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Fig. 3 | Journal of Cheminformatics

Fig. 3

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

Fig. 3

Figure based on the concept illustrated by Schymanski and Williams (2017), with permission [22]

Results of both an exact formula (left) and MS-Ready formula search (all) demonstrated using the molecular formula of nicotine (C10H14N2), top left. A search of C10H14N2 using the MS-Ready search functionality [45] retrieves all 8 substances while an exact formula search [46] retrieves only the 5 on the left. The MS-Ready DTXCID representing the chemical structure of nicotine is present in 6 of the 8 example substances (DTXCID9028128). Metadata such as toxicity, exposure, and bioactivity data vary for all results. Accessing the data for the mixtures, salts, etc. is unachievable in a single search without linking through the MS-Ready form.

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