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 |