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The Computing for Science (CS) group supports ILL scientists, students and visitors in a number of activities including data analysis, instrument simulation and sample simulation.

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Esmeralda4Mac is a port to macOS of the Esmeralda suite for Laue diffrcation data treatment [1].

The Esmeralda suite 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, OrientEXPRESS (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.

From raw data to corrected data and peak search
Profile plot
Interactively adjusting propagation vector components


Download a beta version (35 Mb) HERE


[1] Luis Fuentes-Montero, Petr Cermak, Juan Rodriguez-Carvajal and Alain Filhol, DOI10.13140/RG.2.1.4954.1202