Table A1.
The 116 VOCs selected for selected ion flow tube mass spectrometry analysis of breath samples in this study.
| No. | Compound | No. | Compound | No. | Compound | No. | Compound |
|---|---|---|---|---|---|---|---|
| 1 *,† | beta-caryophyllene (87-44-5) | 30 | 2-pentanone (107-87-9) | 59 | diethyl ether (60-29-7) | 88 † | 1,4-diaminobutane (110-60-1) |
| 2 | pyrrole (109-97-7) | 31 *,† | (E)-2-heptenal (18829-55-5) | 60 | isobutyl alcohol (78-83-1) | 89 | o-xylene (95-47-6) |
| 3 * | benzoic acid (65-85-0) | 32 † | 3-buten-2-one (78-94-4) | 61 † | 2-methylpentane (107-83-5) | 90 † | cyclopentane (287-92-3) |
| 4 *,† | 2,5-dimethylfuran (625-86-5) | 33 † | butanone (78-93-3) | 62 | methylcyclopentane (96-37-7) | 91 | propane (74-98-6) |
| 5 * | acetophenone (98-86-2) | 34 *,† | 1,5-diaminopentane (462-94-2) | 63 † | heptanal (111-71-7) | 92 | heptane (142-82-5) |
| 6 | pyridine (110-86-1) | 35 *,† | alpha-terpinene (99-86-5) | 64 | 1-butanol (71-36-3) | 93 | propanal (123-38-6) |
| 7 * | 2-methylpyrazine (109-08-0) | 36 * | 1-butyne (107-00-6) | 65 | 3-methyl-2-butenal (107-86-8) | 94 * | 2-propanol (67-63-0) |
| 8 † | tridecane (629-50-5) | 37 | 1-methyl-2-pyrrolidinone (872-50-4) | 66 † | pentanoic acid (109-52-4) | 95 *,† | cyclohexane (110-82-7) |
| 9 † | 2,5-dimethylpyrazine (123-32-0) | 38 † | diisopropyl ether (108-20-3) | 67 * | ethylbenzene (100-41-4) | 96 | ethane (74-84-0) |
| 10 † | 1,3-butadiene (106-99-0) | 39 | 2-pentanone new (107-87-9) | 68 *,† | 1-heptene (592-76-7) | 97 | carbon disulfide (75-15-0) |
| 11 *,† | dodecane (112-40-3) | 40 * | 1,2,4-trimethylbenzene (95-63-6) | 69 *,† | dimethyl sulfide (75-18-3) | 98 *,† | trimethylamine (75-50-3) |
| 12 | propyne (74-99-7) | 41 † | nonane (111-84-2) | 70 *,† | propanoic acid (79-09-4) | 99 | acetaldehyde (75-07-0) |
| 13 † | (E)-2-nonenal (18829-56-6) | 42 * | propylbenzene (103-65-1) | 71 | toluene (108-88-3) | 100 | dimethyl ether (115-10-6) |
| 14 * | 4-isopropyl toluene (99-87-6) | 43 | 3-butyn-2-ol new (2028-63-9) | 72 | p-xylene (106-42-3) | 101 † | acetic acid (64-19-7) |
| 15 † | 2-hexanone (591-78-6) | 44 *,† | cyclohexanone (108-94-1) | 73 † | 3-methylbutanal (590-86-3) | 102 | propene (115-07-1) |
| 16 | undecane (1120-21-4) | 45 *,† | ethylcyclohexane (1678-91-7) | 74 | butanal (123-72-8) | 103 | formaldehyde (50-00-0) |
| 17 * | benzaldehyde (100-52-7) | 46 † | 2-methylbutanal (96-17-3) | 75 | xylenes + ethylbenzene (1330-20-7) | 104 | furan (110-00-9) |
| 18 * | styrene (100-42-5) | 47 * | nonanal (124-19-6) | 76 * | isopropylamine (75-31-0) | 105 * | 1-propanol (71-23-8) |
| 19 *,† | eucalyptol (470-82-6) | 48 *,† | limonene (138-86-3; 7705-14-8) | 77 *,† | methyl acetate (79-20-9) | 106 † | isobutane (75-28-5) |
| 20 † | furfural (98-01-1) | 49 † | 2-pentene (109-68-2) | 78 *,† | 1-hexene (592-41-6) | 107 | isoprene (78-79-5) |
| 21 * | 1-pentanol (71-41-0) | 50 | decane (124-18-5) | 79 *,† | 1-butene (106-98-9) | 108 * | formic acid (64-18-6) |
| 22 *,† | butyl acetate (123-86-4) | 51 | methyl n-propyl sulfide (3877-15-4) | 80 † | pentanal (110-62-3) | 109 | pentane (109-66-0) |
| 23 * | octanal (124-13-0) | 53 † | 2-methylpropanal (78-84-2) | 81 | 1-methoxy-2-propanol (107-98-2) | 110 * | acetonitrile (75-05-8) |
| 24 * | 3-methyl-1-butanol (123-51-3) | 53 *,† | acetoin (513-86-0) | 82 | 2,3-butanediol (513-85-9; 513-89-3) | 111 * | ethanol (64-17-5) |
| 25 † | (E)-2-hexenal (6728-26-3) | 54 *,† | alpha-pinene (80-56-8; 2437-95-8) | 83 † | hexanal (66-25-1) | 112 † | hexane (110-54-3) |
| 26 † | 1,4-butyrolactone (96-48-0) | 55 * | acrylonitrile (107-13-1) | 84 *,† | acrolein (107-02-8) | 113 * | methanol (67-56-1) |
| 27 † | 6-methyl-5-hepten-2-one (110-93-0) | 56 *,† | ethyl acetate (141-78-6) | 85 † | acetic anhydride (108-24-7) | 114 * | acetone (67-64-1) |
| 28 | benzene (71-43-2) | 57 *,† | 2,3-butanedione (431-03-8) | 86 † | 3-methylpentane (96-14-0) | 115 * | butane (106-97-8) |
| 29 † | decanal (112-31-2) | 58 *,† | 2-methyl-2-propenal (78-85-3) | 87 *,† | octane (111-65-9) | 116 * | ethanedial (107-22-2) |
* The VOC that showed a significant difference between lung cancer patients and healthy controls in all three statistical hypothesis tests adopted. † VOCs whose concentration was not significantly different between the National Yang Ming Chiao Tung University (NCTU) and the National Taiwan University Hospital Hsin-Chu Branch (NTUH) in all statistical hypothesis tests adopted.