High-Resolution Atomic Absorption Spectrometry Combined With Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

2021 ◽  
Author(s):  
Alexander Winckelmann ◽  
Sascha Nowak ◽  
Silke Richter ◽  
Sebastian Recknagel ◽  
Jens Riedel ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Resolution ◽  
Data Processing ◽  
Atomic Absorption Spectrometry ◽  
Atomic Absorption ◽  
Absorption Spectrometry ◽  
Ratio Analysis ◽  
Learning Data ◽  
Isotope Amount Ratio

scholarly journals High-Resolution Atomic Absorption Spectrometry Combined with Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

2021 ◽  
Author(s):  
Alexander Winckelmann ◽  
Sascha Nowak ◽  
Silke Richter ◽  
Sebastian Recknagel ◽  
Jens Riedel ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Resolution ◽  
Atomic Absorption Spectrometry ◽  
Atomic Absorption ◽  
Absorption Spectrometry ◽  
Ratio Analysis ◽  
Candidate Reference Material ◽  
Continuum Source ◽  
Icp Ms ◽  
Isotope Amount Ratio

<a>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 2<sup>2</sup>P←2<sup>2</sup>S at around the wavelength of 670.8 nm, which can be measured by 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 <sup>6</sup>Li isotope amount fractions ranging from 0.06 to 0.99 mol mol<sup>−1</sup>, previously determined by multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS). The calibration ML model was validated with two certified reference materials (LSVEC and IRMM-016). The procedure was applied to the isotope amount ratio determination of a set of stock chemicals (Li<sub>2</sub>CO<sub>3</sub>, LiNO<sub>3</sub>, LiCl, and LiOH) and a BAM candidate reference material, that is, LiNi<sub>1/3</sub>Mn<sub>1/3</sub>Co<sub>1/3</sub>O<sub>2</sub> (NMC111) 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 </a><a>precision obtained ranged from 1.9‰ to 6.2‰</a>. 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 molecular absorption spectrometry with and without matrix purification. The results obtained were metrologically compatible with each other.

scholarly journals High-Resolution Atomic Absorption Spectrometry Combined with Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

2021 ◽  
Author(s):  
Alexander Winckelmann ◽  
Sascha Nowak ◽  
Silke Richter ◽  
Sebastian Recknagel ◽  
Jens Riedel ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Resolution ◽  
Atomic Absorption Spectrometry ◽  
Atomic Absorption ◽  
Absorption Spectrometry ◽  
Ratio Analysis ◽  
Candidate Reference Material ◽  
Continuum Source ◽  
Icp Ms ◽  
Isotope Amount Ratio

<a>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 2<sup>2</sup>P←2<sup>2</sup>S at around the wavelength of 670.8 nm, which can be measured by 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 <sup>6</sup>Li isotope amount fractions ranging from 0.06 to 0.99 mol mol<sup>−1</sup>, previously determined by multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS). The calibration ML model was validated with two certified reference materials (LSVEC and IRMM-016). The procedure was applied to the isotope amount ratio determination of a set of stock chemicals (Li<sub>2</sub>CO<sub>3</sub>, LiNO<sub>3</sub>, LiCl, and LiOH) and a BAM candidate reference material, that is, LiNi<sub>1/3</sub>Mn<sub>1/3</sub>Co<sub>1/3</sub>O<sub>2</sub> (NMC111) 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 </a><a>precision obtained ranged from 1.9‰ to 6.2‰</a>. 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 molecular absorption spectrometry with and without matrix purification. The results obtained were metrologically compatible with each other.

Modern Methodological Approaches to Sample Preparation for the Determination of Trace Elements in Food Products and Plant Raw Materials

2021 ◽  
pp. 48-54
Author(s):  
NE Fedorova ◽  
MV Egorova ◽  
AS Rodionov
Keyword(s):  
High Resolution ◽  
Sample Preparation ◽  
Atomic Absorption Spectrometry ◽  
Atomic Absorption ◽  
Flame Atomic Absorption Spectrometry ◽  
Limit Of Detection ◽  
Absorption Spectrometry ◽  
Flame Atomic Absorption ◽  
Homogeneity Of Variances ◽  
Limit Of Quantitation

Introduction. Various copper compounds are most widely used as plant protection agents in agriculture. From a hygienic point of view, information on excessive accumulation of copper in plants related to the use of a specific formulation of copper-containing pesticides is of interest. Our objective was to assess feasibility of increasing statistical significance of results of determining low residue levels of a copper-containing pesticide in apple samples by flame atomic absorption spectrometry using a high-resolution spectrometer in combination with developed approaches to sample preparation of plant-based foods, including homogenization with dry ice and microwave mineralization. Materials and methods: We analyzed 30 samples of apples collected in three different agro-climatic zones by flame atomic absorption spectrometry and electrothermal atomization atomic absorption spectrometry. Both methods were validated on 10 samples with added copper at levels 1-5 of the lower limit of quantitation. A statistical calculation was performed based on a simple Student’s test to assess the significance of differences between the results of measurements by flame and electrothermal techniques. Homogeneity of variances was estimated using the Fisher test to clarify the possibility of comparing two data sets. Results: The use of a technique of cryo-grinding and microwave decomposition in a microwave reactor in combination with a high-resolution continuum source atomic absorption spectrometry demonstrated a decrease in scattering and the limit of detection and better repeatability in the analysis of parallel samples. Results of statistical calculations confirmed the homogeneity of variances in data samples obtained for electrothermal and flame techniques, and the further Student’s t-test showed insignificant differences between the results of measurements obtained by FAAS and ET-AAS. Conclusion: Our findings prove that modern methods of sample preparation in combination with highly sensitive equipment allow a significant reduction in the limit of detection and scattering of test results.

scholarly journals MULTI-ELEMENT DETERMINATION OF CALCIUM, POTASSIUM AND MAGNESIUM IN MEDICINAL PLANT BY HIGH-RESOLUTION CONTINUUM SOURCE ATOMIC ABSORPTION SPECTROMETRY

2017 ◽  
Vol 37 (1) ◽  
pp. 45
Author(s):  
Tiago Varão Silva ◽  
Jardes Figuerêdo Rêgo ◽  
Mercedes De Moraes ◽  
Alberto José Cavalheiro ◽  
José Anchieta Gomes Neto ◽  
...  
Keyword(s):  
High Resolution ◽  
Medicinal Plants ◽  
Atomic Absorption Spectrometry ◽  
Atomic Absorption ◽  
Absorption Spectrometry ◽  
Element Determination ◽  
Continuum Source ◽  
Flame Atomic Absorption ◽  
Secondary Line

A simple and rugged method to determine Ca, K and Mg in a single aliquot of medicinal plants by high-resolution continuum source flame atomic absorption spectrometry is proposed. Secondary lines for Ca (239.856 nm) and K (404.414 nm), and the alternate line measured at wing of the secondary line for Mg at 202.588 nm allowed calibration within the 20 – 500 mg L-1 Ca and K, and 1.0 – 80 mg L-1 Mg. Twenty samples and three plant certified materials were analyzed. Results were in agreement at a 95% confidence level with reference values. Limits of detection were 2.4 mg L-1 Ca, 1.9 mg L-1 K and 0.3 mg L-1 Mg. The RSD (n=12) were ≤ 5.1% and recoveries were between 83 and 108% for all analytes.

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