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A plug-in program to perform Hanawalt or Fink search-indexing using organics entries in the ICDD PDF-4/organics 2003 database

Published online by Cambridge University Press:  06 March 2012

J. Faber ,
C. A. Weth  and
J. Bridge
J. Faber*
Affiliation:
International Centre for Diffraction Data (ICDD), Newtown Square, Pennsylvania 19073
C. A. Weth
Affiliation:
International Centre for Diffraction Data (ICDD), Newtown Square, Pennsylvania 19073
J. Bridge
Affiliation:
West Chester University, Department of Computer Science, West Chester, Pennsylvania 19380
*
a)Electronic mail: faber@icdd.com
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Abstract

In an attempt to fill a gap between fully automatic search/match programs and purely manual methods based on paper products, a relational database plug-in has been developed that functions as a PC-based Search/Index program for extracting information from PDF-4 powder diffraction databases. The plug-in provides an adjustable search window and match window to account for experimental errors. Both Hanawalt and Fink search methods are incorporated. In this paper, we report search-indexing results obtained with the new PDF-4 plug-in applied to a new relational database, the PDF-4/Organics 2003. This database has 24 385 experimental entries and 122 816 calculated patterns derived from the Cambridge Crystallographic Database. We introduce a goodness of match (GOM) parameter to describe the relative agreement between the experimental input data and selected reference patterns from the PDF-4/Organics 2003. The relevance of the GOM is illustrated in several example problems. Multiphase samples can be treated on a phase-by-phase basis.

Type
Technical Articles
Information
Powder Diffraction , Volume 19 , Issue 1 , March 2004 , pp. 26 - 30
Copyright
Copyright © Cambridge University Press 2004

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