Spectrochimica Acta Part B: Atomic Spectroscopy最新文献

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ICP-QMS for lead isotopic analysis: Method development and key parameters ICP-QMS用于铅同位素分析:方法发展和关键参数
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-18 DOI: 10.1016/j.sab.2025.107277
Jan Dobeš , Markéta Holá , Tomáš Fojtík , Ladislav Strnad , Viktor Kanický
{"title":"ICP-QMS for lead isotopic analysis: Method development and key parameters","authors":"Jan Dobeš ,&nbsp;Markéta Holá ,&nbsp;Tomáš Fojtík ,&nbsp;Ladislav Strnad ,&nbsp;Viktor Kanický","doi":"10.1016/j.sab.2025.107277","DOIUrl":"10.1016/j.sab.2025.107277","url":null,"abstract":"<div><div>This technical note demonstrates the potential of inductively coupled plasma mass spectrometry with a quadrupole analyzer (ICP-QMS) for lead isotope ratio determination offering a step-by-step guide for laboratories aiming to achieve reliable precision without access to multi-collector instrumentation. Key instrumental parameters such as dwell time, number of replicates, sweeps per replicate, pump speed and nebulizer gas flow were systematically optimized. Special attention was given to the influence of detector mode selection (Auto vs. Analog) and its impact on low-abundance isotopes such as <sup>204</sup>Pb. The optimized procedure yielded precision of 0.08–0.10 % RSD for <sup>206</sup>Pb/<sup>207</sup>Pb and <sup>208</sup>Pb/<sup>206</sup>Pb ratios and 0.10–0.12 % RSD for <sup>206</sup>Pb/<sup>204</sup>Pb as a minimum, which is sufficient for selected applications. The optimized method was validated using NIST SRM 981 and archaeological metal samples previously analyzed by MC-ICP-MS. Results show good agreement in isotope ratios between ICP-QMS and MC-ICP-MS, with deviations expressed as delta values &lt;0.3 % in most cases, for <sup>206</sup>Pb/<sup>204</sup>Pb &lt; 1.5 %. Although the method does not aim to replace MC-ICP-MS for high-precision work, it offers a robust and cost-effective alternative for applications requiring moderate precision, especially in laboratories without access to multi-collector instrumentation.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107277"},"PeriodicalIF":3.2,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144702083","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}
引用次数: 0
Microwave-induced plasma optical emission spectrometry coupled to vapor generation (VG-MIP OES) as an alternative technique for As and Hg determination for seafood surveillance 微波诱导等离子体光学发射光谱耦合蒸汽产生(VG-MIP OES)作为海产品监测中砷和汞测定的替代技术
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-17 DOI: 10.1016/j.sab.2025.107281
Fiorella Iaquinta , Alicia Mollo , Ignacio Machado , Rodolofo Vögler , Samara Gomes Banhos , Ana Rita Araujo Nogueira
{"title":"Microwave-induced plasma optical emission spectrometry coupled to vapor generation (VG-MIP OES) as an alternative technique for As and Hg determination for seafood surveillance","authors":"Fiorella Iaquinta ,&nbsp;Alicia Mollo ,&nbsp;Ignacio Machado ,&nbsp;Rodolofo Vögler ,&nbsp;Samara Gomes Banhos ,&nbsp;Ana Rita Araujo Nogueira","doi":"10.1016/j.sab.2025.107281","DOIUrl":"10.1016/j.sab.2025.107281","url":null,"abstract":"<div><div>Fish and crustaceans can absorb inorganic contaminants such as arsenic (As) and mercury (Hg) from sediments and water. The assessment of these potentially toxic contaminants in fishing resources is of utmost importance to ensure human health and food safety using reliable analytical methods that allow its determination. The standard techniques used for its determination are atomic spectrometry, absorption or fluorescence, or inductively coupled plasma–mass spectrometry (ICP-MS). Here we proposed the application of cold vapor coupled to microwave-induced plasma optical emission spectrometry (CV-MIP OES) to determine Hg and the use of hydride generation (HG-MIP OES) to determine As. We present an exhaustive optimization of the volatile generation and analytical parameters. Both volatile contaminants were determined in muscle of a benthic crustacean (<em>Penaeus paulensis,</em> pink shrimp<em>)</em> and a carnivorous fish (<em>Micropogonias furnieri,</em> white croaker). Analytical performances were evaluated using certified reference materials of mussel tissue and dogfish liver. The methods' performance indicated no statistical differences between an ICP-MS-based procedure and the alternative proposed methods based on CV-MIP OES or HG-MIP OES. Hence, these methods can be postulated as alternatives to the commonly used techniques to assess the safety of seafood products. For the first time, potentially toxic elements were evaluated in wild pink shrimp.