Project Lead: Amke Nimmrich, UW Chemistry

Data Science Lead: Bryna Hazelton

X-ray Free Electron Lasers help us more deeply understand the details of a chemical reaction. They are large scale facilities providing ultrashort pulses of X-ray light at high repetition rates. These light pulses can be used to observe reaction dynamics in real time (femto- to picoseconds (10−15 to 10−12 s)) by taking snapshots after starting a light-induced reaction with a laser pulse. The chemRIXS instrument at LCLS specifically is used to measure the electronic structure around specific atoms through time-resolved X-ray spectroscopies, giving unprecedented insights into the coupled nuclear and electronic dynamics throughout chemical reactions. The nature of XFEL experiments however leads to recording of vast amounts of data in a very short time. Additionally the limited time for experiments at these large scale facilities requires immediate analysis of the incoming data to ensure a successful experiment. To tackle the computational challenge of the real-time analysis of these data sets we plan to create a robust code base for a data analysis pipeline at the chemRIXS instrument. The goal of this project is to create a code base that will be made available for future users of the chemRIXS instrument.