Table 4.
PLS2 model predictions for acetic acid, acetone, 1,4-dioxane, and vinyl acetate validation and mixture samples based on 4 PCs. Positive analyte identifications are highlighted.
| Sample # | Component Actual Concentration (ppm) | Acetic Acid Algorithm Prediction | Acetone Algorithm Prediction | 1,4-Dioxane Algorithm Prediction | Vinyl Acetate Algorithm Prediction | |||
|---|---|---|---|---|---|---|---|---|
| Acetic Acid | Acetone | 1,4-Dioxane | Vinyl Acetate | Concentration (ppm) | Concentration (ppm) | Concentration (ppm) | Concentration (ppm) | |
| 1 | 0.000 | 0.000 | 1.590 | 0.000 | 0.069 | 0.166 | 1.746 | 0.030 |
| 2 | 0.000 | 0.000 | 0.000 | 1.131 | 0.000 | 0.000 | 0.000 | 1.060 |
| 3 | 1.114 | 0.000 | 0.000 | 0.000 | 1.046 | 0.215 | 0.050 | 0.016 |
| 4 | 0.000 | 1.566 | 0.000 | 0.000 | 0.055 | 1.146 | 0.114 | 0.061 |
| 5 | 1.671 | 0.000 | 0.000 | 2.827 | 1.864 | 0.457 | 0.029 | 2.683 |
| 6 | 1.671 | 2.350 | 0.000 | 0.000 | 1.716 | 2.294 | 0.016 | 0.000 |
| 7 | 1.671 | 2.350 | 0.000 | 2.827 | 1.824 | 2.573 | 0.000 | 2.500 |
| 8 | 0.000 | 2.350 | 0.000 | 2.827 | 0.000 | 2.747 | 0.000 | 2.586 |