• Treffer 27 von 45
Zurück zur Trefferliste
Zitieren Sie bitte immer diese URN: urn:nbn:de:kobv:b43-432085

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 are calibration intensive. 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 environments for advanced process monitoring and control. Within the European Union’s Research Project CONSENS (Integrated CONtrol and SENsing, www.consens-spire.eu) by development and integration of a smart NMR module for process monitoring was designed and delivers online spectra of various reactions. The presented NMR module is provided in an explosion proof housing of 57 x 57 x 85 cm module size and involves a compact spectrometer together with an acquisition unit and a programmable logic controller for automated data preparation (phasing, baseline correction), and evaluation. For reaction monitoring and process control using NMR instrumentsMonitoring chemical reactions is the key to chemical process control. Today, mainly optical online methods are applied, which are calibration intensive. 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 environments for advanced process monitoring and control. Within the European Union’s Research Project CONSENS (Integrated CONtrol and SENsing, www.consens-spire.eu) by development and integration of a smart NMR module for process monitoring was designed and delivers online spectra of various reactions. The presented NMR module is provided in an explosion proof housing of 57 x 57 x 85 cm module size and involves a compact spectrometer together with an acquisition unit and a programmable logic controller for automated data preparation (phasing, baseline correction), and evaluation. For reaction monitoring and process control using NMR instruments after acquisition of the FID the data needs to be corrected in real-time for common effects using fast interfaces and automated methods. When it comes to NMR data evaluation under industrial process conditions, the shape of signals can change drastically due to nonlinear effects. Additionally, the multiplet structure becomes more dominant because of the comparably low-field strengths which results in overlapping of multiple signals. However, the structural and quantitative information is still present but needs to be extracted by applying predictive models. 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). 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.zeige mehrzeige weniger

Volltext Dateien herunterladen

Metadaten exportieren

Weitere Dienste

Teilen auf Twitter Suche bei Google Scholar
Metadaten
Autoren/innen:Simon KernORCiD
Koautoren/innen:Svetlana Guhl, Klas Meyer, Andrea Paul, Michael Maiwald
Dokumenttyp:Posterpräsentation
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2017
Organisationseinheit der BAM:1 Analytische Chemie; Referenzmaterialien
1 Analytische Chemie; Referenzmaterialien / 1.4 Prozessanalytik
Veröffentlichende Institution:Bundesanstalt für Materialforschung und -prüfung (BAM)
DDC-Klassifikation:Naturwissenschaften und Mathematik / Chemie / Analytische Chemie
Freie Schlagwörter:CONSENS; Direct loop control; Indirect hard modeling; Numerical methods; Online NMR spectroscopy; Process Monitoring; Process analytical technology; Process sensors; Spectral modeling
Themenfelder/Aktivitätsfelder der BAM:Analytical Sciences
Analytical Sciences / Sensorik
Veranstaltung:13. Dresdner Sensor Symposium
Veranstaltungsort:Dresden, Germany
Beginndatum der Veranstaltung:04.12.2017
Enddatum der Veranstaltung:06.12.2017
URN:urn:nbn:de:kobv:b43-432085
Verfügbarkeit des Volltexts:Volltext-PDF für die Öffentlichkeit verfügbar ("Open Access")
Lizenz (Deutsch):License LogoCreative Commons - Namensnennung-Nicht kommerziell-Keine Bearbeitung
Datum der Freischaltung:01.12.2017
Referierte Publikation:Nein
Schriftenreihen ohne Nummerierung:BAM Präsentationen