Making the collective knowledge of chemistry open and machine actionable

Jablonka, K.M., Patiny, L. & Smit, B. (2022). “Making the collective knowledge of chemistry open and machine actionable.” Nature Chemistry 14, 365–376. https://doi.org/10.1038/s41557-022-00910-7

Abstract: Large amounts of data are generated in chemistry labs—nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chemical research is still largely centred around paper-based lab notebooks, and the publication of data is often more an afterthought than an integral part of the process. Here we argue that a modular open-science platform for chemistry would be beneficial not only for data-mining studies but also, well beyond that, for the entire chemistry community. Much progress has been made over the past few years in developing technologies such as electronic lab notebooks that aim to address data-management concerns. This will help make chemical data reusable, however it is only one step. We highlight the importance of centring open-science initiatives around open, machine-actionable data and emphasize that most of the required technologies already exist—we only need to connect, polish and embrace them.

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