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Forthcoming article in Journal of Applied Crystallography



Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer



 



EBSD-assisted Laue microdiffraction for microstrain analysis
An EBSD-assisted μLaue method is developed to determine local strain in materials with complex microstructures. The method uses EBSD data on crystal orientation as starting information for a μLaue pattern indexing procedure with template matching. The final determination of strain from the analysis of a μLaue pattern composed of a large number of intricate and closely located peaks becomes possible in an automatic way.



An Optimized SEC-SAXS System Enabling High X-ray Dose for Rapid SAXS Assessment with Correlated UV Measurements for Biomolecular Structure Analysis
Size exclusion chromatography (SEC) SAXS is a powerful structural biology tool where the best outcomes are obtained through an optimized experimental approach. Optimization of SEC and integration of a sheath flow sample environment into the SAXS/WAXS beamline has greatly improved data quality and the ability to deal with difficult protein samples.






Evaluation of Nano- and Mesoscale Structural Features in Composite Materials through Hierarchical Decomposition of the Radial Distribution Function
A computationally efficient tool, based on the natural hierarchical structure present in composite materials, containing crystalline and amorphous domains, is demonstrated to rapidly extract structural information without the need of high performance computing (HPC) resources.



Organizing a Crystallization laboratory
Python based applications streamline stock and sample management in a medium throughput crystallization laboratory, and yield information as to what chemicals are used in crystallization trial optimization.



CAPOW: a standalone program for the calculation of optimal weighting parameters for least-squares crystallographic refinements
A new standalone program to calculate optimized values for weighting parameters, CAPOW, is presented along with enhanced visualization tools for analysing statistical distributions of data.



Aluminium diboride-type structure in Ethiopian opal-CT revealed by fast Fourier transform
The structure of a natural CT opal from Ethiopia is explored with a new method, using Fourier transformation, applied to scanning electron microscope images.



Inverse transformation: unleashing spatially heterogeneous dynamics with an alternative approach to XPCS data analysis
This work describes an inverse transform approach for analysis of X-ray photon correlation spectroscopy (XPCS) data that reveal dynamic heterogeneity.



DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs
A C++ library for calculation of structure factors from the Hansen–Coppens multipolar model of crystal electron density, featuring parallel implementation for multi-core processors and graphics processing units, is presented.