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    <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>
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    <belongsToBibliography>1</belongsToBibliography>
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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>
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    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/53244/Winckelmann-et-al_Li-in-Serum-IDAAs_ABC_2022.pdf</file>
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  <doc>
    <id>56498</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageLast/>
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    <type>lecture</type>
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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>
    <enrichment key="eventPlace">Gijón, Spain</enrichment>
    <enrichment key="eventStart">30.05.2022</enrichment>
    <enrichment key="eventEnd">03.06.2022</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="InvitedTalks">1</enrichment>
    <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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    <collection role="institutes" number="">P Präsident</collection>
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  </doc>
  <doc>
    <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>
    <type>article</type>
    <publisherName>American Chemical Society</publisherName>
    <publisherPlace>Washington, DC, USA</publisherPlace>
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    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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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>
    <enrichment key="opus.source">publish</enrichment>
    <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>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Algorithms</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Reference material</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>AAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomic Absorption Spectrometry</value>
    </subject>
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    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
  </doc>
  <doc>
    <id>53693</id>
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    <publishedYear>2021</publishedYear>
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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>
    <enrichment key="eventName">SALSA Konferenz</enrichment>
    <enrichment key="eventPlace">Berlin, Germany</enrichment>
    <enrichment key="eventStart">16.09.2021</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Dalia Morcillo</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomic absorption spectrometry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Battery</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope</value>
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  <doc>
    <id>52121</id>
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    <publishedYear>2021</publishedYear>
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    <language>eng</language>
    <pageFirst>122162</pageFirst>
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    <edition/>
    <issue/>
    <volume>227</volume>
    <type>article</type>
    <publisherName>Elsevier B.V.</publisherName>
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    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Exploring quantitative cellular biomaging and assessment of CdSe/ZnS quantum dots cellular uptake in single cells, using ns-LA-ICP-SFMS</title>
    <abstract language="eng">High spatially resolved quantitative bioimaging of CdSe/ZnS Quantum Dots uptake in two kinds of cells is investigated combining laser ablation inductively coupled plasma mass spectrometry and the spatially resolved analysis of dried pL-droplets from a solution with a known concentration of Quantum Dots. Single cells and dried pL-droplets are morphologically characterized by Atomic Force Microscopy. A number concentration of CdSe/ZnS QDs between 3.5 104 and 48 104 is estimated to be uptaken by several selected single cells, after being incubated in the presence of a QDs suspension added to a standard cell culture medium. Mono-elemental bioimaging at subcellular resolution seems to show a higher number concentration of the CdSe/ZnS QDs in the cytosol around the cell nucleus.</abstract>
    <parentTitle language="eng">Talanta</parentTitle>
    <identifier type="doi">10.1016/j.talanta.2021.122162</identifier>
    <identifier type="issn">0039-9140</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">24.03.2021</enrichment>
    <author>J. Pisonero</author>
    <author>Heike Traub</author>
    <author>Brunero Cappella</author>
    <author>C. Álvarez-Llamas</author>
    <author>A. Méndez</author>
    <author>Silke Richter</author>
    <author>J. Ruiz Encinar</author>
    <author>J. M. Costa-Fernandez</author>
    <author>N. Bordel</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>LA-ICP-SFMS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Fast single pulse response</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Quantitative bioimaging</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cellular uptake</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>HT22</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>HeLa</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Single cell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>pL-droplets</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CdSe/ZnS quantum Dots</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>AFM</value>
    </subject>
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    <publishedYear>2021</publishedYear>
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    <language>eng</language>
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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>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium isotope</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-resolution continuum source atomic absorption spectrometer</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning</value>
