Table IV.
The prediction accuracy of the models testing the prediction of crystal shape from individual solvents
| Solvent in which test set data was collected | Number of samples in test set | Experimental crystal shape | Solvent descriptors | |||||
|---|---|---|---|---|---|---|---|---|
| Variable group 1: All solvent descriptors | Variable group 2: Atom counts / bond counts + pharmacophore features | Variable group 3 Physical properties | ||||||
| Predicted shape | Prediction accuracy | Predicted shape | Prediction accuracy | Predicted shape | Prediction accuracy | |||
| 1,2-dichloroethane | 7 | Polyhedral | Polyhedral | 100% | Polyhedral | 100% | Polyhedral | 100% |
| Chloroform | 5 | Polyhedral | Polyhedral | 100% | Polyhedral | 100% | Polyhedral | 100% |
| Trichloroethylene | 4 | Polyhedral | Polyhedral | 100% | Polyhedral | 100% | Polyhedral | 100% |
| Ethanol | 9 | Polyhedral | Polyhedral | 100% | Polyhedral | 100% | Polyhedral | 100% |
| Aniline | 7 | Needle | Needle | 100% | Needle | 100% | Needle | 100% |
| Anisole | 10 | Needle | Needle | 100% | Needle | 100% | Needle | 100% |
| Toluene | 6 | Needle | Needle | 100% | Needle | 100% | Needle | 100% |
| Acetonitrile | 12 | Polyhedral | Polyhedral | 100% | Polyhedral | 100% | 10 poly, 2 nd | 83.3% |
| Acetone | 9 | Polyhedral | 7 poly, 2 nd | 77.8% | Polyhedral | 100% | Polyhedral | 100% |
| Iodomethane | 3 | Polyhedral | Polyhedral | 100% | 1 poly, 2 nd | 33.3% | Polyhedral | 100% |
| 2-propanol | 10 | 6 poly, 4 nd | polyhedral | 60.0% | polyhedral | 60.0% | 7 poly, 3 nd | 90.0% |
| 2-methoxyethanol | 10 | Polyhedral | 4 poly, 6 nd | 40.0% | 6 poly, 4 nd | 60.0% | Polyhedral | 100% |
| 2-butanol | 6 | 3 poly, 3 nd | 1 poly, 5 nd | 66.7% | 1 poly, 5 nd | 66.7% | 1 poly, 5 nd | 66.7% |
| 2-butanone | 9 | 5 poly, 4 nd | polyhedral | 55.6% | polyhedral | 55.6% | 6 poly, 3 nd | 88.9% |
| 1-methylnaphthalene | 8 | Needle | needle | 100% | needle | 100% | polyhedral | 0% |
| Methanol | 10 | 6 poly, 4 nd | polyhedral | 60.0% | polyhedral | 60.0% | polyhedral | 60.0% |
| Diethyl sulfide | 7 | 5 poly, 2 nd | polyhedral | 71.4% | polyhedral | 71.4% | needle | 28.6% |
| 1,4-dioxane | 8 | 2 poly, 6 nd | 6 poly, 2 nd | 50.0% | needle | 75.0% | polyhedral | 25.0% |
| DMF | 9 | Polyhedral | 3 poly, 5 nd | 33.3% | needle | 0% | polyhedral | 100% |
| Ethyl acetate | 6 | Polyhedral | needle | 0% | 3 poly, 3 nd | 50.0% | 4 poly, 2 nd | 66.7% |
| Acetic acid | 10 | Polyhedral | 1 poly, 9 nd | 10.0% | needle | 0% | polyhedral | 100% |
| Butyl acetate | 7 | 1 poly, 6 nd | polyhedral | 14.3% | polyhedral | 14.3% | 3 poly, 4 nd | 71.4% |
| 1-bromobutane | 7 | Needle | polyhedral | 0% | polyhedral | 0% | 2 poly, 5 nd | 71.4% |
| 1-chlorobutane | 6 | Polyhedral | needle | 0% | 1 poly, 5 nd | 16.7% | 2 poly, 4 nd | 33.3% |
| Triethylamine | 8 | Polyhedral | 2 poly, 6 nd | 25.0% | 2 poly, 6 nd | 25.0% | needle | 0% |
| 1-Octanol | 7 | Polyhedral | needle | 0% | needle | 0% | needle | 0% |
| Methyl acetate | 11 | Needle | polyhedral | 0% | polyhedral | 0% | polyhedral | 0% |
| Nitromethane | 5 | Needle | polyhedral | 0% | polyhedral | 0% | polyhedral | 0% |
Poly, polyhedral crystals; nd, needle. All training set and test set data included the relevant solvent descriptors and experimental supersaturation as x values and crystal shape labels as y values