TY - CONF A1 - Maiwald, Michael T1 - How Online NMR Spectroscopy Accelerates Chemical Process Development and Manufacturing – From Automated Spectral Analysis to Integrated NMR Micro Reactors N2 - Accelerating chemical process development and manufacturing along with quick adaption to changing customer needs means consequent transformation of former batch to continuous (modular) manufacturing processes. These are justified by an improved process control through smaller volumes, better heat transfer, and faster dynamics of the examined reaction systems. As an example, for such modular process units we present the design and validation of an integrated nuclear magnetic resonance (NMR) micro mixer tailor‐made for a desired chemical reaction based on computational modelling. The micro mixer represents an integrated modular production unit as an example for the most important class of continuous reactors. The quantitative online NMR sensor represents a smart process analytical field device providing rapid and non‐invasive chemical composition information without need for calibration. We describe the custom design through computational fluid dynamics (CFD) for the demands of the NMR sensor as well as for the given reaction conditions. The system was validated with an esterification reaction as an example for a chemical reaction process. Systems utilizing such an online NMR analyser benefits through short development and set‐up times based on “modular” spectral models. Such models can simply be built upon pure component NMR spectra within minutes to a few hours (i.e., assignment of the NMR signals to the components) instead of tedious DoE calibrations runs. We present a range of approaches for the automated spectra analysis moving from statistical approach, (i.e., Partial Least Squares Regression) to physically motivated spectral models (i.e., Indirect Hard Modelling and Quantum Mechanical calculations). The approach was validated for typical industrial reactions, such as hydrogenations or lithiations. T2 - Wissenschaftliches Kolloquium des Leibniz-Institut für Katalyse e. V. an der Universität Rostock CY - Rostock, Germany DA - 09.10.2019 KW - Process Analytical Technology KW - Reaction Monitoring KW - Online NMR Spectroscopy KW - Data Analysis KW - Digitization KW - Catalysis PY - 2019 AN - OPUS4-49238 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -