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The Esmeralda suite for Laue diffraction data treatment

Authors:
Luis Fuentes-Montero at Diamond Light Source
Luis Fuentes-Montero
Petr Cermak
Petr Cermak
Petr Cermak
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Juan Rodríguez-Carvajal at Institut Laue-Langevin
Juan Rodríguez-Carvajal
Alain Filhol at Institut Laue-Langevin
Alain Filhol
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Abstract

The Esmeralda suite for Windows, Linux and OS X is a set of applications that range from the simulation of Laue patterns to the extraction from measured Laue patterns of normalized squared structure factors ready for use for structure determination. While still in the beta phase, Esmeralda is already routinely used for the data processing of neutron Laue diffractometers such as VIVALDI, CYCLOPS, ORIENT_EXPRESS (ILL) or the hard X-ray facility (ILL). The main features of the Esmeralda suite can be summarized as follows: - Application with a graphic user interface (GUI) - support for any Laue instrument geometry - accepted data file formats: tif, bmp,hbin,bin,img and raw - interactive zooming, 3D visualization, stereographic projection - automatic search of Bragg peaks - procedures for the indexing of peaks and the refinement of the sample orientation - interactive adjustment of a series of individual parameters (offsets, cell parameters, propagation vector components, minimum d-spacing and wavelength range). - integration of Bragg peaks using procedures which account for the overlap of close reflections. This can be performed either automatically or manually. - normalization of the integrated intensities to get lambda-free squared structure factors - etc.
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The Esmeralda suite
for Laue diffraction data treatment
Luis Fuentes-Montero (Diamond Facility, Chilton Ditcot, UK)
Petr Cermak (FRM-II, Munich, Germany)
Juan Rodriguez-Carvajal and Alain Filhol (ILL, Grenoble, France)
Interactively adjusting propagation vector components
Free app for Windows, Linux, OS X
<http://lauesuite.com>
Main features
- graphic user interface (GUI)
- any Laue instrument geometry
- file formats: tif,bmp,hbin,bin,img, raw
- zooming, 3D, stereographic projection
- automatic search of Bragg peaks
- indexing of peaks, sample orientation
- interactive adjustment of parameters:
(offsets, cell parameters, propagation
vector components, minimum d-spacing
and wavelength range)
- integration of Bragg peaks
(accounts for peak overlap)
- normalization of the integrated
intensities -> lambda-free F2
- etc.
Profile plot
From raw data to corrected data and peak search
Development status
While still in the beta phase, it is
already routinely used for the data pro-
cessing of neutron Laue diffractom-
eters such as: VIVALDI, CYCLOPS,
ORIENT_EXPRESS
or the hard X-ray facility (ILL).
A set of applications that range from
the simulation of Laue patterns
to the extraction from measured Laue
patterns of normalized squared struc-
ture factors ready for use for structure
determination.
... The quality of the produced single crystals was verified by Laue method using both Xrays and neutrons; back-reflection geometry in the case of X-rays, CYCLOPS diffractometer at the Institut Laue-Langevin Grenoble in the case of neutrons [58]. The measured sharp nuclear diffractions were processed using Esmeralda software [59]. Specimens for optical characterization were prepared using a band saw Exact 300 CP with 100 microns thick band. ...
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