Table 2.
Predicted TEAC with different methods using LOOCV (No. 1–57) and test set (No. 58–75).
| No. | Experimental TEAC/mM TE | Predicted TEAC/mM TE | ||
|---|---|---|---|---|
| SVR | ANN | MLR | ||
| 1 | 1.56 | 0.821 | 0.425 | 0.603 |
| 2 | 0.93 | 0.379 | 0.129 | 0.197 |
| 3 | 0.82 | 0.513 | 0.08 | 0.204 |
| 4 | 0.007 | 0.259 | 0.04 | − 0.508 |
| 5 | 1.22 | 0.89 | 0.603 | 0.897 |
| 6 | 0.037 | 0.41 | 0.422 | 0.25 |
| 7 | 0.025 | 0.456 | 0.298 | 0.256 |
| 8 | 0.028 | 0.462 | 0.281 | 0.251 |
| 9 | 0.092 | 0.359 | 0.414 | 0.209 |
| 10 | 0.005 | 0.261 | − 0.165 | − 0.518 |
| 11 | 5.29 | 4.57 | 4.808 | 4.24 |
| 12 | 3.71 | 4.62 | 4.99 | 3.76 |
| 13 | 3.04 | 3.20 | 3.24 | 3.05 |
| 14 | 2.39 | 2.35 | 2.67 | 2.06 |
| 15 | 2.02 | 1.80 | 1.71 | 1.82 |
| 16 | 2.18 | 2.19 | 2.22 | 2.11 |
| 17 | 1.56 | 1.02 | 1.73 | 1.06 |
| 18 | 0.707 | − 0.145 | 0.107 | 0.186 |
| 19 | 2.42 | 2.52 | 2.49 | 2.36 |
| 20 | 1.93 | 1.40 | 1.45 | 1.60 |
| 21 | 1.43 | 0.826 | 0.435 | 1.40 |
| 22 | 2.18 | 2.35 | 2.57 | 2.35 |
| 23 | 0.081 | 0.608 | 0.619 | 0.948 |
| 24 | 1.47 | 1.49 | 1.55 | 1.37 |
| 25 | 0.083 | 0.656 | 0.318 | 0.705 |
| 26 | 0.003 | − 0.195 | 0.09 | − 0.536 |
| 27 | 0.098 | 0.358 | 0.195 | 0.509 |
| 28 | 0.104 | 0.358 | − 0.006 | 0.503 |
| 29 | 0.000 | − 0.284 | − 0.246 | − 0.544 |
| 30 | 0.101 | 0.642 | 0.491 | 0.947 |
| 31 | 0.072 | − 0.344 | − 0.182 | − 0.04 |
| 32 | 0.005 | − 0.217 | − 0.026 | − 0.537 |
| 33 | 5.25 | 5.00 | 5.44 | 4.22 |
| 34 | 6.14 | 5.37 | 5.97 | 6.74 |
| 35 | 2.14 | 1.47 | 1.32 | 1.66 |
| 36 | 1.62 | 1.75 | 1.94 | 1.42 |
| 37 | 0.558 | 0.863 | 0.858 | 0.756 |
| 38 | 0.002 | 0.574 | − 0.03 | − 0.503 |
| 39 | 1.18 | 0.821 | 0.378 | 0.854 |
| 40 | 0.164 | 0.166 | − 0.023 | − 0.018 |
| 41 | 0.001 | 0.2 | − 0.021 | − 0.506 |
| 42 | 0.253 | 0.509 | 0.566 | 0.841 |
| 43 | 0.104 | − 0.443 | 0.182 | 0.048 |
| 44 | 0.209 | 0.719 | 0.624 | 1.048 |
| 45 | 1.93 | 1.13 | 1.09 | 1.62 |
| 46 | 1.07 | 0.483 | 0.376 | 0.925 |
| 47 | 0.548 | 0.496 | 0.6 | 0.937 |
| 48 | 0.076 | 0.486 | 0.587 | 0.884 |
| 49 | 0.069 | 0.501 | 0.582 | 0.928 |
| 50 | 0.068 | 0.511 | 0.528 | 0.886 |
| 51 | 0.077 | 0.465 | 0.537 | 0.905 |
| 52 | 0.076 | 0.507 | 0.517 | 0.955 |
| 53 | 0.072 | 0.606 | 0.512 | 0.953 |
| 54 | 0.105 | − 0.341 | 0.031 | − 0.029 |
| 55 | 0.009 | − 0.162 | − 0.098 | − 0.525 |
| 56 | 0.105 | 0.318 | 0.263 | 0.254 |
| 57 | 0.124 | 0.204 | 0.259 | 0.876 |
| 58 | 1.31 | 0.995 | 0.812 | 0.938 |
| 59 | 1.15 | 0.903 | 0.812 | 0.94 |
| 60 | 5.95 | 5.87 | 6.05 | 5.06 |
| 61 | 2.68 | 3.28 | 3.13 | 3.04 |
| 62 | 1.59 | 2.29 | 2.08 | 2.34 |
| 63 | 1.12 | 1.30 | 1.21 | 1.63 |
| 64 | 1.79 | 2.43 | 2.17 | 2.34 |
| 65 | 0.001 | 0.110 | − 0.179 | − 0.463 |
| 66 | 0.097 | 0.524 | 0.608 | 0.889 |
| 67 | 0.077 | 0.543 | 0.511 | 0.671 |
| 68 | 2.53 | 2.57 | 2.13 | 2.39 |
| 69 | 1.35 | 0.649 | 0.666 | 0.732 |
| 70 | 0.383 | 0.246 | 0.261 | 0.204 |
| 71 | 0.003 | − 0.357 | − 0.191 | − 0.527 |
| 72 | 0.308 | 0.423 | 0.582 | 0.778 |
| 73 | 1.62 | 1.30 | 1.23 | 1.56 |
| 74 | 0.068 | 0.501 | 0.581 | 0.924 |
| 75 | 0.073 | − 0.388 | − 0.158 | − 0.208 |