Table 1.
List of the 43 VOCs that have a p-value less than 0.1 via the Student’s T-test or Wilcoxon’s Rank sum test when classifying mice with no cancer and mice that have breast cancer.
| Name | Abbrev. | RT (min) | T test p-value | Rank-sum p-value | Regulation | CAS # |
|---|---|---|---|---|---|---|
| 5-Octen-1-ol, (Z)-* | 5-OCT | 8.6 | 2.3E-4 | 1.4E-4 | down | 64275-73-6 |
| Benzene, 4-ethenyl- 1,2-dimethyl-* ,ǂ | BNZE | 10.45 | 4.5E-4 | 6.3E-4 | down | 27831-13-6 |
| Bicyclo[3.1.0] hexan-2-one, 3,3,6-trimethyl-*,ǂ | BCY3 | 8.87 | 0.003 | 7.6E-4 | down | 53966-40-8 |
| Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene* ,ǂ | BCY2 | 8.52 | 0.006 | 0.006 | down | 471-84-1 |
| Pinocarvone* ,ǂ | PINC | 11.66 | 0.017 | 0.002 | down | 30460-92-5 |
| Benzyl methyl disulfide* | BMDS | 15.07 | 0.076 | 0.052 | down | 699-10-5 |
| Benzene, 1-ethyl-4-methoxy-ǂ | BETH | 11.07 | 3.2E-4 | 0.002 | down | 1515-95-3 |
| Amantadine | AMAN | 12.61 | 0.001 | 0.008 | down | 768-94-5 |
| Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- | BEHX | 16.45 | 0.002 | 0.019 | down | 644-30-4 |
| Bergamotene | BERG | 16.56 | 0.002 | 0.002 | down | 17699-05-7 |
| 1,3,5-Undecatriene ǂ | UNDE | 11.9 | 0.002 | 3.7E-4 | down | 51447-08-6 |
| Benzeneacetaldehyde ǂ | BNAT | 9.61 | 0.006 | 9.4E-4 | down | 122-78-1 |
| Sorbic acid vinyl ester | SORB | 8.56 | 0.008 | 8.8E-4 | down | 42739-26-4 |
| 4(1 H)-Pyridone | 4-PYR | 8.43 | 0.010 | 0.019 | up | 108-96-3 |
| (E)-α-Bisabolene | CYCL | 17.29 | 0.011 | 0.008 | down | 17627-44-0 |
| Farnesene | FRNS | 16.76 | 0.013 | 0.026 | up | 502-61-4 |
| Ethanone, 1-(1H-pyrrol-2-yl)- | ETHP | 9.93 | 0.015 | 0.013 | down | 1072-83-9 |
| Himachalol | HIMA | 19.23 | 0.017 | 0.024 | down | 1891-45-8 |
| 2-Hexanone | 2-HXO | 4.43 | 0.017 | 0.009 | down | 591-78-6 |
| Ethanone, 2-cyclohexyl-1-(1-methyl-1H-imidazol-4-yl)- | ETCH | 19.51 | 0.019 | 0.003 | down | 69393-35-7 |
| (Z)-γ-Bisabolene | 1-MCY | 16.94 | 0.021 | 0.005 | down | 495-62-5 |
| 1-(4-butoxy-2-methylphenyl)ethanone | 4-BUT | 19.42 | 0.021 | 0.004 | down | NA |
| Benzenemethanol, 4-trimethyl- | BEME | 11.97 | 0.022 | 0.014 | down | 1197-01-9 |
| Benzaldehyde, 4-ethyl- | BENE | 11.88 | 0.029 | 0.125 | down | 4748-78-1 |
| Bisobolol | BIBO | 19.22 | 0.034 | 0.072 | down | 515-69-5 |
| Benzene, n-butyl- | BZNB | 8.81 | 0.038 | 0.021 | down | 104-51-8 |
| Benzene, [(methylsulfonyl)methyl]- | BNMS | 15.08 | 0.045 | 0.026 | down | 3112-90-1 |
| Benzene, 1,3-diethyl-5-methyl- | BNDI | 12.75 | 0.050 | 0.050 | up | 2050-24-0 |
| Formamide, N-phenyl- | FORM | 12.54 | 0.051 | 0.022 | down | 103-70-8 |
| Benzaldehyde | BNZA | 7.88 | 0.063 | 0.018 | up | 100-52-7 |
| 2-Propanamine, 2-methyl | 2-PRO | 2.55 | 0.069 | 0.582 | down | 75-64-9 |
| Cyclohexanol, 2,6-dimethyl- | CHXO | 9.99 | 0.069 | 0.302 | down | 5337-72-4 |
| 1,4-Pentadiene | 1-PEN | 1.62 | 0.081 | 0.018 | down | 591-93-5 |
| D-Limonene | DLIM | 9.32 | 0.084 | 0.066 | down | 5989-27-5 |
| Phenol, 2,4-dichloro- | PHEN | 11.7 | 0.092 | 0.108 | down | 120-83-2 |
| 2-Pentanone, 3-methyl- | 2-PTM | 3.78 | 0.097 | 0.070 | down | 565-61-7 |
| Thiophene, 2-pentyl- | THIO | 11.59 | 0.139 | 0.061 | up | 4861-58-9 |
| Benzene, 1-isothiocyanato-2-methyl- | BISO | 13.73 | 0.156 | 0.029 | up | 614-69-7 |
| Hexadecane | HXDC | 19.31 | 0.158 | 0.056 | down | 544-76-3 |
| Benzene, 1-ethenyl-4-ethyl | BNET | 10.39 | 0.173 | 0.029 | down | 3454-07-7 |
| β-Irone | 3-BUT | 19.05 | 0.210 | 0.094 | down | 79-70-9 |
| Terpineol | TERP | 12.07 | 0.226 | 0.043 | down | 98-55-5 |
| (+)-α-himachalene | 1-BEN | 16.82 | 0.259 | 0.042 | down | 3853-83-6 |
Features bolded are also found in Table 2, VOCs that have an asterisk (*) were utilized for two class LDA, and VOCs with a cross (ǂ) were utilized for three class LDA. All VOCs in the table were utilized to discriminate between cancer/no cancer via PCA.