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The Control and Processing of Data from an Automated X-Ray Powder Diffractometer

Published online by Cambridge University Press:  06 March 2019

Chester L. Mallory  and
Robert L. Snyder
Chester L. Mallory
Affiliation:
N.Y.S. College of Ceramics Alfred University, Alfred, NY 14802
Robert L. Snyder
Affiliation:
N.Y.S. College of Ceramics Alfred University, Alfred, NY 14802
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Abstract

A program system design which will facilitate the exchange of automated diffractometer control programs is presented. The various procedures for collecting data and finding peaks, not involving profile fitting, were programmed, tested and evaluated. The optimum strategy evolving from this work involves a decision making algorithim which locates and removes the experimental threshold from the digital diffraction data, removes the Kα2 component, smooths and locates diffraction peaks via a second derivative procedure.

Type
Research Article
Information
Advances in X-Ray Analysis , Volume 22: Twenty-Seventh Annual Conference on Applications of X-ray Analysis, August 1-4, 1978 , 1978 , pp. 121 - 131
Copyright
Copyright © International Centre for Diffraction Data 1978

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References

1. Snyder, R. L., Johnson, Q. C., Kahara, E., Smith, G. S. and Nichols, M. C., “An Analysis of the Powder Diffraction File,” Lawrence Livermore Laboratory Report UCRL-52505, June 22, 1978.Google Scholar
2. Smith, S. T., Snyder, R. L., and Brownell, W. E., “Minimization of Preferred Orientation in Powders by Spray Drying,” Advances in X-ray Analysis, this volume.Google Scholar
3. Chapman, F. and Snyder, R. L., “Microcomputer Automation of a Powder X-ray Diffractometer,” Abstr. Am. Ceram. Soc., Mtg. Detroit (1978).Google Scholar
4. Sonneveld, E. J. and Visser, J. W., “Automatic Collection of Powder Data from Photographs,” J. Appl. Cryst. 8, 1 (1975).Google Scholar
5. Segmiiller, A. and Cole, H., “Procedures to Run an Automated Micro-Densitometer on a Shared Computer System,” Advances in X-ray Analysis, Vol. 14, p. 338–351, Plenum Press (1970).Google Scholar
6. Segmiiller, A., “Automated X-ray Diffraction Laboratory System,” Advances in X-ray Analysis, Vol. 15, p. 114–122, Plenum Press (1971).Google Scholar
7. Jenkins, R., Haas, D. J., and Paolini, F. R., “A New Concept in Automated X-ray Powder Diffractometry,” Norelco Reporter 18 (2) (1971).Google Scholar
8. James, M. R. and Cohen, J. B., “Study of the Precision of X-ray Stress Analysis,” Advances in X-ray Analysis, Vol. 20, p. 291–307, Plenum Press (1976).Google Scholar
9. Taupin, D., “Automatic Peak Determination in X-ray Powder Patterns,” J. Appl. Cryst. 6, 266 (1973).Google Scholar
10. Huang, T. C. and Parrish, W., “Accurate and Rapid Reduction of Experimental X-ray Data,” App. Fhys. Lett. 27 (3), 123 (1975).Google Scholar
11. Parrish, W., Ayers, G. L. and Huang, T. C., “Rapid Recording and Reduction of X-ray Diffractometer Data,” Paper D6, Amer. Cryst. Assoc. Summer Meeting Abstr. 5 (2) (1977).Google Scholar
12. Goehner, R. P., “Background Subtract Subroutine for Spectral Data,” Anal. Chem. 50 (8) 1223-4 (1978).Google Scholar
13. Mallory, C. L. and Snyder, R. L., “A Method for Determining the Threshold of Significance from Digital Powder Diffraction Data,” J. Appl. Cryst. submitted (1978).Google Scholar
14. Rachinger, W. A., “A Correction for the α1α2 Doublet in the Measurement of Widths of X-ray Diffraction Lines,” J. Sci. Inst. 25, 254 (1948).Google Scholar
15. Gangulee, A., “Separation of the α1-α2 Doublet in X-ray Diffraction Profiles,” J. Appl. Cryst. 3, 272 (1970).Google Scholar
16. Ladell, J., Zagofsky, A., and Pearlman, S., “CuKα2 Elimination Algorithim,” J. Appl. Cryst. 8, 499 (1975).Google Scholar
17. Delhez, R. and Mittemeyer, E. J., “A Comparison of Two Computer Methods for Separation of the α1-α2 Doublet,” Acta. Cryst. A31, Part S3 (1975).Google Scholar
18. Savitzky, A. and Golay, M. J. E., “Smoothing and Differentiation of Data by Simplified Least Squares Procedures,” Anal. Chem. 36, 1627 (1964).Google Scholar
19. Edwards, T. H. and Wilson, P. D.,” Digital Least Squares Smoothing of Spectra,” Appl. Spec. 28 (6), 541-5 (1974).Google Scholar
20. Kirk, D. and Caulfied, P. B., “Location of Diffractometer Profiles in X-ray Stress Analysis,” Advances in X-ray Analysis, Vol. 20, p. 283-89, Plenum Press (1976).Google Scholar
21. Westerberg, A. W., “Detection and Resolution of Overlapped Peaks for an On-line Computer System for Gas Chromatographs,” Anal. Chem. 41, 1770 (1969).Google Scholar
22. Segmtiller, A., “Automated Lattice Parameter Determination on Single Crystals,” Advances in X-ray Analysis, Vol. 13, p. 455, Plenum Press (1969).Google Scholar
23. Jenkins, R. and Westberg, R. G., “Use of an Automated Powder Diffractometer for the Analysis of Rock Samples,” Advances in X-ray Analysis, Vol. 16, p. 310, Plenum Press (1972).Google Scholar
24. Goehner, R. P., General Electric, Schenectady, N.Y. 12301; private communication.Google Scholar