Journal of Analytical Atomic Spectrometry最新文献

{"title":"Attention-based multimodal fusion of event-reconstructed images and LIBS spectra using CNN and BiLSTM for metal classification","authors":"Honglin Jian, Lei Deng, Jun Wang, Zikui Shen, Xilin Wang and Zhidong Jia","doi":"10.1039/D5JA00238A","DOIUrl":"https://doi.org/10.1039/D5JA00238A","url":null,"abstract":"<p >Laser-induced breakdown spectroscopy (LIBS) has been widely employed for the detection and analysis of metal materials. However, most current methods that primarily combine dimensionality reduction with machine learning still demonstrate limited discriminative power when distinguishing between metals with similar compositions. To improve the analytical accuracy of LIBS, this study introduces a dynamic vision sensor (DVS) into the LIBS system to capture the optical emissions from plasma and reconstruct plasma images using an event frame method. By fusing spectral data and plasma images, we propose a metal classification model based on a temporal spatial attention fusion network (TSAF Net). TSAF Net employs a combination of 1D-convolutional neural network (1D-CNN) and bidirectional long short-term memory network (BiLSTM) architectures for spectral feature extraction, a 2D-CNN for image feature extraction, and incorporates a multi-head attention mechanism for deep cross-modal feature fusion. A fully connected layer then completes the final metal classification task. To better simulate on-site challenges, the experimental setup introduces disturbances such as laser energy fluctuations. The proposed TSAF Net achieves classification accuracies of 93.24% for carbon steel and 94.57% for copper alloys, along with outstanding macro precision, recall, and F1 scores. Compared with the best-performing conventional methods, TSAF Net increases classification accuracy by 46.21% for carbon steel and 33.86% for copper alloys. Additionally, TSAF Net exhibits high computational efficiency and maintains a compact model size. This study significantly improves the accuracy of LIBS in the identification of metallic materials and provides new insights for the further development and application of LIBS.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 10","pages":" 2658-2672"},"PeriodicalIF":3.1,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145196076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of microwave-assisted digestion methods for ID-ICP-MS characterization of KRISS lake sediment CRM 109-05-002†","authors":"Jong Wha Lee, Youngran Lim, Hana Cho and Sung Woo Heo","doi":"10.1039/D5JA00211G","DOIUrl":"https://doi.org/10.1039/D5JA00211G","url":null,"abstract":"<p >Accurate elemental analysis of sediment samples is crucial for effective environmental monitoring, with certified reference materials (CRMs) serving as key tools for method validation of analysis procedures. Isotope dilution inductively coupled plasma mass spectrometry (ID-ICP-MS) is widely recognized for its high reliability and is commonly employed in CRM development; however, its application to environmental samples is often limited by challenges in developing effective digestion methods. In this study, four optimized microwave-assisted acid digestion methods using combinations of HNO<small>₃</small>, HF, HCl, H<small>₃</small>BO<small>₃</small>, and HBF<small>₄</small> were systematically compared for the ID-ICP-MS analysis of a newly produced lake sediment CRM (KRISS CRM 109-05-002) for 14 elements: Fe, Mg, Ti, Ca, Ba, Zn, Cr, Ni, Pb, Cu, Sn, Sb, Cd, and Se. The robustness and broad applicability of these digestion methods were further verified using NIST estuarine sediment SRM 1646a and NMIJ lake sediment CRM 7303-a. It is shown that although all four digestion protocols produced consistent results for most elements, special consideration is required for elements that are sensitive to fluoride precipitation or that require fluoride for stabilization. Element-specific digestion methods were then selected to characterize and to evaluate the homogeneity and stability of the KRISS sediment CRM. This study provides a practical framework for applying ID-ICP-MS to sediment CRMs and highlights the potential of HBF<small>₄</small> as a viable alternative to HF in multi-elemental sediment analysis.