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Fig. 7 | Journal of Cheminformatics

Fig. 7

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

Fig. 7

MetFrag combined results (top) and results for the top 3 candidates (bottom) retrieved with the MS-Ready search for C9H16ClN5. 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. Terbutylazine had the highest score, above propazine. Sebutylazine (which, if present, often co-elutes with terbutylazine in common NTA methods) has a lower score due to fewer metadata values (absent from NORMAN list and no ToxCast bioassay data)

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