Leading Edge Chemical Crystallography Service Provision and Its Impact on Crystallographic Data Science in the Twenty-Fi
National facilities provide state-of-the-art crystallographic instrumentation and processes and tend to act as an indicator for the direction of a community in the medium term. There has been a significant step up in terms of instrumentation and approach
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Leading Edge Chemical Crystallography Service Provision and Its Impact on Crystallographic Data Science in the Twenty-First Century Simon J. Coles , David R. Allan , Christine M. Beavers , Simon J. Teat , Stephen J. W. Holgate , and Clare A. Tovee
Contents 1 Introduction to the Modern Crystallographic Environment 1.1 The Development of the Crystallographic ‘Facility’ 1.2 The State of the Art 1.3 Facilities and the Relationship Between Home Laboratory and Synchrotron 1.4 Conclusion: Learning from Large Facilities 2 The Impact of Technological Advances 2.1 The Communication of Results 2.2 (Crystal Structure) Data Becomes a First-Class Citizen in Publishing
Electronic supplementary material The online version of this chapter (https://doi.org/10.1007/ 430_2020_63) contains supplementary material, which is available to authorized users. S. J. Coles (*) School of Chemistry, Faculty of Engineering and Physical Sciences, University of Southampton, Southampton, UK e-mail: [email protected] D. R. Allan and C. M. Beavers Physical Sciences, Diamond Light Source, Harwell Science and Innovation Campus Didcot, Oxfordshire, UK e-mail: [email protected]; [email protected] S. J. Teat Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA e-mail: [email protected] S. J. W. Holgate and C. A. Tovee Cambridge Crystallographic Data Centre, Cambridge, UK e-mail: [email protected]; [email protected]
S. J. Coles et al. 2.3 The Effect on Crystallographic Practice 2.4 Future Considerations 3 The Database Revolution 3.1 Nature of the CSD 3.2 The Evolution of the Structural Database 3.3 The Transition to Informatics: Methods and Tools to Leverage Databases 3.4 Areas Where Data-Driven Methods Are Making an Impact 4 Closing the Loop and Future Prospects 4.1 How Is Data Now Driving the Scientific Process and What Is the Future? 4.2 How Far Can Single-Crystal Diffraction Structure Analysis Be Developed? 4.3 Conclusions and Challenges References
Abstract National facilities provide state-of-the-art crystallographic instrumentation and processes and tend to act as an indicator for the direction of a community in the medium term. There has been a significant step up in terms of instrumentation and approach in the last 10 years which has driven data generation. This has had a significant impact on databases – in turn we observe a substantial change in the use of the Cambridge Structural Database (CSD) from relatively basic search/retrieve to gaining deep understanding about factors that govern the solid state. Databases are now able to drive new science in areas such as crystal engineering. Looking forward, we will see more automated pipelining of the data generation process, and this will require better integration with databases. Databases will provide more predictive power – and this will inform the science/crystallography that should be done. Keywords Cambridge Structural Database (CSD) · Central facilities · Crystal structure data · Crystallographic instrumentation · Crystallography · Data
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