Table 4
Performance parameters of the different proposed models for prediction of SP or PEN.
| Predicted Property | Variable(s) used in Modelling | Type of Model | Number of PCs (For PLS models) | Calibration |
Validation (LOO) |
||||
|---|---|---|---|---|---|---|---|---|---|
| R 2 | RMSEC | Bias | R 2 | RMSECV | Bias | ||||
| SP (°C) | VisDy100 | Log Modela | – | 0.976 | 2.2 | 0 | 0.920 | 2.6 | 0 |
| FT-IR | PLS | 8 | 0.999 | 0.5 | 0 | 0.977 | 2.3 | 0.5 | |
| H-NMR | PLS | 2 | 0.320 | 11.7 | 0 | 0.055 | 14.0 | −1.7 | |
| VisDy100, AspC5, AspC7, N, SD5%, SD30% | PLS | 4 | 0.995 | 1.0 | 0 | 0.987 | 1.7 | 0.2 | |
| PEN (dmm) | VisDy100 | Power Model | – | 0.936 | 25 | 0 | 0.930 | 31 | −7 |
| FT-IR | PLS | 5 | 0.912 | 35 | −1 | 0.717 | 65 | −2 | |
| H-NMR | PLS | 2 | 0.206 | 102 | 0 | 0.026 | 117 | 8 | |
| VisDy100, CCR, H/C, SD0.5%, SD30% | PLS | 4 | 0.988 | 13 | −2 | 0.973 | 20 | −6 | |