Int3D: A Data Reduction Software for Single Crystal Neutron Diffraction
Open Access
Abstract
We describe a new software package for the data reduction of single crystal neutron diffraction using large 2D detectors. The software consists of a graphical user interface from which the user can visualize, interact with and process the data. The data reduction is achieved by sequentially executing a series of programs designed for performing the following tasks: peak detection, indexing, refinement of the orientation matrix and motor offsets, and integration. The graphical tools of the software allow visualization of and interaction with the data in two and three dimensions, both in direct and reciprocal spaces. They make it easy to validate the different steps of the data reduction and will be of great help in the treatment of complex problems involving incommensurate structures, twins or diffuse scattering.Keywords
Funding Information
- Horizon 2020 (731096)
This publication has 18 references indexed in Scilit:
- XtremeD– a new neutron diffractometer for high pressures and magnetic fields at ILL developed by SpainJournal of Physics: Conference Series, 2011
- HKL-3000: the integration of data reduction and structure solution – from diffraction images to an initial model in minutesActa Crystallographica Section D Structural Biology, 2006
- Protein crystallography with spallation neutrons: collecting and processing wavelength-resolved Laue protein dataJournal of Applied Crystallography, 2004
- Recent advances in magnetic structure determination by neutron powder diffractionPhysica B: Condensed Matter, 1993
- Indexing in single-crystal diffractometry with an obstinate list of reflectionsJournal of Applied Crystallography, 1992
- Integration of single-crystal reflections using area multidetectorsJournal of Applied Crystallography, 1988
- The derivation of the axes of the conventional unit cell from the dimensions of the Buerger-reduced cellJournal of Applied Crystallography, 1982
- A unified algorithm for determining the reduced (Niggli) cellActa Crystallographica Section A, 1976
- A method for location of the peaks in step-scan measured Bragg reflexionsActa Crystallographica Section A, 1974
- Angle calculations for 3- and 4-circle X-ray and neutron diffractometersActa Crystallographica, 1967