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  <doc>
    <id>48063</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Raw data of pilot plant runs for CONSENS project (Case study 1)</title>
    <abstract language="eng">In case study one of the CONSENS project, two aromatic substances were coupled by a lithiation reaction, which is a prominent example in pharmaceutical industry. The two aromatic reactants (Aniline and o-FNB) were mixed with Lithium-base (LiHMDS) in a continuous modular plant to produce the desired product (Li-NDPA) and a salt (LiF). The salt precipitates which leads to the formation of particles. The feed streams were subject to variation to drive the plant to its optimum. &#13;
&#13;
The uploaded data comprises the results from four days during continuous plant operation time. Each day is denoted from day 1-4 and represents the dates 2017-09-26, 2017-09-28, 2017-10-10, 2017-10-17.&#13;
&#13;
In the following the contents of the files are explained.</abstract>
    <identifier type="doi">10.5281/zenodo.1438233</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-480623</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Simon Kern</author>
    <author>Lukas Wander</author>
    <author>Klas Meyer</author>
    <author>Svetlana Guhl</author>
    <author>A. R. Gottu Mukkula</author>
    <author>M. Holtkamp</author>
    <author>M. Salge</author>
    <author>C. Fleischer</author>
    <author>N. Weber</author>
    <author>S. Engell</author>
    <author>Andrea Paul</author>
    <author>R. King</author>
    <author>Michael Maiwald</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Process Analytical Technology</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Multivariate Data Analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nuclear Magnetic Resonance</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Near Infrared Spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Continuous Manufacturing</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CONSENS</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
  </doc>
  <doc>
    <id>47715</id>
    <completedYear/>
    <publishedYear>2019</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>poster</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Flexible Automation with compact NMR instruments</title>
    <abstract language="eng">Modular plants using intensified continuous processes represent an appealing concept to produce pharmaceuticals. It can improve quality, safety, sustainability, and profitability compared to batch processes, and it enables plug-and-produce reconfiguration for fast product changes. To facilitate this flexibility by real-time quality control, we developed a solution that can be adapted quickly to new processes and includes a compact Nuclear Magnetic Resonance (NMR) spectrometer for online quality monitoring as well as a new model-based control approach. The NMR sensor is a benchtop device enhanced to the requirements of automated chemical production including ro-bust evaluation of sensor data. &#13;
Here, we present alternatives for the quantitative determination of the analytes using modular, physically motivated models. These models can be adapted to new substances solely by the use of their corresponding pure component spectra, which can either be derived from experimental spectra as well as from quantum mechanical models or NMR predictors. Modular means that spec-tral models can simply be exchanged together with alternate reagents and products. Beyond that, we comprehensively calibrated an NIR spectrometer based on online NMR process data for the first time within an industrial plant. The integrated solution was developed for a metal organic reac-tion running on a commercial-scale modular pilot plant and it was tested under industrial conditions.</abstract>
    <enrichment key="eventName">7th Annual PANIC Conference</enrichment>
    <enrichment key="eventPlace">Hilton Head Island, South Carolina, USA</enrichment>
    <enrichment key="eventStart">03.03.2019</enrichment>
    <enrichment key="eventEnd">07.03.2019</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Simon Kern</author>
    <author>Lukas Wander</author>
    <author>Klas Meyer</author>
    <author>Svetlana Guhl</author>
    <author>A. R. Gottu Mukkula</author>
    <author>M. Holtkamp</author>
    <author>M. Salge</author>
    <author>C. Fleischer</author>
    <author>N. Weber</author>
    <author>R. King</author>
    <author>S. Engell</author>
    <author>Andrea Paul</author>
    <author>M. Pereira Remelhe</author>
    <author>Michael Maiwald</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Online NMR Spectroscopy</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>48062</id>
    <completedYear/>
    <publishedYear>2019</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>3037</pageFirst>
    <pageLast>3046</pageLast>
    <pageNumber/>
    <edition/>
    <issue>14</issue>
    <volume>411</volume>
    <type>article</type>
    <publisherName>Springer Nature</publisherName>
    <publisherPlace>Heidelberg</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Flexible automation with compact NMR spectroscopy for continuous production of pharmaceuticals</title>
    <abstract language="eng">Modular plants using intensified continuous processes represent an appealing concept for the production of pharmaceuticals. It can improve quality, safety, sustainability, and profitability compared to batch processes; besides, it enables plug-and-produce reconfiguration for fast product changes. To facilitate this flexibility by real-time quality control, we developed a solution that can be adapted quickly to new processes and is based on a compact nuclear magnetic resonance (NMR) spectrometer. The NMR sensor is a benchtop device enhanced to the requirements of automated chemical production including robust evaluation of sensor data. Beyond monitoring the product quality, online NMR data was used in a new iterative optimization approach to maximize the plant profit and served as a reliable reference for the calibration of a near-infrared (NIR) spectrometer. The overall approach&#13;
was demonstrated on a commercial-scale pilot plant using a metal-organic reaction with pharmaceutical relevance.</abstract>
    <parentTitle language="eng">Analytical and Bioanalytical Chemistry</parentTitle>
    <identifier type="doi">10.1007/s00216-019-01752-y</identifier>
    <identifier type="issn">1618-2642</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-480623</identifier>
    <identifier type="issn">1618-2650</identifier>
    <enrichment key="date_peer_review">27.05.2019</enrichment>
    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-480630</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Simon Kern</author>
    <author>Lukas Wander</author>
    <author>Klas Meyer</author>
    <author>Svetlana Guhl</author>
    <author>A. R. Gottu Mukkula</author>
    <author>M. Holtkamp</author>
    <author>M. Salge</author>
    <author>C. Fleischer</author>
    <author>N. Weber</author>
    <author>S. Engell</author>
    <author>Andrea Paul</author>
    <author>M. Pereira Remelhe</author>
    <author>Michael Maiwald</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NMR Spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NIR Spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Real-time process monitoring</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Real-time quality control</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Continuous processes</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CONSENS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data Fusion</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/48062/ABC_411_2019_3037-3046_Kern.pdf</file>
  </doc>
</export-example>
