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Atomic absorption spectroscopy and machine learning for lithium isotopic study

  • The isotopic analysis of lithium is also relevant to the study of geological phenomena.1 In this work we propose improvements to the method for the isotopic analysis of lithium using a high-resolution continuum source atomic absorption spectrometer (HR-CS-AAS) coupled to a double echelle modular spectrometer (DEMON). 2 This tool for 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←2 2S electronic transition around 670.788 nm. The data analysis was carried out by using a decision-tree-based ensemble machine learning (ML) algorithm. For the training of the algorithm (XGBoost), a set of samples with 6Li isotope amount fractions ranging from 0.06 to 0.99 mol-1 was used. Subsequently, the procedure was validated of a set of stock chemicals (Li2CO3, LiNO3, LiCl and LiOH) and a BAM candidate reference material, the cathode material LiNi1/3Mn1/3Co1/3O2 (NMC111). Finally, the MLThe isotopic analysis of lithium is also relevant to the study of geological phenomena.1 In this work we propose improvements to the method for the isotopic analysis of lithium using a high-resolution continuum source atomic absorption spectrometer (HR-CS-AAS) coupled to a double echelle modular spectrometer (DEMON). 2 This tool for 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←2 2S electronic transition around 670.788 nm. The data analysis was carried out by using a decision-tree-based ensemble machine learning (ML) algorithm. For the training of the algorithm (XGBoost), a set of samples with 6Li isotope amount fractions ranging from 0.06 to 0.99 mol-1 was used. Subsequently, the procedure was validated of a set of stock chemicals (Li2CO3, LiNO3, LiCl and LiOH) and a BAM candidate reference material, the cathode material LiNi1/3Mn1/3Co1/3O2 (NMC111). Finally, the ML model was applied to the set of geological samples, previously digested, for the determination of their isotope ratio. The optical resolution was improved from 140,000 to 790,000 to better deconvolution the lithium isotopic components in the atomic spectrum. And the method was compared with multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS). The results are metrologically comparable.zeige mehrzeige weniger

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Autor*innen:Dalia Morcillo
Koautor*innen:Carlos Enrique Abad AndradeORCiD, Alexander WinckelmannORCiD, D. Frick, L. Jacobsen, Silke Richter, Sebastian RecknagelORCiD, Jochen VoglORCiD, Ulrich PanneORCiD
Dokumenttyp:Posterpräsentation
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2022
Organisationseinheit der BAM:1 Analytische Chemie; Referenzmaterialien
1 Analytische Chemie; Referenzmaterialien / 1.6 Anorganische Referenzmaterialien
DDC-Klassifikation:Naturwissenschaften und Mathematik / Chemie / Analytische Chemie
Freie Schlagwörter:Atomic absorption spectroscopy; Lithium isotope
Themenfelder/Aktivitätsfelder der BAM:Chemie und Prozesstechnik
Chemie und Prozesstechnik / Chemische Charakterisierung und Spurenanalytik
Veranstaltung:Colloquium Spectroscopicum Internationale XLII (CSI XLII)
Veranstaltungsort:Gijón, Spain
Beginndatum der Veranstaltung:30.05.2022
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:23.11.2022
Referierte Publikation:Nein
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