| EPSRC Reference: |
GR/L36048/01 |
| Title: |
A BAYESIAN APPROACH TO ENHANCED INFORMATION RECOVERY AND QUANTITATIVE PHASE ANALYSIS IN DIFFRACTION DATA |
| Principal Investigator: |
David, Professor B |
| Other Investigators: |
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| Department: |
ISIS Pulsed Neutron & Muon Source |
| Organisation: |
STFC Laboratories (Grouped) |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
06 May 1997 |
Ends: |
05 February 2001 |
Value (£): |
126,394
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Summary on Grant Application Form |
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The principal aims of this project are (I) to provide a coherent Bayesian approach to structure solution, refinement and quantitative phase analysis from powder diffraction data and (ii) to provide generic Bayesian analysis tools for a wide range of analytical chemistry problems. Specifically, we will develop our peak-finding algorithms for powder diffraction and inelastic neutron scattering data and generalise to infra-red, Raman and Mossbauer data. We will develop our model selection algorithms in the area of powder diffraction to space group determination, significance testing between different structural models and microstructural line-shape analysis. Outside profile analysis, we will develop model-selection criteria for the interpretation of specific heat data and trend analysis of structural data (e.g. the detection of phase transitions from lattice parameter variations as a function of temperature). We will use Baysian methods for the optimal Fourier analysis of crystal structures and develop expert structures for the rapid quantitative phase analysis of powder diffraction data.
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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 |
| Summary |
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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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