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    <title language="eng">Integrated and networked systems and processes – A perspective for digital transformation of our chemical and pharmaceutical production</title>
    <abstract language="eng">Chemical and pharmaceutical companies have to find new paths to survive successfully in a changing environment, while also finding more flexible ways of product and process development to bring their products to market more quickly – especially high-quality high-end products like fine chemicals or pharmaceuticals. The potential of digital technologies belongs to these.&#13;
A current approach uses flexible and modular chemical production units, which can produce different high-quality products using multi-purpose equipment with short downtimes between campaigns and reduce the time to market of new products. At the same time, we need to move towards knowledge-based production that takes into account all essential equipment, process and control data from plants and laboratories and makes valuable expertise available and transferable. The potential of data from production together with its contextual information is often not yet consistently used today for a comprehensive understanding of production. &#13;
By giving examples this paper outlines a possible more holistic approach to digitalisation and the use of machine-based methods in the production of specialty chemicals and pharmaceuticals through the introduction of integrated and networked systems and processes.</abstract>
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    <author>Michael Maiwald</author>
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      <value>Digital transformation</value>
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      <value>Autonomous chemistry</value>
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    <volume>78</volume>
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    <title language="eng">Landmark Publications in Analytical Atomic Spectrometry: Fundamentals and&#13;
Instrumentation Development</title>
    <abstract language="eng">The almost-two-centuries history of spectrochemical analysis has generated a body of literature so vast that it has become nearly intractable for experts, much less for those wishing to enter the field. Authoritative, focused reviews help to address this problem but become so granular that the overall directions of the field are lost. This broader perspective can be provided partially by general overviews but then the thinking, experimental details, theoretical underpinnings and instrumental innovations of the original work must be sacrificed. In the present compilation, this dilemma is overcome by assembling the most impactful publications in the area of analytical atomic spectrometry. Each entry was proposed by at least one current expert in the field and supported by a narrative that justifies its inclusion. The entries were then assembled into a coherent sequence and returned to contributors for a round-robin review.</abstract>
    <parentTitle language="eng">Applied spectroscopy</parentTitle>
    <identifier type="issn">1943-3530</identifier>
    <identifier type="doi">10.1177/00037028241263567</identifier>
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    <licence>Creative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International</licence>
    <author>George C.-Y. Chan</author>
    <author>Gary M. Hieftje</author>
    <author>Nicoló Omenetto</author>
    <author>Ove Axner</author>
    <author>Arne Bengtson</author>
    <author>Nicolas H. Bings</author>
    <author>Michael W. Blades</author>
    <author>Annemie Bogaerts</author>
    <author>Mikhail A. Bolshov</author>
    <author>José A.C. Broekaert</author>
    <author>WingTat Chan</author>
    <author>José M. Costa-Fernández</author>
    <author>Stanley R. Crouch</author>
    <author>Alessandro De Giacomo</author>
    <author>Alessandro D’Ulivo</author>
    <author>Carsten Engelhard</author>
    <author>Heinz Falk</author>
    <author>Paul B. Farnsworth</author>
    <author>Stefan Florek</author>
    <author>Gerardo Gamez</author>
    <author>Igor B. Gornushkin</author>
    <author>Detlef Günther</author>
    <author>David W. Hahn</author>
    <author>Wei Hang</author>
    <author>Volker Hoffmann</author>
    <author>Norbert Jakubowski</author>
    <author>Vassili Karanassios</author>
    <author>David W. Koppenaal</author>
    <author>R. Kenneth Marcus</author>
    <author>Reinhard Noll</author>
    <author>John W. Olesik</author>
    <author>Vincenzo Palleschi</author>
    <author>Ulrich Panne</author>
    <author>Jorge Pisonero</author>
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    <author>Martín Resano</author>
    <author>Richard E. Russo</author>
    <author>Alexander Scheeline</author>
    <author>Benjamin W. Smith</author>
    <author>Ralph E. Sturgeon</author>
    <author>José-Luis Todolí</author>
    <author>Elisabetta Tognoni</author>
    <author>Frank Vanhaecke</author>
    <author>Michael R. Webb</author>
    <author>James D. Winefordner</author>
    <author>Lu Yang</author>
    <author>Jin Yu</author>
    <author>Zhanxia Zhang</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Analytical atomic spectrometry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Instrumental analysis</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
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  <doc>
    <id>53244</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>251</pageFirst>
    <pageLast>256</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>414</volume>
    <type>article</type>
    <publisherName>Springer</publisherName>
