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Table 4 MetFrag Score breakdown for the top candidates of four m/z

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

  MetFrag Score (weighted)
7.00 4.63 2.95 2.50
MetFrag Score distribution classification High
(> 6)
Moderate
(3–6)
Moderate
(~ 3–6; borderline)
Low (< 3)
Scenario Scenario 1—high Spectral and Metadata scores 2—low Spectral and High Metadata scores 3—high Spectral and Low Metadata scores 4—low Spectral and Metadata scores
m/z 278.1062 187.0938 152.0198 199.1050
MetFrag Score breakdown (top candidate only)
 Spectral terms (raw scores)
 FragmenterScore 95.30 7.88 217.84 19.48
 OfflineMetFusion 4.64 0.88 2.06 2.81
 OfflineIndivMoNA 1.00 0 0 0
Metadata terms (raw scores)
 CPDAT_COUNT 0 0 0 0
 DATA_SOURCES 47 42 1 1
 KEMIMARKET_EXPO 16 11 0 0
 KEMIMARKET_HAZ 9 2 0 0
 NORMANSUSDAT 1 1 0 0
 REACH2017 1 1 0 0
 INDACT 0 0 0 0
  1. Each MetFrag Score here represents one of the four scenarios in Table 3