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107281"},"PeriodicalIF":3.2,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144662652","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}
引用次数: 0
Development and characterization of a high-sensitivity and high-throughput in-house multimodal TXRF/GIXRF mobile spectrometer 高灵敏度高通量多模态TXRF/GIXRF移动光谱仪的研制与表征
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-16 DOI: 10.1016/j.sab.2025.107279
Gianluca Santagati , Claudia Giuseppina Fatuzzo , Andreas Germanos Karydas , Claudia Caliri , Giuliana Aquilanti , Michela Botticelli , Eva Luna Ravan , Francesco Paolo Romano
{"title":"Development and characterization of a high-sensitivity and high-throughput in-house multimodal TXRF/GIXRF mobile spectrometer","authors":"Gianluca Santagati ,&nbsp;Claudia Giuseppina Fatuzzo ,&nbsp;Andreas Germanos Karydas ,&nbsp;Claudia Caliri ,&nbsp;Giuliana Aquilanti ,&nbsp;Michela Botticelli ,&nbsp;Eva Luna Ravan ,&nbsp;Francesco Paolo Romano","doi":"10.1016/j.sab.2025.107279","DOIUrl":"10.1016/j.sab.2025.107279","url":null,"abstract":"<div><div>Total-reflection X-ray Fluorescence (TXRF) and Grazing Incidence X-ray Fluorescence (GIXRF) techniques are non-destructive methods widely applied across diverse research domains. These methodologies capitalize on constructive and destructive interferences between grazing incident and reflected X-rays to generate an X-ray standing wave (XSW) field, optimizing excitation conditions at interfaces and reflective surfaces and minimizing background noise thus enabling highly sensitive depth-resolved specific analysis at the nanometer regime. High precision tuning of the angle of incidence allows detection of thin layers down to the nanometer scale. While TXRF is established in global laboratories, advanced methods like GIXRF have predominantly remained confined to synchrotron radiation facilities due to the need of high flux monochromatic X-ray sources as well as high level of control in the beam direction and its divergence. Successful implementation of lab-based GIXRF instruments is furthermore constrained by data evaluation capabilities, critical for accurately modelling experimental datasets and determining the effective solid angles of detection, that vary in a not trivial fashion with the incident angles.</div><div>This article showcases the development of a fully functional high sensitivity and high through-put mobile TXRF/GIXRF system assembled in-house, utilizing high-efficiency new-generation sources, high-efficiency silicon detectors and a high-precision motorized rotational stage. The system's capabilities have been tested on a range of well-characterized samples in both total reflection and grazing incidence geometries. This approach allows for the detection of contaminants in the parts per billion range and the extraction of the depth profile of a layered sample in the nanometer range. Future improvements could focus on adapting the developed system for application on imperfect samples surfaces in cultural heritage studies.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107279"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144662651","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}
引用次数: 0
Towards highest quality standards of determination and control of lead content in raw materials for cosmetic applications 迈向化妆品原料铅含量测定和控制的最高质量标准
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-15 DOI: 10.1016/j.sab.2025.107276
Paweł Wróbel , Anna Osojca , Katarzyna M. Sowa , Tomasz Kołodziej , Paweł Korecki , Wiktoria Tokarczyk , Zbigniew Inglot , Magdalena Kluz-Pękalska , Jakub Szlachetko
