Table 2 Data cleaning results on the dataset from Obach et al. [17], the SIN list from ChemSec [18] and the EPISuite™ solubility dataset
Category | Obach et al. [17] | SIN list [18] | EPISuite™ |
|---|---|---|---|
Total | 668 | 913 | 5761 |
Maintain (w/duplicates) | 607 | 256 | 4635 |
Maintain (w/o duplicates) (H reliability) | 514 | 163 | 3536 |
Maintain (w/o duplicates) (M reliability) | 85 | 68 | 850 |
Manual check | 47 | 115 | 639 |
Rejected (mixtures) | 0 | 23 | 9 |
Rejected (inorganic or unusual elements) | 2 | 194 | 96 |
Rejected (missing/ambiguous) | 12 | 394 | 395 |
Maintain (manual check) (w/duplicates) | 652 | 335 | 5014 |
Maintain (manual check) (w/o duplicates) (H reliability) | 515 | 163 | 3554 |
Maintain (manual check) (w/o duplicates) (M reliability) | 128 | 127 | 1171 |
Rejected (manual check failed) | 2 | 36 | 260 |