| butane, 2-methyl- | – | – | – | – | – | – | – | – |
| butyl acetate | – | – | – | – | – | – | – | – |
| camphene | – | – | – | – | – | – | – | – |
| cineole | – | – | – | – | – | – | – | – |
| cyclohexane, ethyl- | – | – | – | – | – | – | – | – |
| cyclopropane, 1,1-dimethyl- | – | – | – | – | – | – | – | – |
| diethyl ether | – | – | – | – | – | – | – | – |
| diisopropyl ether | – | – | – | – | – | – | – | – |
| dimethyl ether | – | – | – | – | – | – | – | – |
| dimethyl sulfide | – | – | – | – | – | – | – | – |
| ethanol | – | – | – | – | – | – | – | – |
| ethyl acetate | – | – | – | – | – | – | – | – |
| ethylene, tetrachloro- | – | – | – | – | – | – | – | – |
| ethylenimine | – | – | – | – | – | – | – | – |
| formamide, N,N-dimethyl- | – | – | – | – | – | – | – | – |
| formic acid | – | – | – | – | – | – | – | – |
| furan | – | – | – | – | – | – | – | – |
| furan, 2,5-dimethyl- | – | – | – | – | – | – | – | – |
| furan, 2-methyl- | – | – | – | – | – | – | – | – |
| furan, 3-methyl- | – | – | – | – | – | – | – | – |
| furfural | – | – | – | – | – | – | – | – |
| g-butyrolactone | – | – | – | – | – | – | – | – |
| heptane, 2,4-dimethyl- | – | – | – | – | – | – | – | – |
| heptane, 2-methyl- | – | – | – | – | – | – | – | – |
| isobutane | – | – | – | – | – | – | – | – |
| isoprene | – | – | – | – | – | – | – | – |
| isoquinoline, 1,2,3,4-tetrahydro- | – | – | – | – | – | – | – | – |
| limonene | – | – | – | – | – | – | – | – |
| menthol mix of isomers | – | – | – | – | – | – | – | – |
| methyl acetate | – | – | – | – | – | – | – | – |
| methyl propyl sulfide | – | – | – | – | – | – | – | – |
| n-butane | – | – | – | – | – | – | – | – |
| n-decane | – | – | – | – | – | – | – | – |
| n-Heptane | – | – | – | – | – | – | – | – |
| n-Hexane | – | V | – | – | – | – | – | – |
| n-Nonane | – | – | – | – | – | – | – | – |
| n-Octane | – | – | – | – | – | – | – | – |
| n-Pentanal | – | – | – | – | – | – | – | – |
| n-Pentane | – | V | – | – | – | – | – | – |
| n-Undecane | – | – | – | – | – | – | – | – |
| octane, 2-methyl- | – | – | – | – | – | – | – | – |
| p-Cymene | – | – | – | – | – | – | – | – |
| pentane, 2-methyl- | – | V | – | – | – | – | – | – |
| pentane, 3-methyl- | – | V | – | – | – | – | – | – |
| phenol, 2,5-dimethyl- | – | – | – | – | – | – | – | – |
| p-xylene | – | – | – | – | – | – | – | – |
| pyridine | – | – | – | – | – | – | – | – |
| quinoline | – | – | – | – | – | – | – | – |
| styrene | – | – | – | – | – | – | – | – |
| toluene | – | – | – | – | – | – | – | – |
| trichloroethylene | – | – | – | – | – | – | – | – |
| undecane, 3,7-dimethyl- | – | – | – | – | – | – | – | – |
| urea, tetramethyl- | – | – | – | – | – | – | – | – |
| urea, thio-, tetramethyl- | – | – | – | – | – | – | – | – |
| Metabolite | Comparative study | Author-emphasized biomarkers | Cutoff value | AUROC (95%CI) | Sensitivity (%) | Specificity (%) | Accuracy (%) |
|---|---|---|---|---|---|---|---|
| 1,1-difluoroethane | – | – | – | – | – | – | – |
| 1,3-cyclohexadiene | – | – | – | – | – | – | – |
| 1,3-cyclopentadiene | – | – | – | – | – | – | – |
| 1,3-cyclopentadiene, 1-Methyl- | – | – | – | – | – | – | – |
| 1,4-pentadiene | – | – | – | – | – | – | – |
| 1-butanol, 3,3-dimethyl- | – | – | – | – | – | – | – |
| 1-butanol, 3-methyl- | – | – | – | – | – | – | – |
| 1-butene, 2-methyl- | – | – | – | – | – | – | – |
| 1-butene, 3-methyl- | – | – | – | – | – | – | – |
| 1-butyne | – | – | – | – | – | – | – |
| 1-cyclopentene | – | – | – | – | – | – | – |
| 1-pentanol | – | – | – | – | – | – | – |
| 1-pentene, 2-methyl- | – | – | – | – | – | – | – |
| 1-pentene, 3-methyl- | – | – | – | – | – | – | – |
| 1-phenyl-1-butene | – | – | – | – | – | – | – |
| 1-propanol | – | V | – | – | – | – | – |
| 2,3-butanedione | – | – | – | – | – | – | – |
| 2-butanol, 2,3-dimethyl- | – | – | – | – | – | – | – |
| 2-butanone | – | V | – | – | – | – | – |
| 2-butanone, 3-hydroxy- | – | – | – | – | – | – | – |
