Renewed interest in powder diffraction data indexing

被引:35
作者
Bergmann, J
Le Bail, A
Shirley, R
Zlokazov, V
机构
[1] Univ Maine, Lab Fluorures, CNRS, UMR 6010, F-72085 Le Mans 9, France
[2] Univ Surrey, Sch Human Sci, Guildford GU2 7XH, Surrey, England
[3] FLNP, JINR, Dubna 141980, Moscow Region, Russia
来源
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2004年 / 219卷 / 12期
关键词
powder diffraction; indexing software; benchmarks;
D O I
10.1524/zkri.219.12.783.55862
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
Recently released powder indexing programs are reviewed and placed in competition with the established programs (ITO, TREOR, DICVOL, etc.) through a series of problems selected among previously unindexed ICDD entries designated as "high quality". Benchmarks are provided for testing indexing programs, based on the bethanechol chloride powder diffraction data. Applying these benchmarks leads to a classification (with respect to this specific example) of indexing programs as they face progressively more difficult situations. High data quality and the user experience to obtain it are concluded to remain the best way to indexing success, given that nearly all programs produce excellent results with excellent data. Lack of attention to data quality, even if followed by use of the most efficient programs, will usually lead to failure. It is demonstrated how not restricting oneself to a single indexing program can considerably increase the chances of success.
引用
收藏
页码:783 / 790
页数:8
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