Table 6 Prediction results for \(^{19}F\) shifts using increasing numbers of spectra
| Â | Â | 100 | 250 | 500 | 957 |
|---|---|---|---|---|---|
2019 model | MAE (ppm) | 79.43 | 72.68 | 69.65 | 57.82 |
RMSE (ppm) | 82.54 | 84.04 | 73.23 | 61.86 | |
MASE | 1.21 | 1.51 | 1.64 | 1.36 | |
\(\sigma\) (ppm) | 47.32 | 93.13 | 43.18 | 41.61 | |
2023 model | MAE (ppm) | 22.25 | 15.94 | 13.32 | 9.77 |
RMSE (ppm) | 45.19 | 38.46 | 34.02 | 27.95 | |
MASE | 0.34 | 0.33 | 0.31 | 0.22 | |
\(\sigma\) (ppm) | 43.57 | 37.56 | 33.44 | 27.73 | |
HOSE code | MAE (ppm) | 12.21 | 10.53 | 7.87 | 7.38 |
RMSE (ppm) | 25.97 | 29.68 | 20.16 | 23.33 | |
\(\sigma\) (ppm) | 25.70 | 29.45 | 20.13 | 23.32 | |
MASE | 0.18 | 0.21 | 0.18 | 0.17 | |
Missing predictions | 1.93 | 2.88 | 7.38 | 4.75 |