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Autor

  • Gräßer, Patrick (1)
  • Guhl, Svetlana (1)
  • Kern, Simon (1)
  • King, R. (1)
  • Maiwald, Michael (1)
  • Meyer, Klas (1)
  • Paul, Andrea (1)

Erscheinungsjahr

  • 2018 (1) (entfernen)

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  • Benchtop NMR Spectroscopy (1)
  • CONSENS (1)
  • Indirect Hard Modeling (1)
  • Online NMR spectroscopy (1)
  • Partial Least Squares Regression (1)
  • Process analytical technology (1)
  • Smart Sensors (1)

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  • 1 Analytische Chemie; Referenzmaterialien (1)
  • 1.4 Prozessanalytik (1)

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Online low-field NMR spectroscopy for process control of an industrial lithiation reaction—automated data analysis (2018)
Kern, Simon ; Meyer, Klas ; Guhl, Svetlana ; Gräßer, Patrick ; Paul, Andrea ; King, R. ; Maiwald, Michael
Monitoring specific chemical properties is the key to chemical process control. Today, mainly optical online methods are applied, which require time- and cost-intensive calibration effort. NMR spectroscopy, with its advantage being a direct comparison method without need for calibration, has a high potential for closed-loop process control while exhibiting short set-up times. Compact NMR instruments make NMR spectroscopy accessible in industrial and rough environments for process monitoring and advanced process control strategies. We present a fully automated data analysis approach which is completely based on physically motivated spectral models as first principles information (Indirect Hard Modelling – IHM) and applied it to a given pharmaceutical lithiation reaction in the framework of the European Union’s Horizon 2020 project CONSENS. Online low-field NMR (LF NMR) data was analysed by IHM with low calibration effort, compared to a multivariate PLS-R (Partial Least Squares Regression) approach, and both validated using online high-field NMR (HF NMR) spectroscopy.
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