Rietveld refinement with wavelet compressed data sets
Abstract
Crystal structures of highly ordered triclinic kaolinite, cubic hexamethylentetramine and a part of the structure of monoclinic rare sugar were refined by Rietveld method using wavelet compressed sets of intensities. Compression of intensities sets was accomplished by a discrete wavelet transform (DWT). It was found that accuracy of refined positional parameters did not change significantly even if the compression ratio reached 8:1. Similarly, quantitative phase analysis done by Rietveld method provided very close estimates of phase composition for compression ratios 2:1 and 4:1.
Application of DWT compressed data led to time savings approaching 50–60% without significant loss of information. This procedure may accelerate molecular modelling based on powder data, or speed up introductory steps of Rietveld refinements with extensive data/parameters sets.
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Artikel in diesem Heft
- The first successful crystallization of a prokaryotic extremely thermophilic outer surface layer glycoprotein
- Rietveld refinement with wavelet compressed data sets
- 4-Connected nets of packings of non-convex parallelohedra and related simple polyhedra
- Structure maps for close-packed alloys by the Ising model
- The analysis of incommensurate structures in terms of full space group theory, and the application of the method to melilite
- The crystal structure of kastningite (Mn, Fe, Mg) (H2O)4[Al2(OH)2(H2O)2(PO4)2] · 2 H2O – a new hydroxyl aquated orthophosphate hydrate mineral
- Crystal structure determination of a series of benzene derivatives from powder data
- Molecular and crystal structure of hexa(phenylthio)-1,3-butadiene at 87 K
- The low-temperature structures of bicyclo[3.3.1]nonan-9-one and 3-azabicyclo[3.2.2]nonane
- Structural diversity in mercury(II) bis (O-alkyldithiocarbonate) compounds
- The crystal structure of pentaaquabis(2,4-dinitrophenolato)barium(II)
- Solid-state structure of [K(dioxane)2PPh2]n: Formation of a three-dimensional network via anion-cation-interaction
