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A Reference Database Retrieval System: Information as a Tool to Assist in XRD Phase Identification

Published online by Cambridge University Press:  06 March 2019

S.O. Alam ,
J.W. Edmonds ,
T. Hom ,
J.A. Nicolosi  and
B. Scott
S.O. Alam
Affiliation:
Philips Electronic Instruments, Co. 85 MCKee Drive, Mahwah, N.J. 07430-2121
J.W. Edmonds
Affiliation:
Philips Electronic Instruments, Co. 85 MCKee Drive, Mahwah, N.J. 07430-2121
T. Hom
Affiliation:
Philips Electronic Instruments, Co. 85 MCKee Drive, Mahwah, N.J. 07430-2121
J.A. Nicolosi
Affiliation:
Philips Electronic Instruments, Co. 85 MCKee Drive, Mahwah, N.J. 07430-2121
B. Scott
Affiliation:
Philips Electronic Instruments, Co. 85 MCKee Drive, Mahwah, N.J. 07430-2121
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Extract

A common analytical problem in a X-ray diffraction laboratory is the phase identification of an unknown sample. Presently, most phase identification is either performed manually or through computer search-match programs, as found on automated powder diffraction systems. Whether phase identification is performed manually or with computer search-match, often, the diffractionist wishes or needs to be able to make use of more sample information in the phase identification process than just d-I data. Additional information may be in the diffractionist's possession or can be readily obtained. The types of additional information which can be used in computer search-match programs are currently limited to information in the Powder Diffraction File-1 (PDF- 1) (1), formerly Level I, database (ie., JCPDS sub-files, elemental and functional groups). The use of other information is not possible. Users of manual search procedures are not able to make optimum use of additional information.

Type
IX. Qualitative and Quantitative Phase Analysis Diffraction Applications
Information
Advances in X-Ray Analysis , Volume 32: Thirty-Seventh Annual Conference on Applications of X-ray Analysis, August 1-5, 1988 , 1988 , pp. 545 - 550
Copyright
Copyright © International Centre for Diffraction Data 1988

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References

1. Jenkins, R. and Smith, D.K. , “Powder Diffraction File” in ”Crystallographic Databases”, Data Commission of the International Union of Crystallography, 158-175, (1987).Google Scholar
2. McCarthy, G.J. and Johnson, G. G. Jr., “Identification of Multi-phase Unknowns by Computer Methods: Role of Chemical Information, The Quality of X-ray Powder Data and Sub-files”, Adv. in X-ray Anal., 22, 109–120 (1979).Google Scholar
3. Mighell, A.D. , Hubbard, and, C.R. Stalick, J.K. , ‘NBS*AIDS680. A Fortran Program for Crystallographic Data Evaluation', National Bureau of Standards, Technical Note 1141 (1981), NBS, Washington, D.C. Google Scholar