Table 2.
List of the 30 VOCs that have a p-value less than 0.1 via the Student’s T-test or Wilcoxon’s Rank sum test when distinguishing between mice with localized and metastasized breast cancer.
| Name | Abbrev. | RT (min) | T test p-value | Rank-sum p-value | Regulation | CAS # |
|---|---|---|---|---|---|---|
| Menadione*,ǂ | MENA | 16.98 | 4.3E-4 | 7.1E-4 | down | 58-27-5 |
| 2,6-Dimethylhepta-2,4-diene*,ǂ | 6-DMH | 5.53 | 0.012 | 5.3E-4 | up | 4634-87-1 |
| 1-Octen-3-one* | 1-OCT | 8.26 | 0.040 | 0.136 | down | 4312-99-6 |
| 2,6,6-Trimethyl-2-cyclohexene-1,4-dione* | TRIM | 11.32 | 0.050 | 0.009 | down | 1125-21-9 |
| Bicyclo [2.2.1]heptane, 7,7-dimethyl-2-methylene* ,ǂ | BCY2 | 8.52 | 0.069 | 0.072 | up | 471-84-1 |
| 2(3H)-Furanone, 5-hexyldihydro-* | 1-FUR | 16.21 | 0.221 | 0.096 | up | 706-14-9 |
| Benzaldehyde | BNZA | 7.88 | 0.003 | 0.002 | down | 100-52-7 |
| D-Limonene | DLIM | 9.32 | 0.005 | 0.018 | up | 5989-27-5 |
| 1,3,5-Undecatriene ǂ | UNDE | 11.9 | 0.007 | 0.007 | up | 51447-08-6 |
| Benzene, 4-ethenyl- 1,2-dimethyl- | BNZE | 10.45 | 0.009 | 0.020 | up | 27831-13-6 |
| 2,6-Di-tert-butylbenzoquinone | DTBQ | 16.24 | 0.012 | 0.016 | up | 719-22-2 |
| Hexadecane | HXDC | 19.31 | 0.018 | 0.003 | up | 544-76-3 |
| 5-methyl-2-propan-2-ylcyclohex-3-en-1-one | 3-CON | 13.99 | 0.037 | 0.037 | down | NA |
| 4-Hexen-3-one, 4,5-dimethyl | 4-HEX | 8.57 | 0.042 | 0.044 | up | 17325-90-5 |
| 2-Propanamine, 2-methyl | 2-PRO | 2.55 | 0.050 | 0.044 | down | 75-64-9 |
| 1H-Indole, 6-methyl- | 1-IND | 12.73 | 0.052 | 0.052 | down | 3420-02-8 |
| Ethyl (E)-4-ethoxy-2-oxobut-3-enoate | ETOX | 12.49 | 0.061 | 0.107 | up | NA |
| Caryophyllene | CRYO | 17.56 | 0.068 | 0.039 | up | 87-44-5 |
| (E)-α-Bisabolene | CYCL | 17.29 | 0.070 | 0.097 | up | 17627-44-0 |
| 2-Hexenal, 2-ethyl- | 2-HEX | 6.82 | 0.072 | 0.086 | up | 645-62-5 |
| 3-Heptanone | 3-HEP | 6.34 | 0.081 | 0.033 | up | 106-35-4 |
| 1-Propanone, 2-methyl-1-(2-methylphenyl)- | 1-PRO | 13.85 | 0.083 | 0.082 | up | 2040-14-4 |
| Farnesene | FRNS | 16.76 | 0.088 | 0.748 | down | 502-61-4 |
| Benzeneacetaldehyde ǂ | BNAT | 9.61 | 0.088 | 0.190 | down | 122-78-1 |
| Pinocarvone ǂ | PINC | 11.66 | 0.092 | 0.132 | down | 30460-92-5 |
| n-Tridecan-1-ol | TRID | 17.91 | 0.098 | 0.367 | down | 26248-42-0 |
| 2-Pentanone | 2-PEN | 2.8 | 0.099 | 0.025 | up | 107-87-9 |
| Thiophene, 2-pentyl- | THIO | 11.59 | 0.197 | 0.058 | up | 4861-58-9 |
| Quinoline, 1,2,3,4-tetrahydro- | QUIN | 13.19 | 0.326 | 0.051 | down | 635-46-1 |
| 2,4-Di-tert-butylphenol | DTBP | 16.8 | 0.030 | 0.018 | up | 128-39-2 |
Features bolded are also found in Table 1, 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 localized/metastasized via PCA.