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Published May 2022 | public
Journal Article

The case for data science in experimental chemistry: examples and recommendations


The physical sciences community is increasingly taking advantage of the possibilities offered by modern data science to solve problems in experimental chemistry and potentially to change the way we design, conduct and understand results from experiments. Successfully exploiting these opportunities involves considerable challenges. In this Expert Recommendation, we focus on experimental co-design and its importance to experimental chemistry. We provide examples of how data science is changing the way we conduct experiments, and we outline opportunities for further integration of data science and experimental chemistry to advance these fields. Our recommendations include establishing stronger links between chemists and data scientists; developing chemistry-specific data science methods; integrating algorithms, software and hardware to 'co-design' chemistry experiments from inception; and combining diverse and disparate data sources into a data network for chemistry research.

Additional Information

© Springer Nature Limited 2022. Accepted 17 March 2022; Published 21 April 2022. This article evolved from presentations and discussions at the workshop 'At the Tipping Point: A Future of Fused Chemical and Data Science' held in September 2020, sponsored by the Council on Chemical Sciences, Geosciences, and Biosciences of the US Department of Energy, Office of Science, Office of Basic Energy Sciences. The authors thank the members of the Council for their encouragement and assistance in developing this workshop. In addition, the authors are indebted to the agencies responsible for funding their individual research efforts, without which this work would not have been possible. Contributions. All authors contributed equally to all aspects of the article. The authors declare no competing interests. Peer review information: Nature Reviews Chemistry thanks Martin Green, Venkatasubramanian Viswanathan and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.

Additional details

August 22, 2023
October 23, 2023