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Experimental Study of Precise Peak Determination in X-Ray Powder Diffraction

Published online by Cambridge University Press:  06 March 2019

T. C. Huang ,
W. Parrish  and
G. Lim
T. C. Huang
Affiliation:
IBM Research Laboratory, 5600 Cottle Road, San Jose, CA. 95193
W. Parrish
Affiliation:
IBM Research Laboratory, 5600 Cottle Road, San Jose, CA. 95193
G. Lim
Affiliation:
IBM Research Laboratory, 5600 Cottle Road, San Jose, CA. 95193
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Abstract

The combined derivative method (accompanying paper) was tested with a large number of experimental patterns to illustrate its use in various difficult problems commonly arising in peak search analysis of X-ray diffraction data. Patterns obtained with various step sizes, resolution, counting statistical noise, and profile widths were used. The precision in 2θ determination and overlap resolution are in good agreement with those previously obtained from calculated profiles, raise identification of noise as diffraction peaks was eliminated by using a convolution range proportional to the full width at half maximum. Peak search results (both 2θ and intensity) were also compared to those obtained by profile fitting to illustrate the different characteristics of these two methods.

Type
I. J. D. Hanawalt Award Session on Search/Match Methods
Information
Advances in X-Ray Analysis , Volume 27: Thirty-Second Annual Conference on Applications of X-ray Analysis, August 1-5, 1983 , 1983 , pp. 53 - 60
Copyright
Copyright © International Centre for Diffraction Data 1983

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References

1. Huang, T. C. and Parrish, W., A Combined Derivative Method for Peak Search Analysis, Adv. X-Ray Anal. 27 (preceding paper) (1984).Google Scholar
2. Parrish, W., Ayers, G. L. and Huang, T. C., A Minicomputer and Methodology for X-Ray Analysis, Adv. X-Ray Anal. 23:313 (1980).Google Scholar
3. Savizky, A. and Golay, J. E., Smoothing and Differentiation of Data by Simplified Least Squares Procedures, Anal. Chem. 36:1627 (1964).Google Scholar
4. Parrish, W. and Huang, T. C., Accuracy of Profile Fitting Method for X-Ray Polycrystalline Diffraction, Proc. Symp. on Accuracy in Powder diffraction, NBS Special Publ. 567:95 (1960).Google Scholar