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2562-2572"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of atmospheric pollutant detection and identification based on LIBS technology†","authors":"Zhuoyi Sun, Jun Feng, Wenhan Gao, Yanpeng Ye and Yuzhu Liu","doi":"10.1039/D5JA00202H","DOIUrl":"https://doi.org/10.1039/D5JA00202H","url":null,"abstract":"<p >The problem of air pollution has been increasingly serious around the world, highlighting the importance of air pollution prevention and control. Therefore, there is an urgent need for effective air pollution control methods. In this study, a new approach was introduced, combining laser-induced breakdown spectroscopy (LIBS) and the self-designed standard deviation extraction method. Experiments were conducted from three perspectives: the identification of volatile organic compound (VOC) isomers, the classification of atmospheric particulate matter, and the measurement of carbon concentration. LIBS was used to detect three different air pollutants in real time, providing information on the elemental composition of the samples. After applying the standard deviation extraction method, the two isomers of fluorobromobenzene were successfully distinguished. By simulating carbon emission sources using dry ice, the inclusion of the standard deviation extraction method effectively improved the recognition accuracy for small distances, compared to using principal component analysis (PCA) alone. Furthermore, the efficient and accurate performance of the standard deviation extraction method also provides guidance for detection in more complex real-life scenarios. Combining LIBS, the standard deviation extraction method, and machine learning, the study explored four different forms of fly incense, resulting in a significant improvement in classification accuracy. The results indicate that the method based on LIBS and the standard deviation extraction method successfully achieved the detection and identification of substances with similar characteristics in air pollutants, providing important data support for pollution source identification and pollution trend prediction and greatly improving the accuracy of recognition.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2327-2337"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comment on “Limitations in using the Cu isotopic composition of minerals from ancient copper mines for archaeometric purposes – a case study” by P. A. Penanes, M. Costas-Rodríguez, M. Moldovan, J. I. García Alonso and F. Vanhaecke, J. Anal. At. Spectrom., 2023, 38, 1611","authors":"Thomas Rose, Andreas Wittke and Sabine Klein","doi":"10.1039/D4JA00260A","DOIUrl":"https://doi.org/10.1039/D4JA00260A","url":null,"abstract":"<p >In the paper “Limitations in using the Cu isotopic composition of minerals from ancient copper mines for archaeometric purposes – a case study”, published in 2023 in <em>JAAS</em>, the authors use copper isotope data to show that their application in archaeological research is limited. This short comment points out several aspects that shed doubt on the quality of the presented data. It further shows that the overall contribution of the study to the field is rather limited and very little contextual information of the presented material severely hampers the usability of the data for future research.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2599-2603"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"LIBS combined with TrAdaBoost based transfer learning for quantitative analysis of heavy metals in soil particles","authors":"Maogang Li, Kui Zhou, Mengfan Zhang, Xuedong Chen, Chunhua Yan, Tianlong Zhang and Hua Li","doi":"10.1039/D5JA00227C","DOIUrl":"https://doi.org/10.1039/D5JA00227C","url":null,"abstract":"<p >Laser-induced breakdown spectroscopy (LIBS) has been proven to be a feasible technique for rapid on-site analysis of soil heavy metals in recent years. However, despite advantages such as no complex sample pretreatment, real-time analysis, and multi-element detection, LIBS still faces challenges in field applications, including instrument accuracy and soil matrix effects, which may cause inaccurate and inconsistent results. This study addresses the challenge of applying LIBS to the real-time on-site monitoring of heavy metals in soil particles. Using various soil forms as research objects, a quantitative analysis model based on LIBS combined with the transfer adaBoost (TrAdaBoost) algorithm was developed. By investigating the spectral characteristics of both tablet and particle soil samples, a regression model was established using spectral data from both forms, enabling the transfer of spectral features from tablet to particle samples to improve quantitative accuracy. The model performance was first evaluated by examining the effects of parameters and preprocessing methods. Subsequently, the input variables were optimised by increasing the proportion of particle sample spectra in the training set, further enhancing prediction accuracy. The proposed method was then compared with random forest (RF). The results show that the TrAdaBoost transfer model outperformed conventional approaches, achieving determination coefficients (<em>R</em><small>_p</small><small>²</small>) of 0.9885 for Cu, 0.9473 for Cr, 0.8958 for Zn, and 0.9563 for Ni, with corresponding root mean square errors of prediction (RMSE<small>_p</small>) of 8.7812, 5.8027, 33.9846, and 13.2258 mg kg<small>⁻¹</small>, respectively. These findings show that the proposed transfer learning approach greatly improves LIBS-based <em>in situ</em> quantitative analysis of soil samples, providing a new technical solution and research direction for addressing matrix effect challenges, with strong engineering applicability and practical potential.