A robust methodology for high throughput identification of mixture of crystallographic phases from powder diffraction data
|Laurent A. Baumes 1, Manuel Moliner 1, Remi Gaudin 2, Nicolas Nicoloyannis 2, Avelino Corma 1|
1. Instituto de tecnologia quimica CSIC-UPV (ITQ), av de los naranjos, Valencia 46022, Spain
The knowledge of the structure at atomistic/molecular level of a material is required for any advanced understanding of its performance. Fortunately, characterization techniques are developing rapidly, with a major effort for parallelization and high-throughput (HT). On the other hand, the corresponding high volume of generated data requires an automatic data analysis system not to slow down the whole process. Most characterization responses take the form of “series” where the measurements follow an ordered variable; eg temperature (TGA, TPD), time (GC), wave length (photoluminescence, IR, UV), voltage (Voltammetry), angles (XRD)… Computing techniques for the treatment of such naturally ordered data, represents an actual challenge in data mining research.
1. M. Moliner et al., Microp. Mesop. Mater. 2005, 78, 73-81.
2. A. Corma et al., Nature. 2002, 418, 514-517
3. A. Corma et al., Nature. 2006, 443, 842-845
Presentation: Invited at E-MRS Fall Meeting 2007, Symposium G, by Laurent A. Baumes
See On-line Journal of E-MRS Fall Meeting 2007
Submitted: 2007-06-18 12:44 Revised: 2009-06-07 00:44
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