{"title":"Towards highest quality standards of determination and control of lead content in raw materials for cosmetic applications","authors":"Paweł Wróbel ,&nbsp;Anna Osojca ,&nbsp;Katarzyna M. Sowa ,&nbsp;Tomasz Kołodziej ,&nbsp;Paweł Korecki ,&nbsp;Wiktoria Tokarczyk ,&nbsp;Zbigniew Inglot ,&nbsp;Magdalena Kluz-Pękalska ,&nbsp;Jakub Szlachetko","doi":"10.1016/j.sab.2025.107276","DOIUrl":"10.1016/j.sab.2025.107276","url":null,"abstract":"<div><div>The goal of this research was to establish feasibility of determination and quantification of lead in the raw mixed materials for cosmetic applications by synchrotron radiation induced X-ray fluorescence (SR-XRF). The penetrating properties of X-rays, allow to measure the samples as delivered with minimal intervention in the sample material and no need for any pre-treatment processes. The established quantification scheme has been based on the emission-transmission experiment. The measurements have been done at multimodal PolyX beamline of Solaris National Synchrotron Radiation Centre in Krakow, Poland. Apart of the samples reference materials with similar lead content have been analysed, with the recovery values in range of 67 % to 133 % achieved. We have determined the detection limits for the lead content at μg/g level for only few minutes of acquisition in a relatively complex matrix of sample material. The obtained result implies that the SR-XRF station can be effectively used for quality control and efficient screening of hundreds of samples of cosmetic materials in a short acquisition times.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107276"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654561","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}
引用次数: 0
Advancing the use of LIBS mobile technology in shooting reconstructions and firearm-related investigations 推进LIBS移动技术在射击重建和枪支相关调查中的应用
IF 3.8 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-15 DOI: 10.1016/j.sab.2025.107274
Leah Thomas, Roger Jefferys, Isabel Talley, Luis Arroyo, Tatiana Trejos
{"title":"Advancing the use of LIBS mobile technology in shooting reconstructions and firearm-related investigations","authors":"Leah Thomas,&nbsp;Roger Jefferys,&nbsp;Isabel Talley,&nbsp;Luis Arroyo,&nbsp;Tatiana Trejos","doi":"10.1016/j.sab.2025.107274","DOIUrl":"10.1016/j.sab.2025.107274","url":null,"abstract":"<div><div>Microscopic residues transferred between surfaces during a shooting event are crucial for crime scene reconstruction. Identifying this evidence on-site is ideal, as overlooked items can be lost or become unreliable. This proof-of-concept study demonstrates that mobile Laser-Induced Breakdown Spectroscopy (LIBS) technology offers innovative capabilities for in-situ enhanced imaging, rapid single-particle analysis, and sensitive multi-elemental detection. LIBS is evaluated for characterizing trace residues from the shooter's hands, impacted surfaces, and other firearm-related components. Eight substrates commonly found at shooting scenes (drywall, painted drywall, architectural sheet glass, plywood, concrete, and vehicle windshield, fender, and side door) are fired at using three types of bullets (full-metal jacket, jacketed hollow point, and lead round nose), resulting in either perforation or ricochet. The transferred residues are identified by their microscopic morphology and emission spectra. Approximately 2100 spectral comparisons with control samples reveal multiple instances of transfer of gunshot residue (GSR) and substrate residues (e.g., drywall, concrete, and automotive parts) onto the shooter's hands across all experiments. Detection rates in replicate experiments varied from 33 % to 100 %, depending on the bullet type, trajectory interactions, and substrate properties. GSR was detected in 95 % of samples collected from the shooter's hands and bullet entry holes. The transfer or residues from seven of the eight substrates (87.5 %) to recovered bullets is demonstrated. The transfers of metal shavings from the bullet or cartridge case to the shooter's hands and bullet hole are observed, varying by bullet type. The evidence of multiple residue transfers from GSR, bullets, and substrates onto a shooter's hand, as well as cross-transfers between bullet and substrate surfaces, and the ability to detect them using rapid, reliable technology can substantially enhance the investigative and probative value of forensic evidence in firearm-related investigations.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107274"},"PeriodicalIF":3.8,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144723575","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}