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2338-2351"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of sulfur isotope microanalysis of calcite using secondary ion mass spectrometry: methodology and matrix effects†","authors":"Miaohong He, Wenfeng Deng, Zexian Cui, Qing Yang, Yanqiang Zhang and Gangjian Wei","doi":"10.1039/D5JA00274E","DOIUrl":"https://doi.org/10.1039/D5JA00274E","url":null,"abstract":"<p >Sulfur isotope microanalysis of calcite using secondary ion mass spectrometry (SIMS) enables high spatial resolution investigations of microstructures and biological influences – areas where conventional bulk analytical methods fall short. This technique relies heavily on matrix-matched reference materials. However, the development of SIMS applications in calcite is currently limited by the scarcity of such standards; only one calcite standard is available, and it lacks systematic assessment of isotopic homogeneity. In this study, a biogenic calcite sample (Jas-outer-Mariana) underwent 295 SIMS sulfur isotope analyses and was found to exhibit homogeneous sulfur isotopic compositions, with an external reproducibility of &lt;0.41‰ (1<em>σ</em>), making it a promising SIMS reference material. Matrix effects were evaluated using various carbonate samples, including abiotic aragonite (Vs001/1-A), low-organic-matter biogenic calcites (G-Mariana and B-Indian), and a high-organic-matter biogenic calcite (C-Mariana). The results reveal substantial matrix effects on the secondary ion yields of sulfur and its isotopes, particularly between low- and high-organic-matter calcites, likely due to the presence of organic matter and organic sulfur. This study highlights both the potential and the limitations of <em>in situ</em> sulfur isotope analysis in calcite by SIMS and emphasizes the need for caution when interpreting data from high-organic-matter samples.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2290-2295"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Determination of rare-earth elements in medium- and high-entropy ceramics by WDXRF and handheld XRF. Critical evaluation of the need for deconvolution†","authors":"Timur F. Akhmetzhanov, Alexandra A. Arkhipenko, Mikhail A. Ryumin, Ilya A. Yakushev, Marina S. Doronina and Vasilisa B. Baranovskaya","doi":"10.1039/D5JA00128E","DOIUrl":"https://doi.org/10.1039/D5JA00128E","url":null,"abstract":"<p >In this paper, we discuss strategies for analysing medium- and high-entropy ceramics (REE<small>₃</small>NbO<small>₇</small>) that contain 4 and 5 different rare-earth elements. In the coming years, it may be necessary to shift from laboratory-based analysis of ceramic powders to on-site examination of thermal barrier coatings, particularly those employed in aircraft engines. To address this, we employed a portable X-ray fluorescence spectrometer capable of in-field non-destructive simultaneous quantification of Gd, Er, Tm, Yb and Y. The major problem with portable systems is the overlap of Gd, Er, Tm, and Yb lines. Therefore, we conducted a complete comparative study of the strategies that allow for the acquisition of analytical signals in the energy-dispersive spectra. In order to critically evaluate the need for deconvolution, a technique often suggested in the literature, we used wavelength-dispersive X-ray fluorescence. This XRF variant was used to obtain spectra with higher resolution, and thus different levels of line overlap. In this work, we highlighted peculiarities of the deconvolution process in higher- and lower-resolution X-ray fluorescence spectra. The study revealed that the portable spectrometer is capable of accurately quantifying the concentrations of Gd, Er, Tm, Yb, and Y in both medium- and high-entropy ceramics. A comparative analysis showed that quantitative analysis of medium- and high-entropy ceramics does not require deconvolution of energy-dispersive spectra. It is shown that the samples synthesised using the reverse precipitation method allow one to obtain reliable calibration curves and avoid matrix effects using a portable X-ray fluorescence spectrometer, despite the fact that the concentrations of the major components vary 3 times. However, it was found that experimental conditions in a vacuumed wavelength-dispersive X-ray fluorescence spectrometer reduced trueness by approx. 9%. Nevertheless, this system proved to be a suitable substitute for ICP-OES in laboratory practices. The portable version, on the other hand, holds promise for in-field use.