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Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century

DOI: 10.1007/430_2020_63 DOI Help

Authors: Simon J. Coles (University of Southampton) , David R. Allan (Diamond Light Source) , Christine M. Beavers (Diamond Light Source) , Simon J. Teat (Advanced Light Source) , Stephen J. W. Holgate (Cambridge Crystallographic Data Centre) , Clare A. Tovee (Cambridge Crystallographic Data Centre)
Co-authored by industrial partner: No

Type: Book Chapter

State: Published (Approved)
Published: October 2020

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.

Journal Keywords: Cambridge Structural Database (CSD); Central facilities; Crystal structure data; Crystallographic instrumentation; Crystallography; Data science; Single-crystal X-ray diffraction; Structural informatics; Synchrotron

Subject Areas: Information and Communication Technology, Chemistry

Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 08/10/2020 08:34

Discipline Tags:

Information & Communication Technologies Chemistry

Technical Tags:

Diffraction Single Crystal X-ray Diffraction (SXRD)