The summer is finishing at Stockholm but we have had very exciting research visitors in the last weeks and a lot of exchange of new ideas.
In the last weeks, we have had Prof. Juliane Hollender from Eawag visit the Department of Environmental Science, SU. This gave space for discussions of research activities on toxicity predictions from MS2 spectra. Julaine’s group has previously developed MLInVitroTox for predicting activity toward various bioassays while we have developed MS2Tox for predicting LC50 values for fish and activity toward 12 bioassays in the Tox21 Data Challenge. We also discussed possible interesting activities for NTS Cross-Working Group Activity Non-target Screening in the NORMAN network, which Juliane is leading.
Last week two research groups from the Netherlands joined us. We were happy to welcome Frederic Been and his two PhD students Nienke Meekel and Wilco Nijenhuis, from the Free University of Amsterdam. Nienke is staying with us for three weeks to work on concentration and LC50 predictions for chemical features detected from different water samples with LC/HRMS. We furthermore discussed deeply aspects of the quality of MS2 spectra and its numerical evaluation as Frederic’s group has recently suggested a random forest classifier-based approach to differentiate proof quality spectra from high-quality spectra.
Furthermore, Laure Righetti from Wageningen Univeristy came for a two-week research visit. She has joined us to discuss the application of different prediction tools, such as MS2Quant, as well as data exchange. This visit will hopefully lead to a very exciting new collaboration! At least we have several ideas lined up!
Last but not least, on Tuesday last week we had an accross research groups seminar where our guests presented their recent research alongside Ida Rahu and myself. A marathon seminar was filled with a lot of discussions of challenges in non-targeted screening and the development of new computational tools.