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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/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <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>
    <collection role="institutes" number="">1.1 Anorganische Spurenanalytik</collection>
    <collection role="institutes" number="">1.3 Instrumentelle Analytik</collection>
    <collection role="institutes" number="">1.6 Anorganische Referenzmaterialien und Gasanalytik</collection>
    <collection role="institutes" number="">S Qualitätsinfrastruktur</collection>
    <collection role="institutes" number="">S.1 Qualität im Prüfwesen</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</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>
    <collection role="institutes" number="">P.0 Präsident und andere</collection>
    <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>
  </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>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <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>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="621">Angewandte Physik</collection>
    <collection role="institutes" number="">P Präsident</collection>
    <collection role="institutes" number="">1 Analytische Chemie; Referenzmaterialien</collection>
    <collection role="institutes" number="">1.1 Anorganische Spurenanalytik</collection>
    <collection role="institutes" number="">1.3 Instrumentelle Analytik</collection>
    <collection role="institutes" number="">1.6 Anorganische Referenzmaterialien und Gasanalytik</collection>
    <collection role="institutes" number="">S Qualitätsinfrastruktur</collection>
    <collection role="institutes" number="">S.1 Qualität im Prüfwesen</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
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    <collection role="institutes" number="">P.0 Präsident und andere</collection>
    <collection role="institutes" number="">PST Präsidiale Stabsstelle</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
  </doc>
  <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>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <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>
    <collection role="institutes" number="">S.1 Qualität im Prüfwesen</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>64377</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>11</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <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>
    <collection role="institutes" number="">P Präsident</collection>
    <collection role="institutes" number="">1 Analytische Chemie; Referenzmaterialien</collection>
    <collection role="institutes" number="">1.1 Anorganische Spurenanalytik</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="">S Qualitätsinfrastruktur</collection>
    <collection role="institutes" number="">S.1 Qualität im Prüfwesen</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</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>
    <collection role="institutes" number="">P.0 Präsident und andere</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/64377/Morcillo_et_al_2025.pdf</file>
    <file>https://opus4.kobv.de/opus4-bam/files/64377/Supporting_information_Morcillo_et_al_2025.pdf</file>
  </doc>
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