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The use of computational methods for the powder X-ray diffraction data analysis is now generalized. It typically compares the experimental data to the simulated diffractogram of a model structure, taking into account the instrumental parameters, and refines the structural or microstructural parameters of the model using least squares based ...
X-ray diffraction is a non destructive method of characterization of solid materials. When X-rays are directed at solids they scatter in predictable patterns based on the internal structure of the solid. A crystalline solid consists of regularly spaced atoms (electrons) that can be described by imaginary planes.
X-ray diffraction (XRD) is still the most used method for structural analysis of chemical compounds. Yet, with increasing detail on the relation of K β {\displaystyle K_{\beta }} -line spectra and the surrounding chemical environment of the ionized metal atom, measurements of the so-called valence-to-core (V2C) energy region become ...
Rietveld refinement is a technique described by Hugo Rietveld for use in the characterisation of crystalline materials. The neutron and X-ray diffraction of powder samples results in a pattern characterised by reflections (peaks in intensity) at certain positions.
XAS data is obtained by tuning the photon energy, [3] using a crystalline monochromator, to a range where core electrons can be excited (0.1-100 keV). The edges are, in part, named by which core electron is excited: the principal quantum numbers n = 1, 2, and 3, correspond to the K-, L-, and M-edges, respectively. [ 4 ]
The XANES energy region [3] extends between the edge region and the EXAFS region over a 50-100 eV energy range around the core level x-ray absorption threshold. Before 1980 the XANES region was wrongly assigned to different final states: a) unoccupied total density of states, or b) unoccupied molecular orbitals (kossel structure) or c) unoccupied atomic orbitals or d) low energy EXAFS ...
In order to analyze the nuclear magnetic resonance data, it is important to get a resonance assignment for the protein, that is to find out which chemical shift corresponds to which atom. This is typically achieved by sequential walking using information derived from several different types of NMR experiment.
To obtain high-quality data in X-ray CTR measurements, it is desirable that the detected intensity be on the order of at least [citation needed]. To achieve this level of output, the X-ray source must typically be a synchrotron source. More traditional, inexpensive sources such as rotating anode sources provide 2-3 orders of magnitude less X ...