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Table 10 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 199.1050

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
DTXSID40514171
Candidate 2
DTXSID00556299
Candidate 3
DTXSID20776997
Candidate 4
DTXSID50511555
Spectral terms (raw scores)
 FragmenterScore 19.48 2.43 8.12 6.00
 OfflineMetFusion 2.808 2.809 2.800 2.810
 OfflineIndivMoNA 0 0 0 0
Metadata terms (raw scores)
 CPDAT_COUNT 0 0 0 0
 DATA_SOURCES 1 2 1 1
 KEMIMARKET_EXPO 0 0 0 0
 KEMIMARKET_HAZ 0 0 0 0
 NORMANSUSDAT 0 0 0 0
 REACH2017 0 0 0 0
 INDACT 0 0 0 0
MetFrag Score (weighted)
 Total 2.50 2.12 1.91 1.81
  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. Full details on the candidates are available in MassIVE