The quality of a powder diffraction pattern can be thought of as an assessment of the amount of information that can reliably extracted from a given set of data; of particular interest is an ab initio approach to this assessment that does not assume any knowledge of the circumstances that produced the pattern i.e. crystal sample, and specifications concerning the detector, source and X-ray geometry. Qualitative judgements are easily made by eye, and subjective analyses of a pattern’s worth are common in disputes between biomedical firms. In this, and other, contexts a quantitative measure of quality would be a valuable resource. Software has been written to investigate the constituent parts of a powder diffraction pattern, including high frequency noise using wavelet denoising; low frequency noise using the Brückner algorithm [1]; peak search using second derivatives; determination of full widths at half maxima. It is our intention eventually to be able to combine the various constituent features in a powder pattern into a figure of merit or at least create an objective criterion that can be used to indicate the quality of a powder pattern.

[1] S. Brückner, 2000, J. Appl. Cryst., 33, 977-979.

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