New term, new people. Welcome Eliise, Iris, and Simon to the team!
Eliise is from Estonia and will be doing her postdoc with us. Her project will focus on the analysis of lignin, a by-product of the paper industry that can be used for the production of novel biomaterials. The project combines the development of a LC-IM-MS/MS method with machine learning, which would enable generating the structures of potential lignin compounds, facilitating the structural characterisation of real-life lignin samples.
Iris and Simon are our two new PhD students, both from Sweden and both working from the ERC grant to get non-target analysis to the next level.
Iris will focus on structural elucidation of chemicals through the use of generative models. This research topic can open up the possibility of assigning structures that have previously been undocumented and could therefore become an important part of environmental monitoring. Additionally, she will integrate previously developed predictive models to leverage additional analytical information, such as retention time, collisional cross-section, and adduct formation to generate more likely candidate structures of unidentified chemicals.
Simon will work on discovering structurally novel and potentially toxic unidentified chemicals from non-targeted high-resolution mass spectrometry data. This will be achieved using a combination of machine learning techniques, both supervised and unsupervised, for mining the mass spectrometry data and also relating the extracted information to potential toxicity.