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

Environmental Sciences Europe

Table 8 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 142.0975

MetFrag Scoring terms	Candidate 1 DTXSID40200921	Candidate 2 DTXSID50863460	Candidate 3 DTXSID40233077	Candidate 4 DTXSID90380247
Spectral terms (raw scores)
FragmenterScore	200.29	156.23	143.16	229.32
OfflineMetFusion	3.44	3.64	3.96	3.52
OfflineIndivMoNA	0	0.01	0	0
Metadata terms (raw scores)
CPDAT_COUNT	0	0	0	0
DATA_SOURCES	6	11	7	2
KEMIMARKET_EXPO	2	0	0	0
KEMIMARKET_HAZ	3	0	0	0
NORMANSUSDAT	1	1	0	0
REACH2017	1	0	0	0
INDACT	0	0	0	0
MetFrag Score (weighted)
Total	5.29	3.11	2.26	2.07

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, differences in candidates’ Metadata scores allowed them to be differentiated from each other despite equally good Spectral scores. Full details on the candidates are available in MassIVE