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qNMR provides the most universally applicable form of direct concentration or purity determination without need for reference materials of impurities or the calculation of response factors but only exhibiting suitable NMR properties. The workshop presents basic terms of statistics and uncertainty analysis, which are the basis for qNMR spectroscopy and data analysis such as, e.g., standard deviations, linear regression, significance tests, etc. and gives typical examples of applications in qNMR spectroscopy.
Die ehemals wegen komplexer Technik und vergleichsweise hohen Wartungskosten beim Anwender ungeliebte Prozessanalysentechnik (PAT) erfährt sich mittlerweile immer mehr als etablierender Bereich mit einem großen Zuwachs und Dynamik. Die Prozesskontrolle und -steuerung über physikalische Kenngrößen wie Druck und Temperatur lässt eine weitere Optimierung der Anlagen kaum mehr zu. Nur mittels stoffspezifischer Analysen lassen sich Rohstoffschwankungen, Ausbeuten und Energieeinsatz konsequent optimieren.
Der systematische Einsatz der Prozessanalysentechnik verändert Prozesse und Produktionsumgebungen und hat damit die Chance, Kernstück dezentral automatisierter Produktionseinheiten zu werden. Ein neuer Arbeitskreis der NAMUR AK 3.7 „Smarte Sensorik, Aktorik und Kommunikation“ wird diesem verstärkt Rechnung tragen. Es werden reale Anwendungsbeispiele aufgezeigt, die eine schnelle Amortisation von PAT im Prozess untermauern.
The departure from the current automation landscape to next generation automation concepts for the process industry has already begun. Smart functions of sensors simplify their use and enable plug-and-play integration, even though they may appear to be more complex at first sight. Monitoring specific information (i.e., “chemical” such as physico-chemical properties, chemical reactions, etc.) is the key to “chemical” process control.
The talk introduces a smart online NMR sensor module provided in an explosion proof housing as example. This sensor was developed for an intensified industrial process (pharmaceutical lithiation reaction step) funded by the EU’s Horizon 2020 research and innovation programme (www.consens-spire.eu). Due to NMR spectroscopy as an “absolute analytical comparison method”, independent of the matrix, it runs with extremely short set-up times in combination with “modular” spectral models. Such models can simply be built upon pure component NMR spectra within a few hours (i.e., assignment of the NMR signals to the components) instead of tedious calibrations runs.
The talk also generally covers current aspects of high-field and low-field online NMR spectroscopy for reaction monitoring and process control giving also an overview on direct dissolution studies of API cocrystals.
What is the future of Analytical Sciences? The talk starts with a definition, comparing the current view with that from 1968. How do wie set trends? How do we get Analytics inside? Some examples of "Big Science" are given and discussed in relation to a definition of AS. How does AS face the current Grand Challenges?
As exaples for something significant, several exaples are presented, such as Climate Change of Hydrogen Storage. Another important trand are eScience and automation concepts for AS, which are highlighted.
But (Analytical) Science has to be politcal in our times to face Fake News and to breake barriers!
The departure from the current automation landscape to next generation automation concepts for the process industry has already begun. Smart functions of sensors simplify their use and enable plug-and-play integration, even though they may appear to be more complex at first sight. Monitoring specific information (i.e., “chemical” such as physico-chemical properties, chemical reactions, etc.) is the key to “chemical” process control.
The talk introduces a smart online NMR sensor module provided in an explosion proof housing as example. This sensor was developed for an intensified industrial process (pharmaceutical lithiation reaction step) funded by the EU’s Horizon 2020 research and innovation programme (www.consens-spire.eu). Due to NMR spectroscopy as an “absolute analytical comparison method”, independent of the matrix, it runs with extremely short set-up times in combination with “modular” spectral models. Such models can simply be built upon pure component NMR spectra within a few hours (i.e., assignment of the NMR signals to the components) instead of tedious calibrations runs.
The talk also generally covers current aspects of high-field and low-field online NMR spectroscopy for reaction monitoring and process control and gives also an overview on direct dissolution studies of API cocrystals.
Um in einem veränderten Umfeld erfolgreich bestehen zu können, müssen Chemieunternehmen neue Pfade beschreiten. Dazu gehört insbesondere das Potential digitaler Technologien. Die volle Integration und intelligente Vernetzung von Systemen und Prozessen kommt zögerlich voran.