    </subject>
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    <completedYear/>
    <publishedYear>2022</publishedYear>
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    <title language="eng">The use of reference materials to improve the calibration strategy in glow discharge optical emission spectroscopy with machine learning</title>
    <abstract language="eng">Glow discharge optical emission spectroscopy (GD-OES) is a technique for the analysis of solids such as metals, semiconductors, and ceramics. A low-pressure glow discharge plasma is applied in this system, which ‘sputters’ and promotes the sample atoms to a higher energy state. When the atoms return to their ground state, they emit light with characteristic wavelengths, which a spectrometer can detect. Thus, GD-OES combines the advantages of ICP-OES with solid sampling techniques, which enables it to determine the bulk elemental composition and depth profiles. However, direct solid sampling methods such as glow-discharge spectroscopy require reference materials for calibration due to the strong matrix effect.&#13;
Reference materials are essential when the accuracy and reliability of measurement results need to be guaranteed to generate confidence in the analysis. These materials are frequently used to determine measurement uncertainty, validate methods, suitability testing, and quality assurance. In addition, they guarantee that measurement results can be compared to recognized reference values. Unfortunately, the availability of certified reference materials suited to calibrate all elements in different matrix materials is limited. Therefore various calibration strategies and the preparation of traceable matrix-matched calibration standards will be discussed.&#13;
Machine learning is an essential component of the growing field of data science. Through statistical methods, algorithms are trained to make classifications or predictions, uncovering key insights within data mining projects. Therefore, it was tried in our work to combine GD-OES with machine learning strategies to establish a new and robust calibration model, which can be used to identify the elemental composition and concentration of metals from a single spectrum. For this purpose, copper reference materials from different manufacturers, which contain various impurity elements, were investigated using GD-OES. The obtained spectra information are evaluated with different algorithms (e.g., gradient boosting and artificial neural networks), and the results are compared and discussed in detail.</abstract>
    <enrichment key="eventName">Winter Conference on Plasma Chemistry 2022</enrichment>
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    <author>Carlos Enrique Abad Andrade</author>
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    <subject>
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      <value>Machine learning</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Reference materials</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Calibration</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cooper</value>
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    <title language="eng">What does GD-OES reveal about the aging and manufacturing processes of lithium-ion batteries?</title>
    <abstract language="eng">Glow-Discharge Optical Emission Spectroscopy (GD-OES), a powerful analytical technique, sheds light on the two critical aspects of lithium-ion batteries (LIBs): manufacturing and aging 1, 2. We optimized cell production in manufacturing by adjusting parameters, including cathode doping, electrolyte concentration, and pressing force. GD-OES provided in-depth elemental composition and homogeneity analysis, which is crucial for identifying optimal manufacturing conditions. These findings were validated by electrochemical impedance spectroscopy, confirming the quality of the manufactured batteries.&#13;
Shifting the focus to aging, we use GD-OES for fluorine depth profiling, a key element in understanding polymer and electrolyte degradation. However, fluorine presents analytical challenges. We addressed this by substituting argon with a neon:argon mixture, which significantly enhanced fluorine detection sensitivity. This advancement not only improves accuracy but also holds the potential to guide sustainable and cost-efficient manufacturing strategies.&#13;
Through its versatility, GD-OES has proven to be a powerful tool for not only optimizing LIB manufacturing processes but also gaining deeper insights into their aging mechanisms. This research extends beyond academic interest, offering tangible benefits for the industry by translating into improved battery quality, extended lifespan, and overall performance.</abstract>
    <enrichment key="eventName">The 6th International Glow Discharge Spectroscopy Symposium</enrichment>
    <enrichment key="eventPlace">Liverpool, United Kingdom</enrichment>
    <enrichment key="eventStart">21.04.2024</enrichment>
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    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>GD-OES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Depth profiles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Battery</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Fluorine</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Aging</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Manufacturing</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Glow-discharge</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
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  <doc>
    <id>57383</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>106681</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>205</volume>
    <type>article</type>
    <publisherName>Elsevier B.V.</publisherName>
    <publisherPlace>Amsterdam, Netherlands</publisherPlace>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Investigation of aluminum current collector degradation in lithium-ion batteries using glow discharge optical emission spectrometry</title>
