Table 9 Prediction results for \(^{13}C\) shifts using increasing numbers of spectra
| Â | Â | Â | 100 | 250 | 500 | 1000 | 2321 |
|---|---|---|---|---|---|---|---|
Chloroform-D1 (CDCl3) | 2023 model | MAE (ppm) | 9.56 | 7.49 | 5.90 | 4.95 | 3.04 |
RMSE (ppm) | 19.79 | 14.90 | 9.60 | 7.59 | 4.27 | ||
MASE | 0.20 | 0.15 | 0.12 | 0.10 | 0.06 | ||
\(\sigma\) (ppm) | 19.46 | 10.56 | 8.08 | 5.67 | 4.21 | ||
HOSE code | MAE (ppm) | 4.99 | 4.54 | 4.13 | 3.86 | 3.09 | |
RMSE (ppm) | 7.43 | 7.01 | 6.59 | 6.30 | 5.43 | ||
MASE | 0.10 | 0.09 | 0.08 | 0.08 | 0.06 | ||
\(\sigma\) (ppm) | 7.42 | 7.00 | 6.59 | 6.30 | 5.43 | ||
Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO) | 2023 model | MAE (ppm) | 8.09 | 4.80 | 3.17(454) | n/a | n/a |
RMSE (ppm) | 17.32 | 7.33 | 5.04 (454) | n/a | n/a | ||
MASE | 0.18 | 0.10 | 0.07 (454) | n/a | n/a | ||
\(\sigma\) (ppm) | 16.62 | 7.03 | 4.98 (454) | n/a | n/a | ||
HOSE code | MAE (ppm) | 4.74 | 4.08 | 3.61 (454) | n/a | n/a | |
RMSE (ppm) | 7.18 | 6.42 | 5.99 (454) | n/a | n/a | ||
\(\sigma\) (ppm) | 7.17 | 6.42 | 5.99 (454) | n/a | n/a | ||
MASE | 0.11 | 0.09 | 0.08 (454) | n/a | n/a | ||
Methanol-D4 (CD3OD) | 2023 model | MAE (ppm) | 9.46 | 5.29 | 3.08 (349) | n/a | n/a |
RMSE (ppm) | 20.76 | 11.56 | 4.90 (349) | n/a | n/a | ||
MASE | 0.22 | 0.12 | 0.07 (349) | n/a | n/a | ||
\(\sigma\) (ppm) | 19.71 | 11.47 | 4.90 (349) | n/a | n/a | ||
HOSE code | MAE (ppm) | 4.12 | 3.66 | 3.15 (349) | n/a | n/a | |
RMSE (ppm) | 6.73 | 6.22 | 5.57 (349) | n/a | n/a | ||
\(\sigma\) (ppm) | 6.73 | 6.22 | 5.57 (349) | n/a | n/a | ||
MASE | 0.10 | 0.09 | 0.07 (349) | n/a | n/a |