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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>
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    <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>
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      <value>Lithium</value>
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      <value>Isotope dilution</value>
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      <value>Atomic absorption spectrometry</value>
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      <value>High-resolution continuum source graphite furnace atomic absorption spectrometry</value>
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    <title language="eng">Lithium isotope ratio analysis of geological samples using atomic absorption spectrometry with improved spectral resolution</title>
    <abstract language="eng">This study introduces an improved spectrometric method with enhanced precision to determine isotope ratios in geological samples without chromatographic separation. Firstly, the improvement is achieved by increasing the spectral resolution of the spectrometer applied in well-known high-resolution continuum source atomic absorption spectrometry (HR-CS-AAS). The resulting resolving power and linear dispersion of the upgraded setup, which is denoted in the following as HR+CS-AAS, is well adapted to the line widths of the Li isotope components we investigated. Secondly, our proposed method combines optical absorption spectrometry with machine learning data analysis using an extreme gradient boosting algorithm (XGBoost). This method was applied to analyze certified geological reference materials with δLSVEC(7Li/6Li) (hereafter δ7Li) values ranging from −0.5 ‰ to 4.5 ‰. With a pixel related optical resolving power of λ/∆λ ≈ 780 000, we obtain precisions in δ7Li measurements from 1.0 ‰ to 2.5 ‰. The method is validated by comparing the results with multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS), confirming its metrological compatibility. This work presents a fast, robust, and reliable method for δ7Li measurement in geological samples.</abstract>
    <parentTitle language="eng">Spectrochimica Acta Part B: Atomic Spectroscopy</parentTitle>
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    <author>Dalia Morcillo</author>
    <author>Alexander Winckelmann</author>
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    <author>Lars Jacobsen</author>
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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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    <author>Dalia Morcillo</author>
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    <title language="eng">What we need to know about lithium isotopes in batteries</title>
    <abstract language="eng">Flash talk presentation about the relevance of lithium in our lives and its influence on the battery aging process.</abstract>
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    <author>Dalia Morcillo</author>
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      <value>Lithium isotope</value>
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      <language>eng</language>
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      <value>Spectroscopy</value>
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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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      <value>Lithium isotope</value>
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    <subject>
      <language>eng</language>
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      <value>High-resolution continuum source atomic absorption spectrometer</value>
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      <value>Machine learning</value>
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    <title language="eng">High-resolution absorption isotopic spectrometry as a tool for aging studies of Li-ion batteries</title>
    <abstract language="eng">Lithium (Li) is the key element in the manufacturing of batteries. Isotopic study of Li may help to identify the causes of battery aging due to isotopic fractionation during charge/discharge cycles.&#13;
Isotopic ratio determination is based on monitoring the isotopic components of lithium by their spin-orbit coupling and its isotopic shift of about 15 pm for the 22P←22S electronic transition around 670.788 nm. In this work, we propose improvements to our previous work [1] by using a higher-resolution double echelle modular spectrometer (HR-DEMON II) coupled to a continuum source graphite furnace atomic absorption spectrometer (HR-CS-GF-AAS) for the isotopic analysis of Li.&#13;
The data analysis was carried out by using a decision-tree-based ensemble machine learning (ML) algorithm (XGBoost). A set of samples with 6Li isotope amount fractions ranging from 0.0004 to 0.99 mol mol-1 was used for the algorithm's training. Subsequently, the procedure was validated by a set of stock chemicals (Li2CO3, LiNO3, LiCl, and LiOH) and a BAM candidate reference material, a cathode material (NMC111). Finally, the ML model was applied to determine the isotope ratio of geological samples, including anorthosite, granite, soil, rhyolite, nepheline syenite, and basalt and battery samples. These samples were measured as digested without any further purification step. &#13;
Improvements in the optical resolution resolve the lithium isotopic components of the atomic spectra. In the studied geological samples, were found δ7Li values between -0.5 and 4.5 ‰ with a precision range of 1 to 2 ‰. In addition, the proposed method was validated with multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS), and these results are comparable and compatible.</abstract>
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    <author>Dalia Morcillo</author>
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      <value>Battery</value>
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    <subject>
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      <value>High-resolution absorption isotopic spectrometry</value>
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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>
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    <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>
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    <subject>
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      <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>
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    <title language="eng">Lithium isotope fractionation as an early indicator of degradation mechanisms in lithium-ion batteries</title>
    <abstract language="eng">Aging in lithium-ion batteries (LIBs) degrades performance and hinders sustainability, demanding advanced diagnostics for early failure prediction. We investigate lithium isotope fractionation (LIF) as an innovative probe of degradation in lithium cobalt oxide (LCO) coin cells aged over 0−700 cycles. High-precision multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS) quantified δ7Li variations across cell stages: non-cycled (0 cycles), newly formed (5 cycles), semi-aged (250 cycles), and fully aged (700 cycles). During early cycling (≤ 45 cycles), chemical processes drive 7Li enrichment at the anode (δ7Li vs LSVEC = +12 ‰) through solid electrolyte interphase (SEI) formation, while the cathode depletes in 7Li (δ7Li vs LSVEC = −0.7 ‰). Beyond 45 cycles, electric field-induced migration predominates, promoting 6Li intercalation into the anode and increasing the δ7Li of the cathode by 8.1 ‰. Mass balance verifies isotope conservation, attributing shifts to redistribution and trapping. Complementary electrochemical impedance spectroscopy (EIS) and X-ray absorption spectroscopy and diffraction confirm SEI expansion, cobalt oxidation, lattice shrinkage, and changes in electrode structure, corroborating LIF trends. Notably, a δ7Li inflection at approximately 270 cycles anticipates end-of-life by 70 cycles, surpassing traditional methods in sensitivity. LIF emerges as a predictive indicator of aging mechanisms, informing optimized designs for durable LIBs.</abstract>
    <parentTitle language="eng">ChemRxiv</parentTitle>
    <identifier type="doi">10.26434/chemrxiv-2025-16lvq</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-650945</identifier>
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    <author>Dalia Morcillo</author>
    <author>Marcus Oelze</author>
    <author>Pranav Seena Prem</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Franziska Emmerling</author>
    <author>Sebastian Recknagel</author>
    <author>Ulrich Panne</author>
    <author>Carlos Enrique Abad Andrade</author>
    <subject>
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    <subject>
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      <language>eng</language>
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      <value>LiCoO2 cathodes</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>LCO</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Isotopic tracing</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lithium isotopes</value>
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