Table 2.
The accuracy of retention index prediction for polar stationary phases.
| Model | Metric | Data Sets | ||
|---|---|---|---|---|
| NIST | FLAVORS | ESSOILS | ||
| CNNPolar | RMSE | 92.0 | 92.3 | 70.1 |
| MAE | 47.3 | 53.8 | 46.9 | |
| MdAE | 23.4 | 32.9 | 30.8 | |
| MPE | 3.12 | 3.40 | 2.84 | |
| MdPE | 1.56 | 2.21 | 1.73 | |
| MLPPolar | RMSE | 82.5 | 94.2 | 64.6 |
| MAE | 45.8 | 52.3 | 45.6 | |
| MdAE | 27.4 | 27.5 | 31.0 | |
| MPE | 3.07 | 3.26 | 2.77 | |
| MdPE | 1.80 | 1.86 | 1.89 | |
| Average | RMSE | 80.3 | 86.1 | 58.8 |
| MAE | 41.7 | 46.6 | 40.4 | |
| MdAE | 22.0 | 26.1 | 26.4 | |
| MPE | 2.77 | 2.93 | 2.47 | |
| MdPE | 1.45 | 1.74 | 1.59 | |
| Previous works [23,25,26] | RMSE | 154 | 125.4 | 177.3 |
| MAE | 101 | 89.8 | 139.0 | |
| MdAE | 64 | 68.6 | 123.5 | |
| MPE | 5.7 | 5.76 | 8.42 | |
| MdPE | 3.9 | 4.49 | 7.09 | |
| Linear model [23] |
RMSE | 129.1 | 157.6 | 91.8 |
| MAE | 72.5 | 92.4 | 61.7 | |
| MdAE | 41.2 | 47.4 | 43.2 | |
| MPE | 4.75 | 5.76 | 3.62 | |
| MdPE | 2.77 | 3.07 | 2.57 | |