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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Fig. 9

MetFrag combined results (top) and results for the top 3 candidates retrieved with the MS-Ready search for C7H12ClN5 (as displayed in the web interface). The score categories are (1st to 7th): MetFrag Fragmentation, Exact Spectral Similarity, Data Sources, Presence in NORMAN Priority list, Number of PubMed Articles, Presence in STOFF-IDENT, and Percent Active ToxCast Assays. Candidate merging was activated and the 10 forms of simazine have been merged into one result (with metadata from the highest scoring entry)

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