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Using data analysis techniques for the interpretation of stable isotope labelling incorporation from real-time PTR-ToF-MS data

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Beschreibung

Proton transfer reaction-time of flight-mass spectrometry (PTR-ToF-MS) technolo-gy gives real time high resolution data of processes and reactions.  While trends can be determined with the data the mechanistic pathway of the reactions cannot be conclusively determined. The most powerful way of elucidating these reaction pathways is through stable isotope labelling that increases a molecules weight when the isotope is integrated. While these stable isotope studies have been used in previous studies to elucidate reaction pathways, all of these studies look at a snapshot in time. PTR-ToF-MS analysis gives us the opportunity to observe the real-time integration and possible changes in chemical mechanisms. Nevertheless, the approach to interpreting the isotope integration currently is meant for a single point in time and is impractical for a dynamic system that develops continuously and consist of hundreds of compounds to examine. Therefore, the collaboration with the Institute of Applied Simulations is needed in order to develop the proper da-ta analysis approach and tools to interpret such complex data and make the eluci-dation of chemical pathways and process chemistry possible.