The value of data-sharing for reaction discovery and development

Introduction

This talk will introduce the concept of Findable, Accessible, Interoperable and Reusable (FAIR) data for organic chemists. We will use our recent analysis of data-sharing practice amongst researchers publishing in top organic chemistry journals, and lessons learnt in crystallography, as our context to explain the importance of FAIR data to drive discovery in the chemical sciences.

We will highlight good and bad practice, introduce practical steps that researchers can take to improve the impact of their supporting data, and discuss work which is underway to support data-driven discovery in the chemical sciences. Finally, we will highlight the role of journal requirements for data-sharing and explore future challenges towards making spectroscopic data and the other main outcomes of organic chemistry research more accessible.

Simon Coles

(http://orcid.org/0000-0001-8414-9272) obtained his BSc and PhD in structural systematics and molecular modelling at the University of Wales, Cardiff before a PDRA appointment with the Royal Institution to build the world’s first dedicated small molecule single crystal beamline, 9.8, at the Daresbury synchrotron. In 1998 Simon moved to Southampton to establish a new laboratory and manage the National Crystallography Service. Simon became Director of the National Crystallography Service (www.ncs.ac.uk) in 2009, Director of the UK Physical Sciences Data-science Service (www.psds.ac.uk) in 2019 and is now a lead for the Physical Science Data Infrastructure (www.psdi.ac.uk). Simon is an author on over 1000 papers supporting chemical synthesis, in many areas of structural chemistry and in digital/chemical information. He is one of the world’s most prolific chemical crystallographers, ranking as the 20th highest all-time contributors to the Cambridge Structural Database.

Sally Bloodworth

is a Senior Research Fellow (Chemistry) at the University of Southampton, and Honorary Senior Research Fellow (Applied Statistics) at the University of Strathclyde. Sally is an experienced researcher in organic and organometallic chemistry and has current interests in chemometrics - the application of statistical methods for analysis of chemical data. Sally's role is at the interface of mathematics and chemistry, and her work involves data-driven approaches to understanding organic reactions and meta-research examining data publishing practices amongst the physical sciences community.