Design | Method | Q(%) | SE(%) | SP(%) | MCC |
---|---|---|---|---|---|
40% Test Set | SIMCA | 72 | 68 | 76 | - |
 | RP | 69 | 64 | 74 | - |
 | SFGA | 75.5 | 70 | 81 | - |
 | InChI-NGN | 63.2 | 62.1 | 64.6 | 0.265 |
Leave-20%-Out | SIMCA | 71.5±11.0 | 73±10 | 70±12 | - |
 | RP | 65.5±12 | 68±12 | 65±12 | - |
 | SFGA | 68.5±12 | 69±11 | 68±13 | - |
 | InChI-NGN | 69.9±1.98 | 73.4±1.87 | 65.3±2.29 | 0.387±0.041 |