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

  • T. C. Huang (a1), W. Parrish (a1) and G. Lim (a1)

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.

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References

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1. Huang, T. C. and Parrish, W., A Combined Derivative Method for Peak Search Analysis, Adv. X-Ray Anal. 27 (preceding paper) (1984).
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).
3. Savizky, A. and Golay, J. E., Smoothing and Differentiation of Data by Simplified Least Squares Procedures, Anal. Chem. 36:1627 (1964).
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).

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