Dieser Vortrag ist ein Loblied auf die Feldebene. Er möchte dazu ermutigen, die Digitalisierung der Prozessindustrie auf Basis smarter Sensorik, Aktorik und Kommunikation ganzheitlicher zu denken und informiert über aktuelle technische Perspektiven, wie das „Ein-Netzwerk-Paradigma“, Ad-hoc-Vernetzungen, Edge-Computing, FPGAs, virtuelle Maschinen oder Blockchain. Diese geben smarter Sensorik, Aktorik und Kommunikation eine völlig neue Perspektive.
qNMR provides the most universally applicable form of direct concentration or purity determination without need for reference materials of impurities or the calculation of response factors but only exhibiting suitable NMR properties.
The workshop presents basic terms of statistics and uncertainty analysis, which are the basis for qNMR spectroscopy and data analysis such as, e.g., standard deviations, linear regression, significance tests, etc. and gives typical examples of applications in qNMR spectroscopy.
Produzieren Sie schon oder kalibrieren Sie noch? – Online-NMR-Spektrometer als Smarte Feldgeräte
(2018)
Der Übergang von der aktuellen Automatisierungslandschaft zur nächsten Generation von Automatisierungskonzepten für die Prozessindustrie hat bereits begonnen. Intelligente Funktionen der Sensoren vereinfachen ihre Anwendung und ermöglichen eine Plug-and-Play-Integration, auch wenn sie auf den ersten Blick komplexer erscheinen mögen. Dies ist die Basis für die Digitalisierung der Prozessindustrie und hilft uns, komplexere Prozesse schneller umzusetzen.
Der Vortrag fasst die derzeit diskutierten allgemeinen Anforderungen an „Smarte Feldgeräte“ zusammen und diskutiert dieses am Beispiel eines smarten Online-NMR-Sensors. NMR-Spektroskopie bietet sich durch den Vorteil der direkten Vergleichsmethode (ohne Kalibrierung) für die Prozess-Steuerung an und verringert somit die Rüstzeiten. Zudem basiert der Sensor auf physikalisch motivierten Modellen (Indirect Hard Modeling, IHM), die sich modular kombinieren lassen. Die Methoden wurden anhand eines vorgegebenen pharmazeutischen Reaktionsschrittes im Rahmen des „Horizon 2020“-Projekts CONSENS der Europäischen Union demonstriert und validiert.
Zuletzt werden Anforderungen an die Weiterentwicklung der Datenauswertemethoden diskutiert, um letztlich die semantische Information aus den Messdaten herauszulesen oder das in der Industrie 4.0 geforderte „durchgehende Engineering“ für die Automatisierungskomponenten zu ermöglichen.
Due to NMR spectroscopy as an “absolute analytical comparison method”, independent of the matrix, it runs with extremely short set-up times in combination with “modular” spectral models. Such models can simply be built upon pure component NMR spectra within a few hours (i.e., assignment of the NMR signals to the components) instead of tedious 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 departure from the current automation landscape to next generation automation concepts for the process industry has already begun. Smart functions of sensors simplify their use and enable plug-and-play integration, even though they may appear to be more complex at first sight. Monitoring specific information (i.e., “chemical” such as physico-chemical properties, chemical reactions, etc.) is the key to “chemical” process control. Here we introduce our smart online NMR sensor module provided in an explosion proof housing as example.Based on concentration measurements of reagents and products by the NMR analyzer a continuous production and direct loop process control were successfully realized for several validation runs in a modular industrial pilot plant and compared to conventional analytical methods (HPLC, near infrared spectroscopy). The NMR analyser was developed for an intensified industrial process funded by the EU’s Horizon 2020 research and innovation programme.
The departure from the current automation landscape to next generation automation concepts for the process industry has already begun. Smart functions of sensors simplify their use and enable plug-and-play integration, even though they may appear to be more complex at first sight. Monitoring specific information (i.e., “chemical” such as physico-chemical properties, chemical reactions, etc.) is the key to “chemical” process control. Here we introduce our smart online NMR sensor module provided in an explosion proof housing as example.
Due to NMR spectroscopy as an “absolute analytical comparison method”, independent of the matrix, it runs with extremely short set-up times in combination with “modular” spectral models. Such models can simply be built upon pure component NMR spectra within a few hours (i.e., assignment of the NMR signals to the components) instead of tedious 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).
Based on concentration measurements of reagents and products by the NMR analyzer a continuous production and direct loop process control were successfully realized for several validation runs in a modular industrial pilot plant and compared to conventional analytical methods (HPLC, near infrared spectroscopy). The NMR analyser was developed for an intensified industrial process funded by the EU’s Horizon 2020 research and innovation programme (“Integrated CONtrol and SENsing”, www.consens-spire.eu).