A software package for the calibration and processing of powder X-ray diffraction and small-angle X-ray scattering data is presented. It provides a multitude of data processing and visualization tools as well as a command-line scripting interface for on-the-fly processing and the incorporation of complex data treatment tasks. Customizable processing chains permit the execution of many data processing steps to convert a single image or a batch of raw twodimensional data into meaningful data and one-dimensional diffractograms. The processed data files contain the full data provenance of each process applied to the data. The calibration routines can run automatically even for high energies and also for large detector tilt angles. Some of the functionalities are highlighted by specific use cases.
DAWN is a generic data analysis software platform that has been developed for use at synchrotron beamlines for data visualization and analysis. Its generic design makes it suitable for use in a range of scientific and engineering applications.
ISPyB is now a multisite, generic LIMS for synchrotron-based MX experiments. Its initial functionality has been enhanced to include improved sample tracking and reporting of experimental protocols, the direct ranking of the diffraction characteristics of individual samples and the archiving of raw data and results from ancillary experiments and post-experiment data processing protocols. This latter feature paves the way for ISPyB to play a central role in future macromolecular structure solution pipelines and validates the application of the approach used in ISPyB to other experimental techniques, such as biological solution Small Angle X-ray Scattering and spectroscopy, which have similar sample tracking and data handling requirements.
A novel raster-scanning method combining continuous sample translation with the fast readout of a Pilatus P6M detector has been developed on microfocus beamline I24 at Diamond Light Source. This fast grid-scan tool allows the rapid evaluation of large sample volumes without the need to increase the beam size at the sample through changes in beamline hardware. A slow version is available for slow-readout detectors. Examples of grid-scan use in centring optically invisible samples and in detecting and characterizing numerous microcrystals on a mesh-like holder illustrate the most common applications of the grid scan now in routine use on I24.
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