Portal de Periódicos da CAPES

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

2002; Wiley; Volume: 58; Issue: 3 Linguagem: Inglês

10.1107/s0108768102002458

1600-5740

S. Kabekkodu, J. Faber, Tim Fawcett,

Crystallography and molecular interactions

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.