Tables for
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.8, p. 342

Section 3.8.11. Computer software

C. J. Gilmore,a G. Barra and W. Donga*

aDepartment of Chemistry, University of Glasgow, University Avenue, Glasgow, G12 8QQ, UK
Correspondence e-mail:

3.8.11. Computer software

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These calculations can be carried out using MATLAB ( ) or the open-source R software (; Crawley, 2007[link]) with graphics using the GGobi software (Cook & Swayne, 2007[link]). There are four commercial packages for handling powder data: DIFFRAC.EVA and PolySNAP 3, both from Bruker (; Gilmore, Barr & Paisley, 2004[link]; Barr, Dong & Gilmore, 2009[link]), Jade from Materials Data Inc. ( and HighScore from Malvern PANalytical (


Barr, G., Dong, W. & Gilmore, C. J. (2009). PolySNAP3: a computer program for analysing and visualizing high-throughput data from diffraction and spectroscopic sources. J. Appl. Cryst. 42, 965–974.Google Scholar
Cook, D. & Swayne, D. F. (2007). Interactive and Dynamic Graphics for Data Analysis with R and GGobi. New York: Springer.Google Scholar
Crawley, M. J. (2007). The R Book. Chichester: Wiley.Google Scholar
Gilmore, C. J., Barr, G. & Paisley, W. (2004). High-throughput powder diffraction. I. A new approach to qualitative and quantitative powder diffraction pattern analysis using full pattern profiles. J. Appl. Cryst. 37, 231–242.Google Scholar
Herrmann, M. J. & Engel, W. (1997). Phase transitions and lattice dynamics of ammonium nitrate. Propellants Explos. Pyrotech. 22, 143–147.Google Scholar

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