    <abstract language="eng">In this work, we employed glow discharge optical emission spectrometry (GD-OES) depth profiling as a fast and semi-quantitative method to investigate the aluminum (Al) current collector degradation in commercial lithium cobalt oxide (LCO) pouch cells with no Al2O3 pretreatment. After battery aging, a heterogeneous deposit was found on the surface of the cathode. Gray hotspot areas within an extensive pale white region were formed. Consistent with energy dispersive X-ray (EDX) analysis of micro-cross sections milled via targeted focused ion beam (FIB), an Al-containing layer of approximately 3 µm can be observed using GD-OES. We attribute one main cause of this layer is the degradation of the Al current collector. The nonuniform growth of this layer was investigated by performing GD-OES depth profiling at different in-plane positions. We found that the gray area has a higher mass concentration of Al, probably in metallic form, whereas the white area was probably covered more homogeneously with Al2O3, resulting from the inhomogeneous distribution of the pitting positions on the current collector. Compared to FIB-EDX, GD-OES enables a faster and more convenient depth profile analysis, which allows the more productive characterization of lithium-ion batteries (LIBs), and consequently benefits the development of preferable battery materials.</abstract>
    <parentTitle language="eng">Spectrochimica Acta Part B: Atomic Spectroscopy</parentTitle>
    <identifier type="doi">10.1016/j.sab.2023.106681</identifier>
    <identifier type="issn">0584-8547</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">11.09.2023</enrichment>
    <author>Zengchao You</author>
    <author>V. Hoffmann</author>
    <author>Dalia Morcillo</author>
    <author>Leonardo Agudo Jácome</author>
    <author>Robert Leonhardt</author>
    <author>Alexander Winckelmann</author>
    <author>Silke Richter</author>
    <author>Sebastian Recknagel</author>
    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>GD-OES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>depth profiles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Li-ion battery</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>battery aging mechanism</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>current collector corrosion</value>
    </subject>
    <collection role="institutes" number="">1 Analytische Chemie; Referenzmaterialien</collection>
    <collection role="institutes" number="">1.6 Anorganische Referenzmaterialien und Gasanalytik</collection>
    <collection role="institutes" number="">3 Gefahrgutumschließungen; Energiespeicher</collection>
    <collection role="institutes" number="">3.1 Sicherheit von Gefahrgutverpackungen und Batterien</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.1 Mikrostruktur Design und Degradation</collection>
    <collection role="institutes" number="">S Qualitätsinfrastruktur</collection>
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  </doc>
  <doc>
    <id>64878</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <title language="eng">Improvement of manufacturing processes of Li-ion batteries by Glow Discharge Optical Emission Spectroscopy</title>
    <abstract language="eng">Manufacturing lithium-ion coin cells (LIBs) for scientific research demands reproducibility, precision, and thorough metrology to ensure consistent quality and performance. Glow-discharge optical emission spectroscopy (GD-OES) emerges as a crucial analytical technique in this context, providing detailed insights into elemental composition and material homogeneity [1,2].&#13;
This study focuses on using GD-OES to optimize and standardize the manufacturing processes of LIBs, emphasizing metrology and traceability to develop reproducible and high-quality batteries for research purposes.&#13;
We refined cell production by adjusting key parameters such as cathode doping, electrolyte concentration, and calendar pressing. GD-OES facilitated depth analysis of elemental composition and distribution, which is essential for identifying and maintaining optimal manufacturing conditions. Validation was achieved through electrochemical impedance spectroscopy (EIS), ensuring the quality and consistency of the manufactured batteries.&#13;
GD-OES analysis revealed critical insights into elemental uniformity and impurities, guiding adjustments significantly improving cell performance and reproducibility. The method proved fast and effective in detecting and correcting variations in the manufacturing process, leading to enhanced battery quality. To understand the aging mechanisms, GD-OES was employed for fluorine depth profiling, which is crucial for studying polymer and electrolyte degradation. We significantly enhanced fluorine detection sensitivity by substituting the argon plasma with a neon/argon mixture, providing a more accurate aging analysis.&#13;
By demonstrating the versatility and efficacy of GD-OES in optimizing LIB manufacturing processes and gaining deeper insights into aging mechanisms, this research has significant practical implications. It not only advances lab research but also offers tangible industrial benefits, including improved battery quality, extended lifespan, and enhanced performance. By ensuring metrology and traceability, GD-OES contributes to developing a robust method for the reproducible manufacturing of Li-ion coin cells, boosting innovation and sustainability in battery technology.</abstract>
    <enrichment key="eventName">SciX 2025</enrichment>
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    <author>Carlos Enrique Abad Andrade</author>
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      <value>GD-OES</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Battery analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Depth profile</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium-ion battery</value>
    </subject>
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  <doc>
    <id>64377</id>
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    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>11</pageLast>
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    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
