Journal of Applied Crystallography

Volume 47, Part 2 (April 2014)

research papers

J. Appl. Cryst. (2014). 47, 593-598    [ doi:10.1107/S1600576714000922 ]

Robust powder auto-indexing using many peaks

R. Oishi-Tomiyasu

Abstract: A new powder auto-indexing method for the CONOGRAPH software [Oishi-Tomiyasu (2013). Acta Cryst. A69, 603-610] can carry out exhaustive powder auto-indexing in a short time, even if the q values of many peaks are used, with sufficient consideration given to their observational errors. This article explains that the use of many q values is essential to make powder auto-indexing robust against dominant zones and missing or false peaks in the input. Results from CONOGRAPH for 25 real diffraction patterns, including difficult cases, are presented. Owing to a sorting criterion for zones defined in the previous article, the computation times were reduced by a factor of between 18 and 250, and exhaustive powder auto-indexing was completed in 5 min at most.

Keywords: powder auto-indexing; dominant zones; algorithms; CONOGRAPH.

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