2012/11/18 by Christopher L. Farrow, Simon J. L. Billinge, Farrow, Christopher L. +1 · 1 citation
Chemistry · Materials Science · Medicine · #Crystal Structures and Properties #Drug Transport and Resistance Mechanisms #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metal-Organic Frameworks: Synthesis and Applications #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.1211.4284
openalex publication_date 2012/11/18 · openalex created_date 2022/10/04 · openalex updated_date 2026/07/28
We examine the equations to obtain atomic pair distribution functions (PDFs)\nfrom x-ray, neutron and electron powder diffraction data with a view to\nobtaining reliable and accurate PDFs from the raw data using a largely \ad\nhoc correction process. We find that this should be possible under certain\ncircumstances that hold, to a reasonably good approximation, in many modern\nexperiments. We describe a variational approach that could be applied to find\ndata correction parameters that is highly automatable and should require little\nin the way of user inputs yet results in quantitatively reliable PDFs, modulo\nunknown scale factors that are often not of scientific interest when profile\nfitting models are applied to the data with scale-factor as a parameter. We\nhave worked on a particular implementation of these ideas and demonstrate that\nit yields PDFs that are of comparable quality to those obtained with existing\nx-ray data reduction program PDFgetX2. This opens the door to rapid and highly\nautomated processing of raw data to obtain PDFs.\n