Open Access
Table 1.
Performance metrics of PAH mixture classification across 12 size and charge categories.
| Category | Training size | Precision | Recall | F1 score |
|---|---|---|---|---|
| Small | 13 626 | 0.985 | 0.983 | 0.985 |
| Medium | 4638 | 0.910 | 0.938 | 0.923 |
| Large | 663 | 0.975 | 0.992 | 0.983 |
| −1 | 1639 | 0.970 | 0.983 | 0.977 |
| 0 | 12730 | 0.893 | 0.973 | 0.930 |
| +1 | 2379 | 0.977 | 0.980 | 0.977 |
| +2 | 2179 | 0.987 | 0.947 | 0.963 |
| Average | – | 0.957 | 0.971 | 0.963 |
Notes. Results are grouped by molecular size (NC < 50, 50–99, and ≥100) and charge state (−1, 0, +1, and +2).
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