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Full pattern comparison of experimental and calculated powder patterns using the Integral Index method in PDF-4+

Published online by Cambridge University Press:  29 February 2012

John Faber  and
Justin Blanton
John Faber*
Affiliation:
International Centre for Diffraction Data, Newtown Square, Pennsylvania 19073-3273
Justin Blanton
Affiliation:
International Centre for Diffraction Data, Newtown Square, Pennsylvania 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: jgfaber@verizon.net
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Abstract

Quantitative comparisons between patterns from PDF-4 and experimental data using the Integral Index method are presented. The software integrated into the PDF-4 (DDView+) provides the ability to calculate fully digitized diffraction patterns for all 272,232 entries (PDF-4+ 2007). To provide a means of quantitative comparison between entries in the Power Diffraction File (PDF) and experimental data obtained in the laboratory, data filtering using Boolean logic has been used to reduce the size of the comparison set. Within this comparison set, we have used the Integral Index method to provide quantitative comparisons between digitized patterns obtained from the PDF-4 and experimental data. The quantitative aspects facilitate total pattern matching, that is, selecting the pattern in the PDF-4 that most closely matches input experimental data. Several examples will be used to illustrate the pattern matching process and the utility of this approach will be examined.

Keywords

total pattern matchingintegral indexpowder diffraction
Type
X-Ray Diffraction
Information
Powder Diffraction , Volume 23 , Issue 2 , June 2008 , pp. 141 - 145
Copyright
Copyright © Cambridge University Press 2008

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References

Faber, J. (2004). “ICDD’s new PDF-4 organics database: search indexes, full pattern analysis and data mining,” Crystallogr. Rev. CRRVEN 10.1080/08893110410001664873 10, 97–107.CrossRefGoogle Scholar
Faber, J. and Fawcett, T. (2002). “The powder diffraction file: present and future,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 10.1107/S0108768102003312 58, 325–332.CrossRefGoogle ScholarPubMed
Hofmann, D. W. M. and Kuleshova, L. (2005). “New similarity index for crystal structure determination from x-ray powder diagrams,” J. Appl. Crystallogr. JACGAR 38, 861–866.CrossRefGoogle Scholar
ICDD (2005). “Powder diffraction file,” International Centre for Diffraction Data, edited by Frank McClune, 12 Campus Boulevard, Newtown Square, PA 19073-3272.Google Scholar
Savitzky, A. and Golay, M. J. E. (1964). “Smoothing and differentiation of data by simplified least squares procedures,” Anal. Chem. ANCHAM 10.1021/ac60214a047 36, 1627–1639.CrossRefGoogle Scholar
Scardi, P., Leoni, M., and Faber, J. (2006). “Diffraction line profile from a disperse system: a simple alternative to Voigtian profiles,” Powder Diffr. PODIE2 21, 270–277.CrossRefGoogle Scholar
Smith, D. K. and Gorter, S. (1991). “Powder diffraction program information 1990 program list,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889891003473 24, 369–402.CrossRefGoogle Scholar
Sonneveld, E. J. and Visser, J. W. (1975). “Automatic collection of powder data from photographs,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889875009417 8, 1–7.CrossRefGoogle Scholar
Steiner, J., Termonia, Y., and Deltour, J. (1972). “Smoothing and differentiation of data by simplified least square procedure,” Anal. Chem. ANCHAM 10.1021/ac60319a045 44, 1906–1909.CrossRefGoogle Scholar
Thompson, P., Cox, D. E., and Hastings, J. B. (1987). “Rietveld refinement of Debye-Scherrer synchrotron x-ray data from Al2O3,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889887087090 20, 79–83.CrossRefGoogle Scholar