Making the collective knowledge of chemistry open and machine actionable.

Autor: Jablonka KM; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Sion, Switzerland., Patiny L; Institut des Sciences et Ingénierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland. luc.patiny@epfl.ch., Smit B; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Sion, Switzerland. berend.smit@epfl.ch.
Jazyk: angličtina
Zdroj: Nature chemistry [Nat Chem] 2022 Apr; Vol. 14 (4), pp. 365-376. Date of Electronic Publication: 2022 Apr 04.
DOI: 10.1038/s41557-022-00910-7
Abstrakt: 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.
(© 2022. Springer Nature Limited.)
Databáze: MEDLINE
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