Mathematical and statistical tools for online NMR spectroscopy in chemical processes
- Monitoring chemical reactions is the key to chemical process control. Today, mainly optical online methods are applied, which require excessive calibration effort. NMR spectroscopy has a high potential for direct loop process control while exhibiting short set-up times. Compact NMR instruments make NMR spectroscopy accessible in industrial and harsh environ¬ments for advanced process monitoring and control, as demonstrated within the European Union’s Horizon 2020 project CONSENS. We present a range of approaches for the automated spectra analysis moving from conventional multivariate statistical approach, (i.e., Partial Least Squares Regression) to physically motivated spectral models (i.e., Indirect Hard Modelling and Quantum Mechanical calculations). By using the benefits of traditional qNMR experiments data analysis models can meet the demands of the PAT community (Process Analytical Technology) regarding low calibration effort/calibration free methods, fast adaptions for newMonitoring chemical reactions is the key to chemical process control. Today, mainly optical online methods are applied, which require excessive calibration effort. NMR spectroscopy has a high potential for direct loop process control while exhibiting short set-up times. Compact NMR instruments make NMR spectroscopy accessible in industrial and harsh environ¬ments for advanced process monitoring and control, as demonstrated within the European Union’s Horizon 2020 project CONSENS. We present a range of approaches for the automated spectra analysis moving from conventional multivariate statistical approach, (i.e., Partial Least Squares Regression) to physically motivated spectral models (i.e., Indirect Hard Modelling and Quantum Mechanical calculations). By using the benefits of traditional qNMR experiments data analysis models can meet the demands of the PAT community (Process Analytical Technology) regarding low calibration effort/calibration free methods, fast adaptions for new reactants or derivatives and robust automation schemes.…
Autor*innen: | Simon KernORCiD, Svetlana Guhl, Klas MeyerORCiD, Lukas WanderORCiD, Andrea PaulORCiD, Wolfram Bremser, Michael MaiwaldORCiD |
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Dokumenttyp: | Beitrag zu einem Tagungsband |
Veröffentlichungsform: | Verlagsliteratur |
Sprache: | Englisch |
Titel des übergeordneten Werkes (Englisch): | Advanced Mathematical and Computational Tools in Metrology and Testing XI |
Jahr der Erstveröffentlichung: | 2018 |
Organisationseinheit der BAM: | 1 Analytische Chemie; Referenzmaterialien |
1 Analytische Chemie; Referenzmaterialien / 1.4 Prozessanalytik | |
Verlag: | World Scientific |
Verlagsort: | New Jersey |
Jahrgang/Band: | 89 |
Erste Seite: | 229 |
Letzte Seite: | 234 |
Freie Schlagwörter: | First Principles; Indirect Hard Modelling; Online NMR Spectroscopy; Partial Least Squares Regression; Process Control; Quantum Mechanics |
Themenfelder/Aktivitätsfelder der BAM: | Chemie und Prozesstechnik |
Chemie und Prozesstechnik / Chemische Charakterisierung und Spurenanalytik | |
Umwelt | |
Umwelt / Sensorik | |
Veranstaltung: | Advanced Mathematical and Computational Tools in Metrology and Testing conference |
Veranstaltungsort: | Glasgow, United Kingdom |
Beginndatum der Veranstaltung: | 29.08.2017 |
Enddatum der Veranstaltung: | 31.08.2017 |
ISBN: | 978-9-813-27429-7 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 06.10.2020 |
Referierte Publikation: | Ja |
Datum der Eintragung als referierte Publikation: | 06.10.2020 |