New Computational Methods for Serial Crystallography at X-ray Free Electron Lasers

Supervisors: Prof. Henry Chapman (CFEL, DESY, UHH), Dr. Anton Barty (CFEL, DESY), Prof. Matthias Rarey (UHH)

Serial crystallography experiments run X-ray cameras continuously at their maximum frame rate resulting in the collection of large volumes of data. Current experiments generate over 20,000,000 frames which need to be analyzed with raw data sets of over 50TB in size per experiment. Experiments in the next few years at the European XFEL in Hamburg will be able to collect over 3500 diffraction patterns per second, or over 12 million measurements per hour. Efficient and automated data analysis is essential to obtaining results. The aim of this project is to develop novel computational approaches for the most pressing data processing tasks along the serial crystallography pipeline. The focus will be on two problems. The first major challenge is the development of efficient methods for data reduction. Poor quality frames have to be filtered out efficiently, in the ideal case online during data generation. The second challenge lies in how the collected frames in total can be optimally exploited for atomistic model generation. Novel strategies taking all data into account and making use of modern numerical optimization schemes will be combined with interactive visualization components to generate tailored model building solutions for serial crystallography and the generation of time-resolved macromolecular movies.