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Table 2 MetFrag scoring terms and weights used in tentative identification

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

MetFrag scoring terms

Weights

Spectral terms

 FragmenterScore

1.0

 OfflineMetFusion

1.0

 OfflineIndivMoNA

1.0

 Total contribution to MetFrag Score:

3.0

Metadata terms

 CPDAT_COUNT

1.0

 DATA_SOURCES

1.0

 KEMIMARKET_EXPO

1.0

 KEMIMARKET_HAZ

1.0

 NORMANSUSDAT

0.5*

 REACH2017

0.5*

 INDACT

1.0

Total contribution to MetFrag Score:

6.0

Maximum MetFrag Score

Total

9.0

  1. An asterisk (*) indicates these terms were given lower weights to avoid overweighting due to possible redundancy across the databases