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    <title language="eng">Exploring Age-Induced Lithium Isotope Fractionation in Lithium-Ion Batteries using Microwave-Induced Cold Nitrogen Plasma Mass Spectrometry</title>
    <abstract language="eng">This study explores Microwave-Inductively Coupled Atmospheric-pressure Plasma Mass Spectrometry (MICAP-MS) as a cost-effective alternative to Multi-Collector Inductively Coupled Plasma Mass Spectrometry (MC-ICP-MS) for analyzing lithium isotopic composition in lithium-ion batteries (LIBs). We investigate the performance of MICAP-MS in measuring Li isotope ratios in new and aged commercial lithium cobalt oxide (LCO) batteries. Our results show that MICAP-MS, operating under cold plasma conditions at 800 W with an 8 mm torch position, achieves results metrologically compatible with MC-ICP-MS, with a precision ranging from 0.6‰ to 3.4‰ for δ7Li values. MICAP-MS benefits from a dielectric resonator for uniform plasma, better ion velocity control, and higher energy efficiency. Optimal settings were identified with dwell times of 10 ms for 6Li and 1 ms for 7Li. The study of LIBs revealed that 6Li migrates towards the anode over multiple charge–discharge cycles, causing 7Li to accumulate in the cathode, a fractionation effect that becomes more pronounced with prolonged cycling. MICAP-MS provides a cost-effective, precise alternative to MC-ICP-MS, with lower operational costs and enhanced portability, advancing the study of isotopic fractionation and aging in lithium-ion batteries.</abstract>
    <parentTitle language="eng">Journal of Analytical Atomic Spectrometry</parentTitle>
    <identifier type="issn">0267-9477</identifier>
    <identifier type="doi">10.1039/d4ja00324a</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-643777</identifier>
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    <enrichment key="date_peer_review">27.10.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Dalia Morcillo</author>
    <author>Alexander Winckelmann</author>
    <author>Marcus Oelze</author>
    <author>Robert Leonhardt</author>
    <author>Anita Schmidt</author>
    <author>Silke Richter</author>
    <author>Sebastian Recknagel</author>
    <author>Jochen Vogl</author>
    <author>Ulrich Panne</author>
    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MICAP-MS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Battery aging</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium isotopes</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nitrogen plasma</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope fractionation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>lithium cobalt oxide</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>LCO</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="621">Angewandte Physik</collection>
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  <doc>
    <id>64879</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
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    <language>eng</language>
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    <title language="eng">Tracking Lithium-Ion Battery Ageing via Lithium Isotope Fractionation</title>
    <abstract language="eng">Lithium-ion batteries power portable devices, electric vehicles, and stationary power grids, yet hidden aging reactions still shorten their service life and raise concerns about cost and safety. An analytical proxy is needed to report these reactions and accelerate product development, quality control, and recycling. Here, we demonstrate that subtle shifts in the natural 7Li/6Li ratio accurately record the two decisive stages of cell aging, solid-electrolyte interphase (SEI) formation and field-driven aging, which can be detected using multi-collector ICP-MS.&#13;
Because Li is easily stripped from digested electrodes or electrolyte in a one-step cation-exchange column, high-purity solutions reach the spectrometer in minutes. A streamlined MC-ICP-MS run yields a δ7LiLSVEC precision of 0.4 ‰, enabling dozens of battery fractions to be analyzed per day.&#13;
Applying the workflow to LiCoO2 coin cells as models, sampled from pristine to 700 cycles, reveals a clear isotopic narrative. During the first ≈45 cycles, 7Li leaves the LiCoO2 lattice, dissolves into the electrolyte, and is locked in the SEI on graphite, driving cathode δ7Li from +8 to –10 ‰ and raising the anode to +13 ‰ while capacity drops by 10 %. After the interphase matures, the electric field takes over: the lighter 6Li migrates faster to the anode, 7Li accumulates in the contracting Li1-xCoO2 lattice, and the bulk separation factor rises to α≈1.045 by 700 cycles. The δ7Li curve flattens roughly 70 cycles before capacity falls to 80%, providing an early warning of end-of-life. Isotopic gradients scale linearly with impedance growth, SEI thickness, and crack density confirmed by LA-ICP-MS mapping, FIB-SEM, XANES, and EXAFS.&#13;
Although each data point requires one cell, lithium-isotope fractionation provides direct, element-specific, and structural fatigue insight unavailable from non-destructive tests. The straightforward chemistry and fast MC-ICP-MS routine make the approach practical for targeted aging studies, additive screening, and forensic autopsies, complementing high-throughput electrochemical methods and supporting the design of longer-lived batteries.</abstract>
    <enrichment key="eventName">SciX 2025</enrichment>
    <enrichment key="eventPlace">Covington, KY, USA</enrichment>
    <enrichment key="eventStart">05.10.2025</enrichment>
    <enrichment key="eventEnd">10.10.2025</enrichment>
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    <author>Carlos Enrique Abad Andrade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MC-ICP-MS</value>
    </subject>
    <subject>
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      <type>uncontrolled</type>
      <value>MICAP-MS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotope fractionation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Battery</value>
    </subject>
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