Table 5.
Influence rules for known chemical formula dataest assignment results.
| Rules | Detailed rules | Formularity | TRFU | ICBM | MFAssign | NOMspectra | TEnvR |
|---|---|---|---|---|---|---|---|
| Rate at which rules lead to incorrect assignment results (%) | |||||||
| Filter rules | Nitrogen rule* | – | – | – | – | 8 | – |
| NSP Rules | – | – | 10 + 8 | – | – | – | |
| DBE-O limit | – | 8 + 4 | – | 4 | / | – | |
| Separate filter | – | – | 2 | 24 | – | 6 | |
| Elemental limits | / | / | / | / | 2 | / | |
| Selection rules | Lower of heteroatoms | 12 | 12 | – | – | – | – |
| Homologous sequence | – | – | 8 | 8 | / | 8 | |
| Lower errors | / | / | – | – | 12 | / | |
| Simpler MF | – | – | – | – | – | 8 | |
| Lower black carbon | – | 4 | – | – | – | – | |
| Else | 6 + 6 | 10 | / | / | 6 | / | |
The dataset used to assess incorrect rates was summarized in Table S4. The slash indicated that the rule in the method did not cause error rate. The short horizontal line represented that the method did not have the rule. Bolded and unbolded numbers were the incorrect rates due to unassigned MF and misassigned MF, respectively. Else is an assignment error caused by an isotope or an unidentifiable cause.