Gudrun Lotze is improving the future sample environment at the LoKI instrument at ESS

LINXS hosted guest researcher Gudrun Lotze for a project aiming to improve sample environments at the LoKI instrument at ESS. Photo credit: Sebastian Kalbfleisch.

From 2021 to 2022, LINXS and Lund University hosted guest researcher Gudrun Lotze. She has been working in collaboration with previous LINXS fellow Cedrick Dicko on a joint ESS and Uppsala University project aiming to improve the first future sample environment at the LoKI instrument at ESS. LoKI, which is a Small-Angle Neutron Scattering (SANS) instrument, will be one of the first instruments available to users at the ESS, which is set to open in 2026.

– My main task was to improve the data processing and analysis aspects of a new sample environment available at LoKI. The so-called NUrF sample environment combines Neutron Small-Angle Scattering experiments with simultaneous UV-Vis, Raman, and Fluorescence spectroscopy experiments. The aim is to improve the data quantity and quality of a SANS experiment so that the user will be able to know exactly what happens to the sample at any point in time while the sample is exposed to neutrons, says Gudrun Lotze.

Overcome challenge of huge amounts of data

Gudrun Lotze explains that there is usually a lot of data generated during neutron experiments. If you do not have data application routines in place to analyse and visualise the measured data immediately, it will be hard for the user during a beamtime to get an understanding of changes within the sample, especially if the sample is exposed for a longer period of time with neutrons. This is because all data points originating from the sample will be averaged during the exposure with neutrons. One way to overcome this, is to apply additional and complementary techniques such as UV-Vis and fluorescence spectroscopy, where the exposure time is significantly shorter than the exposure time with neutrons. This will enable the user to understand what happens to the sample at all points in time, e.g., if the sample undergoes spontaneous changes. Those changes would otherwise not be observable with neutrons alone.

New code will enable observation of the electromagnetic spectrum of a sample

– I have written software, mainly using scipp, which is a Python library developed directly at the ESS, to process and analyse fluorescence and UV spectroscopy curves that will enable the user to observe large parts of the electromagnetic spectrum of a sample. I have based my code on experimental data measured at other neutron facilities, in this case at the D22 instrument of the ILL neutron facility in Grenoble, France. We aim to pitch this new software to other neutron facilities that also offer the NUrF sample environment to their users. The major advantage is that users will be familiar with the sample environment and the dedicated software tools at each facility.

Best practice has guided the work

Following best practices in software development and expertise in coding are crucial skills in the development of new online analysis tools for instruments, according to Gudrun Lotze. Especially, since there are many challenges related to data extraction and providing, almost in real time, the right information to the user. For example, how to extract the intensity at a certain wavelength provided by the user and relate it to the behaviour of a protein in solution?

– I have really enjoyed working on this project. I like the complexity and diversity of large-scale facilities. You meet many different people: engineers, instrument scientists, external users of highly diverse backgrounds, and software developers. It has been a good experience as instrumentation for sample environment development is so much about teamwork.

Next step: joining the Department of Biomedical Science and the Faculty of Odontology at Malmö University

The project has just come to an end, but she will continue to support the open-source software project. In the coming months, Gudrun Lotze will continue her career as a data scientist at the Department of Biomedical Science and the Faculty of Odontology at Malmö University, where she will join a highly interdisciplinary team to support synchrotron experiments on the structural variability in biomaterials. Her long-term goal is to work as a research software engineer at a large-scale facility somewhere in Europe.

– I have also carried out research on teeth with modern X-ray methods, such as scanning nanodiffraction and nanotomography, which I would like to continue doing so in the future. We are trying to find out what happens on the nano- and micrometre length scale in developmental dental defects in enamel. Obtaining more knowledge implicitly on enamel formation is the first step in gaining a better understanding of how to cure such diseases, she concludes. 

About the project

The project was led by Cedrick Dicko, Associate Professor at the Division for Pure and Applied Biochemistry, Chemistry Department at Lund University, in collaboration with Professor Adrian Rennie, Uppsala University, instrument scientist Dr. Judith Houston, ESS, and Dr. Gudrun Lotze, previously Uppsala University, now Malmö University.