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Table 9 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 152.0198

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
DTXSID30534106
Candidate 2
DTXSID30540904
Candidate 3
DTXSID90610112
Candidate 4
DTXSID40849677
Spectral terms (raw scores)
 FragmenterScore 217.84 158.82 144.54 142.75
 OfflineMetFusion 2.06 2.08 2.17 2.02
 OfflineIndivMoNA 0 0 0 0
Metadata terms (raw scores)
 CPDAT_COUNT 0 0 0 0
 DATA_SOURCES 1 1 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 2.95 2.69 2.66 2.60
  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, the Spectral scores provided the means for MetFrag to differentiate the candidates despite their equally poor Metadata scores. Full details on the candidates are available in MassIVE