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An Improved Regularization Technique for Analysis of Anomalous X‐ray Scattering Data; Platinum Uridine Blue Sulfate as an Example
Author(s) -
Serimaa R.,
Eteläniemi V.,
Serimaa O.,
Laitalainen T.,
Bienenstock A.
Publication year - 1996
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/s0021889895016979
Subject(s) - tikhonov regularization , platinum , scattering , regularization (linguistics) , amorphous solid , anomalous scattering , chemistry , computational physics , physics , materials science , crystallography , mathematics , optics , mathematical analysis , inverse problem , computer science , biochemistry , artificial intelligence , catalysis
A new iterative way to apply the Tikhonov regularization method for solving partial structure factors from anomalous X‐ray scattering data is presented. It is used to obtain the regularized Pt–Pt partial structure factor in a complex amorphous material, platinum uridine blue, containing many atomic species, utilizing experimental anomalous wide‐angle X‐ray scattering data. Since only platinum has a suitable absorption edge for the measurement, the problem is very much ill‐posed, and without regularization only unreliable solutions are obtained. The average Pt–Pt distances, determined from the Pt–Pt partial distribution function, are 3.0 and 5.7 Å and the coordination number at 3.0 Å is about 1. Accordingly, the dominating Pt‐structures of Pt‐uridine blue are dinuclear. The success of this method indicates that we may use anomalous scattering to obtain important, detailed information about the structure of very complex amorphous materials.