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Data Sets for Evaluation of Powder Diffraction Search/Match Algorithms

  • Diane E. Pfoertsch (a1), Gregory P. Hamill (a1) and Wilson H. De Camp (a1)

Extract

Among powder diffractionists, there is a concern about establishing criteria for testing existing and new computer methods for searching the Powder Diffraction File (PDF) data base. A large number of papers on this subject have been presented at recent Denver Conferences and at other meetings, such as the American Crystallographic Association.

The PDF now exceeds 42,000 patterns, with an average of about thirty lines per pattern. Thus, it contains approximately 2.5 million numerical values. At its current rate of growth, the PDF will double in less than twenty years.

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References

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1. Nichols, M. C. and Johnson, Q. (1980). Adv. X-Ray Anal. 23, 273–2.
2. Cherukuri, S. C., Snyder, R. L. and Beard, D. W. (1983). Adv. X-Ray Anal. 26, 99104.
3. Pyrros, N. P. and Hubbard, C. R. (1983). Adv. X-Ray Anal. 26, 6372.
4. Goehner, R. P. and Garbauskas, M. F. (1983). Adv. X-Ray Anal. 26, 8186.
5. Huang, T. C., Parrish, W. and Post, B. (1983). Adv. X-Ray Anal. 26, 9398.
6. Huang, T. C., Parrish, W. and Post, B. (1982). American Cryst. Assn. Abstracts, Ser. 2, 10, 39; Winter Meeting, Gaithersburg, MO, Abstract M4.
7. Frevel, L. K. (1982). Anal. Chem. 54, 691–2.
8. Toyohisa, S., Fujiwara, I., Ui, T. and Asada, E. (1983). Adv. X-Ray Anal. 26, 8992.
9. Goehner, R. P. and Garbauskas, M. F. (1984). This volume.
10. Smith, G. S. and Nichols, M. C. (1984). This volume.
11. Blaffert, T. (1984). This volume.
12. Winder, D. and Loftis, B. (1984). This volume.
13. Ahmed, F. R., Cruickshank, D. W. J., Larson, A. C. and Stewart, J. M. (1972). Acta Cryst. A28, 365–2.
14. Jenkins, R. (1977). Adv. X-Ray Anal. 20, 125–2.
15. Jenkins, R. and Hubbard, C. R. (1979). Adv. X-Ray Anal. 22, 133–2.
16. Hubbard, C. R., McCarthy, G. J., and Foris, C. M. (1980). PDF Workbook. JCPDS-Internationa] Centre for Diffraction Data, 1601 Park Lane, Swarthmore, PA (1908).
17. Frevel, L. K. (1965), Anal. Chem. 37, 471–2.
18. Frevel, L. K. (1966). Anal. Chem. 38, 1914–20.
19. Camp, M. J. (1978). Adv. X-Ray Anal. 22, 1317.

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