Table 4 MetFrag Score breakdown for the top candidates of four m/z
| MetFrag Score (weighted) | ||||
|---|---|---|---|---|
| 7.00 | 4.63 | 2.95 | 2.50 | |
| MetFrag Score distribution classification |
High (> 6) |
Moderate (3–6) |
Moderate (~ 3–6; borderline) | Low (< 3) |
| Scenario | Scenario 1—high Spectral and Metadata scores | 2—low Spectral and High Metadata scores | 3—high Spectral and Low Metadata scores | 4—low Spectral and Metadata scores |
| m/z | 278.1062 | 187.0938 | 152.0198 | 199.1050 |
| MetFrag Score breakdown (top candidate only) | ||||
| Spectral terms (raw scores) | ||||
| FragmenterScore | 95.30 | 7.88 | 217.84 | 19.48 |
| OfflineMetFusion | 4.64 | 0.88 | 2.06 | 2.81 |
| OfflineIndivMoNA | 1.00 | 0 | 0 | 0 |
| Metadata terms (raw scores) | ||||
| CPDAT_COUNT | 0 | 0 | 0 | 0 |
| DATA_SOURCES | 47 | 42 | 1 | 1 |
| KEMIMARKET_EXPO | 16 | 11 | 0 | 0 |
| KEMIMARKET_HAZ | 9 | 2 | 0 | 0 |
| NORMANSUSDAT | 1 | 1 | 0 | 0 |
| REACH2017 | 1 | 1 | 0 | 0 |
| INDACT | 0 | 0 | 0 | 0 |