    <publisherPlace>Berlin</publisherPlace>
    <creatingCorporation/>
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    <title language="eng">Determination of lithium in human serum by isotope dilution atomic absorption spectrometry</title>
    <abstract language="eng">The therapeutic dose of lithium (Li) compounds, which are widely used for the treatment of psychiatric and hematologic disorders, is close to its toxic level; therefore, drug monitoring protocols are mandatory. Herein, we propose a fast, simple, and low-cost analytical procedure for the traceable determination of Li concentration in human serum, based on the monitoring of the Li isotope dilution through the partially resolved isotope shift in its electronic transition around 670.80 nm using a commercially available high-resolution continuum source graphite furnace atomic absorption spectrometer. With this technique, serum samples only require acidic digestion before analysis. The procedure requires three measurements—an enriched 6Li spike, a mixture of a certified standard solution and spike, and a mixture of the sample and spike with a nominal 7Li/6Li ratio of 0.82. Lanthanum has been used as an internal spectral standard for wavelength correction. The spectra are described as the linear superposition of the contributions of the respective isotopes, each consisting of a spin-orbit doublet, which can be expressed as Gaussian components with constant spectral position and width and different relative intensity, reflecting the isotope ratio in the sample. Both the spectral constants and the correlation between isotope ratio and relative band intensity have been experimentally obtained using commercially available materials enriched with Li isotopes. The Li characteristic mass (mc) obtained corresponds to 0.6 pg. The procedure has been validated using five human serum certified reference materials. The results are metrologically comparable and compatible to the certified values. The measurement uncertainties are comparable to those obtained by the more complex and expensive technique, isotope dilution mass spectrometry.</abstract>
    <parentTitle language="eng">Analytical and bioanalytical chemistry</parentTitle>
    <identifier type="doi">10.1007/s00216-021-03636-6</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-532446</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">22.09.2021</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Alexander Winckelmann</author>
    <author>Dalia Morcillo Garcia-Morato</author>
    <author>Silke Richter</author>
    <author>Sebastian Recknagel</author>
    <author>Jens Riedel</author>
    <author>Jochen Vogl</author>
    <author>Ulrich Panne</author>
    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Human serum</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope dilution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomic absorption spectrometry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-resolution continuum source graphite furnace atomic absorption spectrometry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">P Präsident</collection>
    <collection role="institutes" number="">1 Analytische Chemie; Referenzmaterialien</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/53244/Winckelmann-et-al_Li-in-Serum-IDAAs_ABC_2022.pdf</file>
  </doc>
  <doc>
    <id>56498</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
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    <title language="eng">Applications of atomic absorption spectrometry for lithium isotope analysis</title>
    <abstract language="eng">An alternative method for lithium isotope analysis by using high-resolution atomic absorption spectrometry (HR-CS-AAS) is proposed herein. This method is based on monitoring the isotope shift of approximately 15 pm for the electronic transition 22P←22S at around the wavelength of 670.8 nm, which can be measured by state-of-the-art HR-CS-AAS. Isotope analysis can be used for (i) the traceable determination of Li concentration and (ii) isotope amount ratio analysis based on a combination of HR-CS-AAS and spectral data analysis by machine learning (ML). &#13;
In the first case, the Li spectra are described as the linear superposition of the contributions of the respective isotopes, each consisting of a spin-orbit doublet, which can be expressed as Gaussian components with constant spectral position and width and different relative intensity, reflecting the isotope ratio in the sample. Precision was further improved by using lanthanum as internal spectral standard. The procedure has been validated using human serum-certified reference materials. The results are metrologically comparable and compatible with the certified values. &#13;
In the second case, for isotope amount ratio analysis, a scalable tree boosting ML algorithm (XGBoost) was employed and calibrated using a set of samples with 6Li isotope amount fractions ranging from 0.06 to 0.99 mol mol−1. The training ML model was validated with certified reference materials. The procedure was applied to the isotope amount ratio determination of a set of stock chemicals and a BAM candidate reference material NMC111 (LiNi1/3Mn1/3Co1/3O2), a Li-battery cathode material. These determinations were compared with those obtained by MC-ICP-MS and found to be metrologically comparable and compatible. The residual bias was −1.8‰, and the precision obtained ranged from 1.9‰ to 6.2‰. This precision was sufficient to resolve naturally occurring variations. The NMC111 cathode candidate reference material was analyzed using high-resolution continuum source atomic absorption spectrometry with and without matrix purification to assess its suitability for technical applications. The results obtained were metrologically compatible with each other.</abstract>
