Received 25 October 2010 Accepted 1 March 2011 | Clemens Vonrhein, Claus Flensburg, Peter Keller, Andrew Sharif, Oliver Smart, Wlodek Paciorek, Thomas Womack and Gerard Bricogne
The article discusses the challenges and common issues encountered in data processing and analysis of diffraction experiments, particularly in high-throughput operations at synchrotron beamlines. It highlights difficulties such as incorrect beam center definitions, multiple crystal lattices, inconsistent indexing, ice rings, and detector overloads. The authors introduce autoPROC, a new software package designed to automate and guide the data processing workflow, focusing on multi-sweep datasets collected on multi-axis goniostats. autoPROC includes modules for image analysis, spot search, indexing, diffraction quality assessment, unit-cell refinement, space group determination, integration, and scaling. The software aims to provide users with both guidance and insight into the processing of challenging datasets, emphasizing the automated treatment of multi-sweep data sets. The article also provides detailed examples and figures to illustrate the use of autoPROC in various scenarios, including determining the beam center, detecting multiple lattices, and visualizing results.The article discusses the challenges and common issues encountered in data processing and analysis of diffraction experiments, particularly in high-throughput operations at synchrotron beamlines. It highlights difficulties such as incorrect beam center definitions, multiple crystal lattices, inconsistent indexing, ice rings, and detector overloads. The authors introduce autoPROC, a new software package designed to automate and guide the data processing workflow, focusing on multi-sweep datasets collected on multi-axis goniostats. autoPROC includes modules for image analysis, spot search, indexing, diffraction quality assessment, unit-cell refinement, space group determination, integration, and scaling. The software aims to provide users with both guidance and insight into the processing of challenging datasets, emphasizing the automated treatment of multi-sweep data sets. The article also provides detailed examples and figures to illustrate the use of autoPROC in various scenarios, including determining the beam center, detecting multiple lattices, and visualizing results.