NSXTool - new Software for DataReduction at MonochromaticSingle Crystal Diffractometers

Schrader, Tobias Erich; Fisher, Jonathan; Ostermann, Andreas; Chapon, Laurent; Pellegrini, Eric

Conference Presentation (Outreach)

FZJ-2019-01328

NSXTool - new Software for DataReduction at MonochromaticSingle Crystal Diffractometers

Schrader, T. E. (Corresponding author)FZJ* ; Ostermann, A. ; Pellegrini, E. ; Fisher, J. ; Chapon, L.

2018

JCNS Workshop 2018 Trends and Perspectives in Neutron Instrumentation: Advanced simulation and open source software in neutron scattering, Tutzing, Germany, 29 Oct 2018 - 1 Nov 2018

Please use a persistent id in citations: http://hdl.handle.net/2128/21586

Abstract: Neutron single crystal diffraction has a few distinct differences compared to its x-ray counterpart. The neutron beam typically has a much larger diameter, on the order of mm and not µm as with x-rays. Also, the beam divergence is of the order of 0.7° and not mrad. Another aspect is that the detectors are different and may have cylindrical- or banana-like shape which is usually not found with x-ray diffractometers. Not to mention the relatively high incoherent scattering background from the crystals, which is also not so well-known in x-ray crystallography. These differences lead to a more delicate background substraction and larger sized Bragg spots really deviating from a simple circular shape. These differences cry for software well-adapted to, or written especially for, the neutron as a probe. But the majority of data reduction software for integration of the Bragg spots to yield the intensities of the respective Bragg peaks is written for the x-ray case. In most cases it is not open source software and only some publications indicate what it actually does with the data and how. Data reduction software especially written for single crystal neutron diffraction is often very old and inconvenient to use. To overcome these issues, Eric Pellegrini and Laurent Chapon initiated in 2013 the development of a software project called NSXTool which was further joined by Jonathan Fisher (MLZ) in 2016. NSXTool primarly targets the D19@ILL and BIODIFF@MLZ instruments but the framework has been designed to handle any instrument based on a 2D detector. The basic idea of the software is to provide the whole workflow for standard single crystal data reduction which consists in 1. data reading 2. peak search 3. peak indexing 4. space group determination 5. peak integration 5. statistics computation. First results of some test data sets are shown in this presentation and a benchmark against the existing software HKL2000 at BIODIFF is discussed.

Keyword(s): Health and Life (1st) ; Instrument and Method Development (2nd)

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