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2352-2361"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simultaneous analysis of the chemical composition and surface flatness of steel using laser-induced breakdown spectroscopy combined with a multi-task convolutional neural network","authors":"Jinrui Ye, Yaju Li, Zhao Zhang, Qiang Zeng, Yifan Wu, Xueqi Liu, Yanshi Zhang, Dongbin Qian, Zuoye Liu, Lei Yang, Shaofeng Zhang and Xinwen Ma","doi":"10.1039/D5JA00110B","DOIUrl":"https://doi.org/10.1039/D5JA00110B","url":null,"abstract":"<p > <em>In situ</em> analysis of the chemical composition and a certain physical property of steel has a wide application prospect in many industrial fields, especially those involving the material's manufacturing and service. In this work, a novel approach based on laser-induced breakdown spectroscopy (LIBS) combined with a multi-task convolutional neural network (MT-CNN) is proposed for the simultaneous analysis of multiple chemical elements and the surface flatness of a steel material. To verify its superior performance, the MT-CNN model was compared with single-task CNN (ST-CNN) models. The comparative results indicate that the MT-CNN model is more effective in improving generalization performance and model robustness, as well as in reducing the risk of overfitting, which is attributed to the inherent information-sharing capability of the MT-CNN architecture. To uncover the black-box nature of the MT-CNN model, sensitivity analysis of wavelength variables was conducted to map the interpretability of the variables in predicting each task by the MT-CNN model. It was found that the importance of the variables can be explained by considering the formation and emission mechanisms of plasma generated by laser ablation of the steel surface and the correlations among the certified values of target quality indicators. The building framework of the proposed approach could be extended to resolve the issues associated with the <em>in situ</em> and simultaneous analysis of multiple quality indicators, including the chemical and physical properties of a target material.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2538-2547"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reply to the ‘Comment on “Limitations in using the Cu isotopic composition of minerals from ancient copper mines for archaeometric purposes – a case study”’ by T. Rose, A. Wittke and S. Klein, J. Anal. At. Spectrom., 2025, 40, DOI: 10.1039/D4JA00260A","authors":"Pelayo Alvarez Penanes, Marta Costas-Rodríguez, Mariella Moldovan, Jose Ignacio García Alonso and Frank Vanhaecke","doi":"10.1039/D5JA00231A","DOIUrl":"https://doi.org/10.1039/D5JA00231A","url":null,"abstract":"<p >This reply to the comment by Rose <em>et al.</em> demonstrates the validity of the results reported and conclusions drawn in DOI: 10.1039/d3ja00150d.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2604-2607"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ja/d5ja00231a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polarization-resolved LIBS for chromium quantification in soil: a novel chemometric model for matrix effect suppression and detection limit enhancement","authors":"Jiang Xu, Xiao Wang, Mingyin Yao and Muhua Liu","doi":"10.1039/D5JA00195A","DOIUrl":"https://doi.org/10.1039/D5JA00195A","url":null,"abstract":"<p >The polarization characteristics of element emission lines, influenced by local magnetic fields and atomic transition mechanisms in plasma, offer a promising approach to enhance the accuracy of laser-induced breakdown spectroscopy (LIBS) in complex matrices. To address the interference of soil matrix components in chromium detection and improve the stability of quantitative analysis, a polarization-resolved correction model has been derived based on Fresnel equations and Malus's law. This model establishes the relationship between the polarization state of plasma emissions and the complex refractive index at Brewster angle incidence, and insights have been provided on how laser polarization and angle influence plasma excitation efficiency and emission properties. 150 sets of LIBS and polarization-resolved LIBS (PRLIBS) data were collected by using soil samples spiked with five reference concentrations of Cr. Robust correlations between spectral line intensities and reference concentrations were established through linear fitting analysis, and the stability of spectral recognition was demonstrated. The results indicate that the polarization-corrected model significantly improves the linearity between the emission line intensities and the reference concentrations. Compared to conventional LIBS, the stability of the three characteristic emission peaks of Cr is markedly enhanced. By optimizing spectral line intensities through polarization orientation adjustment, the model effectively suppresses matrix-induced interference signals. This method demonstrates superior feasibility and reliability for <em>in situ</em> soil analysis, providing a powerful tool for accurate detection of heavy metals in environmental monitoring.</p>","PeriodicalId":81,"journal":{"name":"Journal of Analytical Atomic Spectrometry","volume":" 9","pages":" 2556-2561"},"PeriodicalIF":3.1,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144909600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}