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Table 11 Candidates for six m/z meriting further identification efforts based on individual evaluations

From: Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows

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
  1. Candidates were evaluated on an individual level for 6 m/z (selected out of 22 m/z as representative examples). Full details on further candidates are available in MassIVE