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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: [email protected]
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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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References

Bigelow, W.and Smith, J. V. (1965). ASTM Spec. Tech. Publ. ASTTA8 STP 372, 54–89. 8ox, ASTTA8 Google Scholar
Caussin, P., Nusinovici, J., and Beard, D. W. (1987). Adv. X-Ray Anal. AXRAAA 31, 423–430; axr, AXRAAA (1988). 32, 531–538;Nusinovici, J.and Winter, M. J. (1993). 37, 59–66.Google Scholar
Faber, J., Kabekkodu, S. N., and Jenkins, R., International Conference on Materials for Advanced Technologies, Singapore, 2002, unpublished;Kabekkodu, S. N., Faber, J., and Fawcett, T. (2002). Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B58, 333–337. acl, ASBSDK CrossRefGoogle Scholar
Faber, J.and Fawcett, T. (2002). Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B58, 325–332. acl, ASBSDK CrossRefGoogle Scholar
Faber, J., Weth, C. A., and Jenkins, R. (2001). Mater. Sci. Forum MSFOEP 378–381, 106–111. msf, MSFOEP CrossRefGoogle Scholar
Frevel, L. K., Adams, C. E., and Ruhberg, L. R. (1976). J. Appl. Crystallogr. JACGAR 9, 300–305. acr, JACGAR CrossRefGoogle Scholar
Goehner, R. P.and Garbauskas, M. F. (1984). X-Ray Spectrom. XRSPAX 13, 172–179. xrs, XRSPAX CrossRefGoogle Scholar
Hanawalt, J. D.and Rinn, H. W. (1976). Ind. Eng. Chem. Anal. ZZZZZZ 8, 244;Hanawalt, J. D. (1976). Adv. X-Ray Anal. AXRAAA 20, 63–73. axr, AXRAAA CrossRefGoogle Scholar
Hanawalt, J. D. (1983). Cryst. in North America, Apparatus and Methods (American Crystallographic Association) Chap. 2, pp. 215–219.Google Scholar
Jenkins, R., Hahm, Y., Pearlman, S., and Schreiner, W. N. (1979). Adv. X-Ray Anal. AXRAAA 23, 279–285. axr, AXRAAA Google Scholar
Jobst, B. A.and Goebel, H. E. (1981). Adv. X-Ray Anal. AXRAAA 25, 273–282. axr, AXRAAA Google Scholar
Johnson, G. G. Jr.and Vand, V. (1965). Ind. Eng. Chem. IECHAD 59, 19. ich, IECHAD CrossRefGoogle Scholar
Marquardt, R. G. (1979). J. Appl. Crystallogr. JACGAR 12, 629–634. acr, JACGAR CrossRefGoogle Scholar
Nichols, M. C. (1966). Lawrence Livermore Laboratory Report No. UCRL-70078.Google Scholar
Parrish, W., Ayers, G. L., and Huang, T. C. (1981). Adv. X-Ray Anal. AXRAAA 25, 221–229. axr, AXRAAA Google Scholar
Snyder, R. L. (1980). Adv. X-Ray Anal. AXRAAA 24, 83–90. axr, AXRAAA Google Scholar
Toby, B. H. (1990). Powder Diffr. PODIE2 5, 2–7. pdj, PODIE2 CrossRefGoogle Scholar