How online NMR spectroscopy accelerates chemical process development and manufacturing – From automated spectral analysis to integrated NMR micro reactors
- 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 NMRAccelerating 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.
This work wants to show the benefit of NMR spectroscopy as online analytical technique in industrial applications for improving process understanding and efficiency. Especially development and set‐up times based on “modular” data analysis models will enable new production concepts, which are currently discussed with respect to digitization of process industry.
PANIC is the ideal forum for such discussions in the application of NMR spectroscopy and its data analysis to the everyday problems in process industry.…
Autor*innen: | Michael MaiwaldORCiD |
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Weitere Person: | Simon KernORCiD, Martin Bornemann-PfeifferORCiD, Svetlana Guhl, Lukas WanderORCiD, Klas MeyerORCiD, Andrea PaulORCiD |
Dokumenttyp: | Vortrag |
Veröffentlichungsform: | Präsentation |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2019 |
Organisationseinheit der BAM: | 1 Analytische Chemie; Referenzmaterialien |
1 Analytische Chemie; Referenzmaterialien / 1.4 Prozessanalytik | |
DDC-Klassifikation: | Naturwissenschaften und Mathematik / Chemie / Analytische Chemie |
Freie Schlagwörter: | Data Analysis; Micro Reactor; Online NMR Spectroscopy; PANIC; Process Analytical Technology; Reaction Monitoring |
Themenfelder/Aktivitätsfelder der BAM: | Chemie und Prozesstechnik |
Chemie und Prozesstechnik / Chemische Charakterisierung und Spurenanalytik | |
Umwelt | |
Umwelt / Sensorik | |
Veranstaltung: | Practical Applicatiions of NMR in Industry Conference (PANIC) 2019 |
Veranstaltungsort: | Hilton Head Island, USA |
Beginndatum der Veranstaltung: | 04.03.2019 |
Enddatum der Veranstaltung: | 07.03.2019 |
Bemerkung: | Geburtsname von Bornemann-Pfeiffer, Martin: Bornemann, M. - Birth name of Bornemann-Pfeiffer, Martin: Bornemann, M. |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 06.03.2019 |
Referierte Publikation: | Nein |
Eingeladener Vortrag: | Nein |