m/z | MetFrag results scenario | Candidates for further consideration | Justification for candidate recommendation |
---|---|---|---|
278.1062 | Scenario 1 | 1 | High MetFrag Score overall (high Spectral and Metadata scores); subsequent candidates very poor in comparison |
187.0938 | Scenario 2 | 4 | Moderate MetFrag Score overall (low Spectral but high Metadata scores); MetFrag Scores very similar across candidates, therefore all worth consideration |
249.0728 | Scenario 2 (additional example) | 1 | Moderate MetFrag Score overall (low Spectral but high Metadata Scores); non-zero KEMIMARKET_EXPO and KEMIMARKET_HAZ, and presence in REACH2017 suspect list unlike subsequent candidates |
142.0975 | Scenario 2 (additional example) | 1 | Moderate MetFrag Score overall (low Spectral but high Metadata Scores); non-zero KEMIMARKET_EXPO and KEMIMARKET_HAZ, and presence in REACH2017 suspect list unlike subsequent candidates |
152.0198 | Scenario 3 | 0–1 | Moderate MetFrag Score overall (high Spectral but low Metadata scores); borderline low MetFrag Score, only worth (weakly) considering Candidate 1 |
199.1050 | Scenario 4 | 0–1 | Low MetFrag Score overall (low Spectral and Metadata scores); only worth (weakly) considering Candidate 1 |