引用次数: 0
Glioma recognition based on polarization laser-induced breakdown spectroscopy and convolutional neural network 基于偏振激光诱导击穿光谱和卷积神经网络的胶质瘤识别
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-15 DOI: 10.1016/j.sab.2025.107278
Leifu Wang , Geer Teng , Xiangjun Xu , Haiyang Yang , Zhifang Zhao , Bingheng Lu , Hao Zhou , Shuai Xu , Yuge Liu , Xing Cheng , Jiashang Huang , Haifeng Yang , Qianqian Wang
{"title":"Glioma recognition based on polarization laser-induced breakdown spectroscopy and convolutional neural network","authors":"Leifu Wang ,&nbsp;Geer Teng ,&nbsp;Xiangjun Xu ,&nbsp;Haiyang Yang ,&nbsp;Zhifang Zhao ,&nbsp;Bingheng Lu ,&nbsp;Hao Zhou ,&nbsp;Shuai Xu ,&nbsp;Yuge Liu ,&nbsp;Xing Cheng ,&nbsp;Jiashang Huang ,&nbsp;Haifeng Yang ,&nbsp;Qianqian Wang","doi":"10.1016/j.sab.2025.107278","DOIUrl":"10.1016/j.sab.2025.107278","url":null,"abstract":"<div><div>Currently, the primary treatment for glioma is surgical resection.However, achieving precise resection during surgical process is challenging due to the difficulty in determining glioma boundary. Inadequate resection increases the risk of recurrence, while excessive resection can result in damage to critical functional areas of brain. Therefore, precise identification of glioma boundary holds significant importance. In this paper, we propose utilizing a two-dimensional polarization laser-induced breakdown spectroscopy (LIBS) combined an adaptive iterative re-weighted penalized least squares-two dimensional-convolutional neural network (airPLS-2D-CNN) model for accurate glioma boundary identification. To validate the superiority of this method, its recognition effect is compared with that of eight classification models, including k-nearest neighbor (<em>k</em>NN), partial least squares discriminant analysis (PLS-DA), linear discriminant analysis (LDA), quantitative discriminant analysis (QDA), support vector machine (SVM), artificial neural network (ANN), adaptive boosting (Adaboost) and random forest (RF), which are built based on LIBS polarization spectra and intensity spectra, respectively. The experimental results demonstrate the airPLS-2D-CNN model established using LIBS polarization spectra has the best performance, achieving an accuracy of 90 %, sensitivity of 90 %, specificity of 90 % in the test set.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107278"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679410","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}
引用次数: 0
Application of TXRF for exploring the concentration levels of multi-trace elements in human diabetes blood: A comparative analysis with a chemometric approach 应用TXRF测定糖尿病人血液中多种微量元素的浓度水平:与化学计量学方法的比较分析
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-12 DOI: 10.1016/j.sab.2025.107275
Manjunatha , A.S. Bennal , Ramesha Hanumanthappa , K.S. Devaraju , S.S. Kulkarni , P.B. Gai
{"title":"Application of TXRF for exploring the concentration levels of multi-trace elements in human diabetes blood: A comparative analysis with a chemometric approach","authors":"Manjunatha ,&nbsp;A.S. Bennal ,&nbsp;Ramesha Hanumanthappa ,&nbsp;K.S. Devaraju ,&nbsp;S.S. Kulkarni ,&nbsp;P.B. Gai","doi":"10.1016/j.sab.2025.107275","DOIUrl":"10.1016/j.sab.2025.107275","url":null,"abstract":"<div><div>The role of trace elements in the onset and progression of diabetes mellitus has been the subject of extensive research. Multi-elemental profiling of biological fluids like blood can provide vital information regarding disease mechanisms, metabolic processes, and