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A batch‐wise non‐linear fitting and analysis tool for treating large X‐ray diffraction data sets
Author(s) -
Davies R. J.
Publication year - 2006
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805035351
Subject(s) - diffraction , software , computer science , scattering , orientation (vector space) , set (abstract data type) , function (biology) , data processing , data set , algorithm , optics , mathematics , physics , artificial intelligence , geometry , database , evolutionary biology , biology , programming language
Synchrotron sources offer high‐brilliance X‐ray beams which are ideal for spatially and time‐resolved studies. Large amounts of wide‐ and small‐angle X‐ray scattering data can now be generated rapidly, for example, during routine scanning experiments. Consequently, the analysis of the large data sets produced has become a complex and pressing issue. Even relatively simple analyses become difficult when a single data set can contain many thousands of individual diffraction patterns. This article reports on a new software application for the automated analysis of scattering intensity profiles. It is capable of batch‐processing thousands of individual data files without user intervention. Diffraction data can be fitted using a combination of background functions and non‐linear peak functions. To compliment the batch‐wise operation mode, the software includes several specialist algorithms to ensure that the results obtained are reliable. These include peak‐tracking, artefact removal, function elimination and spread‐estimate fitting. Furthermore, as well as non‐linear fitting, the software can calculate integrated intensities and selected orientation parameters.