Table 3 Correlation matrix of quantum mechanics parameters for Set A and the single-parameter ROC AUC performance.
| Â | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | AUC |
|---|---|---|---|---|---|---|---|---|---|---|---|
1. NitFormE (Eq. 1) | 1 | 1.0 | 1.0 | 0.8 | -0.2 | -0.8 | -0.3 | 0.3 | 0.9 | -0.3 | 0.74 |
2. NitFormE (Eq. 2) | 1.0 | 1 | 1.0 | 0.8 | -0.2 | -0.8 | -0.3 | 0.3 | 0.9 | -0.3 | 0.73 |
3. NitFormE (Eq. 3) | 1.0 | 1.0 | 1 | 0.7 | -0.2 | -0.8 | -0.3 | 0.3 | 0.9 | -0.3 | 0.73 |
4. RadicalFormE (Eq. 4) | 0.8 | 0.8 | 0.7 | 1 | 0.0 | -0.5 | -0.2 | 0.2 | 0.7 | -0.3 | 0.68 |
5. Anion Form. E. (Eq. 5) | -0.2 | -0.2 | -0.2 | 0.0 | 1 | 0.4 | 0.8 | 0.6 | 0.1 | 0.2 | 0.60 |
6. AM1 HOMO E | -0.8 | -0.8 | -0.8 | -0.5 | 0.4 | 1 | 0.5 | -0.3 | -0.7 | 0.4 | 0.74 |
7. AM1 LUMO E | -0.3 | -0.3 | -0.3 | -0.2 | 0.8 | 0.5 | 1 | 0.7 | -0.1 | 0.2 | 0.60 |
8. HOMO-LUMO E | 0.3 | 0.3 | 0.3 | 0.2 | 0.6 | -0.3 | 0.7 | 1 | 0.5 | -0.1 | 0.56 |
9. Nitrenium Charge | 0.9 | 0.9 | 0.9 | 0.7 | 0.1 | -0.7 | -0.1 | 0.5 | 1 | -0.2 | 0.66 |
10. Expermental Ames (Ames+ = 1) | -0.3 | -0.3 | -0.3 | -0.3 | 0.2 | 0.4 | 0.2 | -0.1 | -0.2 | 1 | Â |