Ab initio crystal structure determination using X-ray fluorescence holography for different noise levels: numerical simulation and analysis.
X-ray fluorescence holography (XFH) two-dimensional angular scans with the fluorescing Cu atom of a Cu(3)Au single crystal for different noise levels have been calculated and the structure factors have been numerically restored, supporting the ab initio structure determination method first discussed by Chukhovskii & Poliakov [Acta Cryst. (2003), A59, 109-116]. In the case of resultant XFH scans where noise levels are up to the regular signal values at each angular scan point, the elaborated method is found to work well. With the use of the linear regression algorithm code [Chukhovskii & Poliakov Acta Cryst. (2003), A59, 109-116], the restored structure factors show clearly not just good accuracy of the restoration code procedure but also the efficiency of the structure-determination method that can utilize the XFH data even for high noise levels.
Chukhovskii
F N
FN
Institute of Crystallography, Russian Academy of Sciences, 117333 Moscow, Leninsky Prospect 59, Russia. fchukhov@hotmail.com
Poliakov
A M
AM