Table 3.
Comparison of classification results for the azeotropic behavior of mixtures calculated using OCHEM and Oprisiu[4]models
|
5-Fold Cross Validation (400 mixtures)* |
Test set (95 mixtures) |
||||
|---|---|---|---|---|---|
| OCHEM compound out | OCHEM mixture out | Oprisiu [[4]] mixture out | OCHEM mixture out | Oprisiu [[4]] mixture out | |
| Balanced Accuracy |
0.80 ± 0.04 |
0.78 ± 0.04 |
0.82 |
0.85 ± 0.07 |
0.82 |
| Recall of zeotrops |
0.77 |
0.77 |
0.78 |
0.74 |
0.73 |
| Recall of azeotropes | 0.83 | 0.80 | 0.85 | 0.95 | 0.91 |
*OCHEM models were developed using 465 mixtures, which also included pure compounds.