    <enrichment key="eventName">Colloquium Spectroscopicum Internationale XLII (CSI XLII)</enrichment>
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    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>HR-CS-AAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Chemometrics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomic spectrometry</value>
    </subject>
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    <id>53028</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>10022</pageFirst>
    <pageLast>10030</pageLast>
    <pageNumber/>
    <edition/>
    <issue>29</issue>
    <volume>93</volume>
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    <publisherName>American Chemical Society</publisherName>
    <publisherPlace>Washington, DC, USA</publisherPlace>
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    <title language="eng">High-Resolution Atomic Absorption Spectrometry Combined With Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium</title>
    <abstract language="eng">An alternative method for lithium isotope amount ratio analysis based on a combination of high-resolution atomic absorption spectrometry and spectral data analysis by machine learning (ML) is proposed herein. It is based on the well-known isotope shift of approximately 15 pm for the electronic transition 22P←22S at around the wavelength of 670.8 nm, which can be measured by the state-of-the-art high-resolution continuum source graphite furnace atomic absorption spectrometry. For isotope amount ratio analysis, a scalable tree boosting ML algorithm (XGBoost) was employed and calibrated using a set of samples with 6Li isotope amount fractions, ranging from 0.06 to 0.99 mol mol–1, previously determined by a multicollector inductively coupled plasma mass spectrometer (MC-ICP-MS). The calibration ML model was validated with two certified reference materials (LSVEC and IRMM-016). The procedure was applied toward the isotope amount ratio determination of a set of stock chemicals (Li2CO3, LiNO3, LiCl, and LiOH) and a BAM candidate reference material NMC111 (LiNi1/3Mn1/3Co1/3O2), a Li-battery cathode material. The results of these determinations were compared with those obtained by MC-ICP-MS and found to be metrologically comparable and compatible. The residual bias was −1.8‰, and the precision obtained ranged from 1.9 to 6.2‰. This precision was sufficient to resolve naturally occurring variations, as demonstrated for samples ranging from approximately −3 to +15‰. To assess its suitability to technical applications, the NMC111 cathode candidate reference material was analyzed using high-resolution continuum source atomic absorption spectrometry with and without matrix purification. The results obtained were metrologically compatible with each other.</abstract>
    <parentTitle language="eng">Analytical Chemistry</parentTitle>
    <identifier type="issn">1520-6882</identifier>
    <identifier type="doi">10.1021/acs.analchem.1c00206</identifier>
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    <enrichment key="date_peer_review">28.07.2021</enrichment>
    <author>Alexander Winckelmann</author>
    <author>S. Nowak</author>
    <author>Silke Richter</author>
    <author>Sebastian Recknagel</author>
    <author>Jens Riedel</author>
    <author>Jochen Vogl</author>
    <author>Ulrich Panne</author>
    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
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      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning</value>
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    <subject>
      <language>eng</language>
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      <value>Algorithms</value>
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      <value>Reference material</value>
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    <subject>
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      <value>AAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomic Absorption Spectrometry</value>
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    <title language="eng">Atomic absorption spectrometry with machine learning as a tool for lithium isotope analysis</title>
    <abstract language="eng">The general interest in the implementation of renewable energies, particularly in the development of lithium-ion batteries, makes lithium a key element to be analyzed. We are working to develop this tool to determine if the isotopic effect of lithium has an impact on battery aging.</abstract>
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    <enrichment key="eventPlace">Berlin, Germany</enrichment>
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    <author>Dalia Morcillo</author>
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    <subject>
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    <title language="eng">Lithium isotope analysis combining atomic absorption spectroscopy and machine learning</title>
    <abstract language="eng">In this poster for the SCIX Conference, we apply an analytical procedure based on the monitoring of the lithium isotope through the partially resolved isotope shift in the electronic transition 22P&lt;-22S around wavelength 670.80 nm using high-resolution continuum source atomic absorption spectrometer (HR-CS-AAS) in combination with machine learning (ML) for the determination of Li Isotope ratio analysis.</abstract>
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    <author>Dalia Morcillo</author>
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