Design | Method | Q(%) | SE(%) | SP(%) | MCC |
---|---|---|---|---|---|
40% Test Set | SIMCA | 71 | 75 | 67 | - |
 | RP | 71 | 79 | 63 | - |
 | SFGA | 73.5 | 75 | 72 | - |
 | InChI-NGN | 65.1 | 62.5 | 68.4 | 0.307 |
Leave-20%-Out | SIMCA | 78±9 | 79±9 | 77±9 |  |
 | RP | 69.5±12 | 72±12 | 67±12 | - |
 | SFGA | 74±9.5 | 76±9 | 72±10 | - |
 | InChI-NGN | 72.2±1.36 | 74.4±1.01 | 68.7±2.45 | 0.421±0.275 |