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Table 7 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 249.0728

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
DTXSID50885566
Candidate 2
DTXSID60154230
Candidate 3
DTXSID70233803
Candidate 4
DTXSID80278866
Spectral terms (raw scores)
 FragmenterScore 0 0 0 0
 OfflineMetFusion 0.67 0.64 0.63 0.70
 OfflineIndivMoNA 0 0 0 0
Metadata terms (raw scores)
 CPDAT_COUNT 0 0 0 0
 DATA_SOURCES 6 3 3 2
 KEMIMARKET_EXPO 2 0 0 0
 KEMIMARKET_HAZ 3 0 0 0
 NORMANSUSDAT 0 0 0 0
 REACH2017 1 0 0 0
 INDACT 0 0 0 0
MetFrag Score (weighted)
 Total 4.43 1.39 1.38 1.30
  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, differences in candidates’ Metadata scores allowed them to be differentiated from each other despite equally poor Spectral scores. Full details on the candidates are available in MassIVE