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

Environmental Sciences Europe

Table 9 MetFrag Score breakdown by scoring term for the top 4 candidates for m/z 152.0198

MetFrag Scoring terms	Candidate 1 DTXSID30534106	Candidate 2 DTXSID30540904	Candidate 3 DTXSID90610112	Candidate 4 DTXSID40849677
Spectral terms (raw scores)
FragmenterScore	217.84	158.82	144.54	142.75
OfflineMetFusion	2.06	2.08	2.17	2.02
OfflineIndivMoNA	0	0	0	0
Metadata terms (raw scores)
CPDAT_COUNT	0	0	0	0
DATA_SOURCES	1	1	1	1
KEMIMARKET_EXPO	0	0	0	0
KEMIMARKET_HAZ	0	0	0	0
NORMANSUSDAT	0	0	0	0
REACH2017	0	0	0	0
INDACT	0	0	0	0
MetFrag Score (weighted)
Total	2.95	2.69	2.66	2.60

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, the Spectral scores provided the means for MetFrag to differentiate the candidates despite their equally poor Metadata scores. Full details on the candidates are available in MassIVE