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Table 5 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 278.1062 (ultimately identified as metazachlor with Level 1 confidence)

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

MetFrag Scoring terms Candidate 1
DTXSID4058156
Candidate 2
DTXSID90916646
Candidate 3
DTXSID40736053
Candidate 4
DTXSID30150421
Spectral terms (raw scores)
 FragmenterScore 95.30 18.00 61.52 47.52
 OfflineMetFusion 4.64 3.65 3.25 2.99
 OfflineIndivMoNA 1.00 0 0 0
Metadata terms (raw scores)
 CPDAT_COUNT 0 0 0 0
 DATA_SOURCES 47 2 1 7
 KEMIMARKET_EXPO 16 0 0 0
 KEMIMARKET_HAZ 9 0 0 0
 NORMANSUSDAT 1 0 0 0
 REACH2017 1 1 0 0
 INDACT 0 0 0 0
MetFrag Score (weighted)
 Total 7.00 1.52 1.37 1.29
  1. Raw scores are given for interpretability; the maximum raw score over all candidates (used to normalise for the ranking) is indicated in bold. The final MetFrag Score is a sum of the normalised and weighted scoring terms as described in the Methods. Here, Candidate 1 has the highest overall MetFrag Score, supported by both spectral and metadata scoring terms. Full details on the candidates are available in MassIVE