| 2-butenal, 3-methyl- | – | – | – | – | – | – | – |
| 2-butene (Z+E) | – | – | – | – | – | – | – |
| 2-butene, 2-methyl- | – | – | – | – | – | – | – |
| 2-butyne | – | – | – | – | – | – | – |
| 2-indanol, trans-1-amino- | – | – | – | – | – | – | – |
| 2-pentanone | – | – | – | – | – | – | – |
| 2-pentene (Z+E) | – | – | – | – | – | – | – |
| 2-propanol, 1,1,1-trichloro-2-methyl- | – | – | – | – | – | – | – |
| 2-propanol, 1-methoxy- | – | – | – | – | – | – | – |
| 2-propanone, 1-hydroxy- | – | – | – | – | – | – | – |
| 2-propenal, 2-methyl- | – | – | – | – | – | – | – |
| 3-buten-2-one | – | – | – | – | – | – | – |
| 3-butyn-2-ol | – | V | – | – | – | – | – |
| 3-pentanol, 2-methyl- | – | – | – | – | – | – | – |
| 3-penten-1-yne | – | – | – | – | – | – | – |
| 4-penten-2-one | – | – | – | – | – | – | – |
| acetaldehyde | – | – | – | – | – | – | – |
| acetamide, N,N-dimethyl- | – | – | – | – | – | – | – |
| acetic acid | – | – | – | – | – | – | – |
| acetic anhydride | – | – | – | – | – | – | – |
| acetone | – | – | – | – | – | – | – |
| acetonitrile | – | – | – | – | – | – | – |
| acetophenone | – | – | – | – | – | – | – |
| acetyl bromide | – | – | – | – | – | – | – |
| allyl methyl sulfide | – | – | – | – | – | – | – |
| benzaldehyde | – | V | – | – | – | – | – |
| benzene | – | – | – | – | – | – | – |
| benzene, cyclobutyl- | – | – | – | – | – | – | – |
| benzene, ethyl- | – | – | – | – | – | – | – |
| butane, 2-methyl- | – | – | – | – | – | – | – |
| butyl acetate | – | – | – | – | – | – | – |
| camphene | – | – | – | – | – | – | – |
| cineole | – | – | – | – | – | – | – |
| cyclohexane, ethyl- | – | – | – | – | – | – | – |
| cyclopropane, 1,1-dimethyl- | – | – | – | – | – | – | – |
| diethyl ether | – | – | – | – | – | – | – |
| diisopropyl ether | – | – | – | – | – | – | – |
| dimethyl ether | – | – | – | – | – | – | – |
| dimethyl sulfide | – | – | – | – | – | – | – |
| ethanol | – | – | – | – | – | – | – |
| ethyl acetate | – | – | – | – | – | – | – |
| ethylene, tetrachloro- | – | – | – | – | – | – | – |
| ethylenimine | – | – | – | – | – | – | – |
| formamide, N,N-dimethyl- | – | – | – | – | – | – | – |
| formic acid | – | – | – | – | – | – | – |
| furan | – | – | – | – | – | – | – |
| furan, 2,5-dimethyl- | – | – | – | – | – | – | – |
| furan, 2-methyl- | – | – | – | – | – | – | – |
| furan, 3-methyl- | – | – | – | – | – | – | – |
| furfural | – | – | – | – | – | – | – |
| g-butyrolactone | – | – | – | – | – | – | – |
| heptane, 2,4-dimethyl- | – | – | – | – | – | – | – |
| heptane, 2-methyl- | – | – | – | – | – | – | – |
| isobutane | – | – | – | – | – | – | – |
| isoprene | – | – | – | – | – | – | – |
| isoquinoline, 1,2,3,4-tetrahydro- | – | – | – | – | – | – | – |
| limonene | – | – | – | – | – | – | – |
| menthol mix of isomers | – | – | – | – | – | – | – |
| methyl acetate | – | – | – | – | – | – | – |
| methyl propyl sulfide | – | – | – | – | – | – | – |
| n-butane | – | – | – | – | – | – | – |
| n-decane | – | – | – | – | – | – | – |
| n-Heptane | – | – | – | – | – | – | – |
| n-Hexane | – | V | – | – | – | – | – |
| n-Nonane | – | – | – | – | – | – | – |
| n-Octane | – | – | – | – | – | – | – |
| n-Pentanal | – | – | – | – | – | – | – |
| n-Pentane | – | V | – | – | – | – | – |
| n-Undecane | – | – | – | – | – | – | – |
| octane, 2-methyl- | – | – | – | – | – | – | – |
| p-Cymene | – | – | – | – | – | – | – |
| pentane, 2-methyl- | – | V | – | – | – | – | – |
| pentane, 3-methyl- | – | V | – | – | – | – | – |
| phenol, 2,5-dimethyl- | – | – | – | – | – | – | – |
| p-xylene | – | – | – | – | – | – | – |
| pyridine | – | – | – | – | – | – | – |
| quinoline | – | – | – | – | – | – | – |
| styrene | – | – | – | – | – | – | – |
| toluene | – | – | – | – | – | – | – |
| trichloroethylene | – | – | – | – | – | – | – |
| undecane, 3,7-dimethyl- | – | – | – | – | – | – | – |
| urea, tetramethyl- | – | – | – | – | – | – | – |
| urea, thio-, tetramethyl- | – | – | – | – | – | – | – |
Paper graphical summary
