Development of data processing software for a new TOF single crystal neutron diffractometer at J-PARC

We have developed new data processing software for a new time-of-flight (TOF) single crystal neutron diffractometer at the Materials and Life-science Facility (MLF) of the Japan Proton Accelerator Research Complex (J-PARC); IBARAKI Biomolecular Crystal Diffractometer (iBIX). This software, named "STARGazer", makes a HKLF list from three-dimensional (x, y, TOF) raw data of the iBIX. The STARGazer has both a data processing part and a data visualization part. The former part is a main part to make a HKLF list. This part has fundamental data processing functions and additional functions, real-space indexing, refinement of detector positions simultaneously with an UB matrix, and finding overlapping Bragg reflections, to process diffraction data of bio-macromolecular crystal which has large unit cell volumes. The latter part displays the three-dimensional raw data with predicted positions of Bragg reflections to confirm how well an obtained UB matrix fits to the raw data. In the near future, a function to process overlapping Bragg reflections based on a profile fitting technique will be added to the STARGazer. (c) 2008 Elsevier B.V. All rights reserved.