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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