Table 3.
Key chemical compounds (variables), which were important for sample discrimination (qualitative) and prediction (quantitative).
| Names of variables (sensors) from—retention times in column 1 (MXT-5) or in column 2 (MXT-1701) | Name of the compound | Formula |
|---|---|---|
| Qualitative sensors | ||
| 17.37–1 | Propan-2-one | C3H6O |
| 24.78–1 | Acetic acid | C2H4O2 |
| 39.43–1 | Cyclopentanone | C5H8O |
| 23.76–2 | Ethane, 1,1-dichloro- | C2H4Cl2 |
| 56.44–2 | Nonane 3-methyl | C10H22 |
| 61.19–2 | Psi-Cumene | C9H12 |
| Quantitative sensors | ||
| 14.53–1 | Trimethylamine | C3H9N |
| 17.37–1 | Propan-2-one | C3H6O |
| 20.08–1 | Ethane, 1,1-dichloro- | C2H4Cl2 |
| 24.78–1 | Acetic acid | C2H4O2 |
| 27.83–1 | 1-Hydroxy-2-propanone | C3H6O2 |
| 39.43–1 | Cyclopentanone | C5H8O |
| 16.75–2 | 2-Methylbutane | C5H12 |
| 17.38–2 | Pentane | C5H12 |
| 19.71–2 | 1,1-Dichloroethene | C2H2Cl2 |
| 23.76–2 | Ethane, 1,1-dichloro- | C2H4Cl2 |
| 27.06–2 | 2-Methylbutanal | C5H10O |
| 29.04–2 | Benzene | C6H6 |
| 41.19–2 | [E]-2-Octene | C8H16 |
| 50.08–2 | 2-mercaptoethanol | C2H6OS |
| 56.44–2 | Nonane 3-methyl | C10H22 |
| 61.19–2 | Psi-Cumene | C9H12 |