New software automates analysis of tiny crystal structures in minutes
Researchers have released AutoLEI, a tool that automatically processes hundreds of electron diffraction datasets in real time, cutting analysis time from days to hours. For pharmaceutical and materials companies racing to discover new drugs and advanced materials, this acceleration could compress development timelines and reduce costs.
Originaltitel: <em>AutoLEI</em>: An <em>XDS</em>-based pipeline with graphical user interface for automated real-time and offline batch 3D ED/microED data processing
<p>Three-dimensional electron diffraction (3D ED), also known as microcrystal electron diffraction (microED), is an emerging method for determining structures from submicron-sized crystals. With the development of rapid and convenient data collection protocols, acquiring dozens of datasets in a single 3D ED/microED session has become routine. A fast and automated workflow for processing, scaling and merging a large number of 3D ED/microED datasets can significantly accelerate the structure determination process. Herein, we present an <em>XDS</em>-based pipeline with a graphical user interface for automated real-time and offline batch 3D ED/microED data processing (<em>AutoLEI</em>). We demonstrate the functionality and applications of the pipeline through four examples, using both offline and real-time data processing capabilities. The samples include small organic molecules, metal–organic frameworks (MOFs) and proteins, showcasing the versatility and efficiency of <em>AutoLEI</em> in various applications.</p>