potential biomarkers for diagnosis. Total reflection X-ray fluorescence (TXRF) has gained significant attention as a powerful analytical tool for multi-trace elemental analysis, particularly in the biological sciences. Due to the increasing prevalence of diabetes, this study investigates the concentration levels of multi-trace elements in whole blood samples from diabetic (<em>n</em> = 100) and healthy persons (<em>n</em> = 150) using S2-PICOFOX TXRF with a sample dilution method. Trace elements were quantified, including P, S, Ca, Cr, Fe, Ni, Cu, Zn, Se, Br, Rb, Bi, and microelements Cl and K. The results revealed statistically significant differences (<em>p</em> &lt; 0.05) in the K, Ca, Cr, Ni, Br, and Rb levels between the blood samples. A comparative analysis with a chemometric approach, such as principal component analysis and Spearman's rank correlation analysis, was conducted to understand the distribution patterns of elements and correlations between elemental concentrations in both groups. This study highlights the application of TXRF combined with chemometric methods as a rapid and effective approach for trace element analysis in clinical diagnostics, providing valuable insights into element-related biomarkers for diabetes management and monitoring.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107275"},"PeriodicalIF":3.2,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633697","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}
引用次数: 0
Investigation of physicochemical properties and leaching behavior of coal fly ash and bottom ash by using XRF and AAS: Multivariate analysis 用XRF和原子吸收光谱法研究煤飞灰和底灰的理化性质和浸出行为:多变量分析
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-11 DOI: 10.1016/j.sab.2025.107272
Imtiaz Safdar , Qamar Subhani , Nadeem Muhammad , Irshad Hussain
{"title":"Investigation of physicochemical properties and leaching behavior of coal fly ash and bottom ash by using XRF and AAS: Multivariate analysis","authors":"Imtiaz Safdar ,&nbsp;Qamar Subhani ,&nbsp;Nadeem Muhammad ,&nbsp;Irshad Hussain","doi":"10.1016/j.sab.2025.107272","DOIUrl":"10.1016/j.sab.2025.107272","url":null,"abstract":"<div><div>Fly ash and bottom ash samples, three each, were collected from different industries of Punjab and analyzed to determine the physical attributes and heavy metals contents along with sodium, potassium, calcium, aluminum, magnesium, sulfur and chloride. Using multiple reagents, the AAS results indicate that Zn (22.597–385.0 ppm) is the most abundant element in both fly ash and bottom ash samples, followed by Cr (0.5–100.8 ppm), Ni (1.1–87.3 ppm), and Cu (2.0–23.5 ppm) while Cd and Pb are present in trace amounts, with Cd (0.6–1.2 ppm) and Pb (2.3–4.2 ppm) detected in any of the samples. Both Na and K are present in very low amounts i.e. &lt;2 ppm except in one sample of fly ash the concentration of Na reaches 2.25 ppm. Moisture content in all the samples is considerably high exceeding 34 %. Silica and alumina are found in significant amounts. XRF analysis confirmed permissible range of CaO, MgO, Fe<sub>2</sub>O<sub>3</sub>, SO<sub>3</sub>, and chloride. However, sample F had the greatest quantities of SiO₂, Fe₂O₃, MgO, and Al₂O₃. The impact of the leaching agent on the quantity of metal that leaches was also examined, and the findings indicate that there is no specific pattern to leaching, most metals leach in acidic rather than basic media. To explain data fluctuation throughout the heavy metal testing procedure, statistical techniques such PCA, probability plots, heatmap and cluster correlation using Wards method were also used. To mitigate potential health hazards, heavy metals should be leached off with aqua-regia before land filling, disposal, or future use.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107272"},"PeriodicalIF":3.2,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654560","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}
引用次数: 0
A study on the accurate classification of complex coal samples using Raman-XRF combined spectroscopy 拉曼- xrf联合光谱对复杂煤样精确分类的研究
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-11 DOI: 10.1016/j.sab.2025.107273
