New Powder Diffraction File (PDF-4) in relational database format: advantages and data-mining capabilities

被引:71
作者
Kabekkodu, SN [1 ]
Faber, J [1 ]
Fawcett, T [1 ]
机构
[1] Int Ctr Diffract Data, Newtown Sq, PA 19073 USA
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 2002年 / 58卷
关键词
D O I
10.1107/S0108768102002458
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The International Centre for Diffraction Data (ICDD) is responding to the changing needs in powder diffraction and materials analysis by developing the Powder Diffraction File (PDF) in a very flexible relational database (RDB) format. The PDF now contains 136 895 powder diffraction patterns. In this paper, an attempt is made to give an overview of the PDF-4, search/match methods and the advantages of having the PDF-4 in RDB format. Some case studies have been carried out to search for crystallization trends, properties, frequencies of space groups and prototype structures. These studies give a good understanding of the basic structural aspects of classes of compounds present in the database. The present paper also reports data-mining techniques and demonstrates the power of a relational database over the traditional (flat-file) database structures.
引用
收藏
页码:333 / 337
页数:5
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