Cheminformatics techniques afford us opportunity to create tools and protocols that can allow chemists to ask sophisticated questions of the expanding corpus of chemical literature and data and return relevant and well-organized results. One of the most formulaic, and therefore most tractable, parts of the chemistry article is the characterization data for organic syntheses. We provide a worked example of how open ontologies from the RSC, EBI and elsewhere can be used to describe characterization data for a given synthesis, and discuss advantages for elucidating and amassing reported data from the literature. We consider options and outstanding challenges in engaging bench chemists in extending this work to less formulaic areas of the literature, such as full reaction schema and materials specification, mining the primary literature in such a way to suggest recognizable patterns to chemists.

Open ontologies and chemical characterization

247th National Meeting (2014)

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