| EPSRC Reference: |
GR/N06830/01 |
| Title: |
CRYSTALLOGRAPHIC SOFTWARE FOR THE NEW GENERATION |
| Principal Investigator: |
Watkin, Dr DJ |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 2000 |
Ends: |
31 March 2002 |
Value (£): |
81,239
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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CCD diffractometers with the capacity to collect X-ray data sets in a few hours have created the possibility of performing analyses 'on demand'. The technical bottle-neck is in processing the data and evaluating the structures. With modern desk-top computers, the rate determining factors are now experience and human-computer interactions. Current software was designed when diffractometers were an order of magnitude slower - software developments aimed at taking real advantage of these new machines are virtually non-existent.To address these problems, a well-advanced project, based on the widely distributed 'CRYSTALS' system has succeeded in integrating the core crystallographic routines with a modern Graphic User Inter (GUI). A feature of CRYSTALS, unique amongst crystallographic programs, is that no procedural strategies are pre-programmed into the core, nor are the contents and appearance of the GUI programmed into the interface. The strategies, contents and appearance are all defined in external text SCRIPTS. This means that a growing range of professional knowledge can be incrementally included.Our goal is to create SCRIPTS which reflect the best crystallographic practices, generate a helpful and friendly GUI, and by continuously validating structures against IUCr and CCDC standards, ensure analyses are properly performed even by inexperienced users.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.ox.ac.uk |