A new batch-processing data-reduction application for X-ray diffraction data

Modern synchrotron radiation facility beamlines offer high-brilliance beams and sensitive area detectors. Consequently, experiments such as scanning X-ray microdiffraction can generate large data sets within relatively short time periods. In these specialist fields there are currently very few automated data-treatment solutions to tackle the large data sets produced. Where there is existing software, it is either insufficiently specialized or cannot be operated in a batch-wise processing mode. As a result, a large gap exists between the rate at which X-ray diffraction data can be generated and the rate at which they can be realistically analysed. This article describes a new software application to perform batch-wise data reduction. It is designed to operate in combination with the commonly used Fit2D program. Through the use of intuitive file selection, numerous processing lists and a generic operation sequence, it is capable of the batch-wise reduction of up to 60 000 diffraction patterns during each treatment session. It can perform automated intensity corrections to large data series, perform advanced background-subtraction operations and automatically organizes results. Integration limits can be set graphically on-screen, uniquely derived from existing peak positions or globally calculated from user-supplied values. The software represents a working solution to a hitherto unsolved problem.