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

Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century
Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century
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.
Cambridge Structural Database (CSD), Central facilities, Crystal structure data, Crystallographic instrumentation, Crystallography, Data science, Single-crystal X-ray diffraction, Structural informatics, Synchrotron
1-72
Springer
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Allan, David R.
311ec351-bbfd-4e05-bfd4-c571b7cb5f21
Beavers, Christine M.
2c289dcb-15f1-4599-9cef-7ed00dd32b76
Teat, Simon J.
fd6e6d90-b0c2-4463-91d2-5c72e212d414
Holgate, Stephen J.W.
df8b4bc4-7962-4d5e-867a-bad7b45fffc0
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Allan, David R.
311ec351-bbfd-4e05-bfd4-c571b7cb5f21
Beavers, Christine M.
2c289dcb-15f1-4599-9cef-7ed00dd32b76
Teat, Simon J.
fd6e6d90-b0c2-4463-91d2-5c72e212d414
Holgate, Stephen J.W.
df8b4bc4-7962-4d5e-867a-bad7b45fffc0

Coles, Simon J., Allan, David R., Beavers, Christine M., Teat, Simon J. and Holgate, Stephen J.W. (2020) Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century. In, Structure and Bonding. Berlin, Heidelberg. Springer, pp. 1-72. (doi:10.1007/430_2020_63).

Record type: Book Section

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.

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More information

e-pub ahead of print date: 8 October 2020
Published date: 2020
Keywords: Cambridge Structural Database (CSD), Central facilities, Crystal structure data, Crystallographic instrumentation, Crystallography, Data science, Single-crystal X-ray diffraction, Structural informatics, Synchrotron

Identifiers

Local EPrints ID: 445159
URI: http://eprints.soton.ac.uk/id/eprint/445159
PURE UUID: f43e7384-bef5-4083-a2f9-2d61d141a340
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272

Catalogue record

Date deposited: 24 Nov 2020 17:30
Last modified: 26 Nov 2021 02:42

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Contributors

Author: Simon J. Coles ORCID iD
Author: David R. Allan
Author: Christine M. Beavers
Author: Simon J. Teat
Author: Stephen J.W. Holgate

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