Zexin Hao , Jiaxuan Li , Junlong Gao , Ruonan Liu , Yong Wang , Lei Dong , Weiguang Ma , Lei Zhang , Peihua Zhang , Zhihui Tian , Yang Zhao , Wangbao Yin , Suotang Jia
{"title":"A study on the accurate classification of complex coal samples using Raman-XRF combined spectroscopy","authors":"Zexin Hao ,&nbsp;Jiaxuan Li ,&nbsp;Junlong Gao ,&nbsp;Ruonan Liu ,&nbsp;Yong Wang ,&nbsp;Lei Dong ,&nbsp;Weiguang Ma ,&nbsp;Lei Zhang ,&nbsp;Peihua Zhang ,&nbsp;Zhihui Tian ,&nbsp;Yang Zhao ,&nbsp;Wangbao Yin ,&nbsp;Suotang Jia","doi":"10.1016/j.sab.2025.107273","DOIUrl":"10.1016/j.sab.2025.107273","url":null,"abstract":"<div><div>Coal is one of the most important energy resources globally, and its classification and analysis are crucial for improving utilization efficiency, optimizing process design, and achieving cleaner usage. However, due to the complex composition of coal and significant differences in its physicochemical properties, traditional single-spectral detection techniques often struggle to simultaneously consider the information on organic molecular structures and inorganic components in coal sample classification, resulting in limited classification accuracy. To address this issue, this study proposed a combined detection technique based on Raman spectroscopy and X-ray fluorescence (XRF) spectroscopy, integrated with machine learning algorithms, to achieve precise classification of complex coal samples. Raman spectroscopy provided high sensitivity to the organic components of coal samples, focusing on molecular structures and aromatic group characteristics, while XRF spectroscopy revealed inorganic components through its rapid quantitative capabilities for multiple elements. The combination of these two types of spectra achieved a complementarity of organic and inorganic information, effectively enhancing the accuracy and stability of the classification. This study first conducted standard deviation (SD) and coefficient of variation (CV)analyses on the collected Raman and XRF spectral data to assess their stability. The results indicated that the Raman and XRF spectral data sets possessed good stability, providing a solid foundation for the classification study. Subsequently, various machine learning algorithms, including Support Vector Classifier (SVC) and Random Forest (RF), were employed for coal sample classification, with model parameters optimized through cross-validation grid search. The research demonstrated that the SVC model based on Raman-XRF fusion data significantly improved classification accuracy compared to single-spectral techniques, with increases of 5.95 % (Raman) and 4.76 % (XRF), thereby validating the advantages of Raman spectroscopy in detecting organic molecular structures and the efficient complementarity of XRF spectroscopy in chemical element analysis. This study not only enhances the classification accuracy of complex coal samples but also provides theoretical and technical support for online real-time detection of coal in complex environments within the coal industry.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"232 ","pages":"Article 107273"},"PeriodicalIF":3.2,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632196","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}
引用次数: 0
Outside Front Cover - Journal name, Cover image, Volume issue details, ISSN, Cover Date, Elsevier Logo and Society Logo if required 外部封面-期刊名称,封面图片,卷刊细节,ISSN,封面日期,爱思唯尔标志和学会标志(如果需要)
IF 3.2 2区 化学
Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-07-08 DOI: 10.1016/S0584-8547(25)00147-8
{"title":"Outside Front Cover - Journal name, Cover image, Volume issue details, ISSN, Cover Date, Elsevier Logo and Society Logo if required","authors":"","doi":"10.1016/S0584-8547(25)00147-8","DOIUrl":"10.1016/S0584-8547(25)00147-8","url":null,"abstract":"","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107262"},"PeriodicalIF":3.2,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144571898","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}
引用次数: 0
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