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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