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Table 6 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 187.0938

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
DTXSID5020526
Candidate 2
DTXSID70198185
Candidate 3
DTXSID10185791
Candidate 4
DTXSID70382365
Spectral terms (raw scores)
 FragmenterScore 7.88 65.03 50.21 40.46
 OfflineMetFusion 0.88 1.04 1.01 0.86
 OfflineIndivMoNA 0 0 0 0
Metadata terms (raw scores)
 CPDAT_COUNT 0 0 0 0
 DATA_SOURCES 42 7 5 7
 KEMIMARKET_EXPO 11 2 2 6
 KEMIMARKET_HAZ 2 3 3 3
 NORMANSUSDAT 1 1 1 1
 REACH2017 1 1 1 0
 INDACT 0 0 0 0
MetFrag Score (weighted)
 Total 4.63 4.34 4.03 3.65
  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 despite low Spectral term scores due to its high scoring Metadata. Full details on the candidates are available in MassIVE