Spectrochimica Acta Part B: Atomic Spectroscopy最新文献

{"title":"Automated line identification for atomic spectroscopy (ALIAS): Application to LIBS imaging data processing","authors":"Clément Noël ,&nbsp;Lana Neoričić ,&nbsp;César Alvarez-Llamas ,&nbsp;Alexandre Cugerone ,&nbsp;Cécile Fabre ,&nbsp;Ludovic Duponchel ,&nbsp;Vincent Motto-Ros","doi":"10.1016/j.sab.2025.107255","DOIUrl":"10.1016/j.sab.2025.107255","url":null,"abstract":"<div><div>Micro LIBS (laser-induced breakdown spectroscopy) imaging has experienced rapid growth in recent years, enabling the generation of increasingly large and complex datasets. One of the main challenges today lies in data processing, which can be extremely complex and time-consuming. In this article, we propose a new method for automatically identifying emission lines and associated elements in LIBS spectra. This work is part of LIBS imaging data processing, aimed at interpreting averaged spectra from various significant regions of the studied sample. The proposed methodology, named ALIAS (Automated Line Identification for Atomic Spectroscopy), operates by using multiple defined coefficient to find similarities between an acquired spectrum and a theoretical one derived from a simplified plasma model. The comprehensive methodology and the sequential stages of ALIAS—including peak detection, synthetic spectrum generation, intensity threshold determination, similarity coefficient computation, decision-making, and probabilistic assessment—are meticulously detailed. ALIAS's performance is then assessed across several real-world cases that present commonly encountered challenges. This study highlights the efficiency and robustness of the ALIAS method, facilitating a high degree of automation in data processing—an enduring bottleneck that continues to hinder the widespread adoption of LIBS-based imaging technology.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107255"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297828","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":"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)00128-4","DOIUrl":"10.1016/S0584-8547(25)00128-4","url":null,"abstract":"","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"230 ","pages":"Article 107243"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298199","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":"Spectrochimica Acta Part B Special Issue on the 19th international conference on total reflection X-ray fluorescence analysis and related methods (TXRF-2023)","authors":"Ursula Elisabeth Adriane Fittschen,&nbsp;Joanna Kolny-Olesiak","doi":"10.1016/j.sab.2025.107253","DOIUrl":"10.1016/j.sab.2025.107253","url":null,"abstract":"","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107253"},"PeriodicalIF":3.2,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297829","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":"Resonance ionization mass spectrometry of nickel odd-parity autoionization states","authors":"Zhang Jun-Yao ,&nbsp;Xiong Jing-Yi ,&nbsp;Zhou Hong-Ru ,&nbsp;Zhu Cai-Hua ,&nbsp;Sun Huai-Miao ,&nbsp;Wang Li-De ,&nbsp;Chai Jun-Jie ,&nbsp;Li Yun-Fei","doi":"10.1016/j.sab.2025.107249","DOIUrl":"10.1016/j.sab.2025.107249","url":null,"abstract":"<div><div>Efficient photoionization in isotope separation and laser ion source requires detailed characterization of autoionization states. This study presents a comprehensive investigation of nickel autoionization spectra via resonance ionization mass spectrometry (RIMS) to advance multi-color multi-step photoionization techniques. The three-color excitation scheme populates atoms into target high-lying excited states with the 3<em>d</em>⁸4<em>s</em>(⁴F)5<em>s</em> configuration in the 48,000–52,050 cm⁻¹ range, followed by systematic autoionization scanning in the 64,600–68,700 cm⁻¹ range. We identified 170 odd-parity autoionization states, including 150 previously unreported states. Spurious peaks arising from unintended transitions were eliminated through cross-validation of spectra from multiple scanning pathways and λ₂-blocked experiments. Precise characterization of energy positions, peak asymmetry and full width at half-maximum (FWHM) values was determined through Fano fitting. Remarkable consistency was observed for energy positions with literature data. Angular momenta (<em>J</em>) of 161 states were assigned using Δ<em>J</em> = 0, ±1 selection rules, with the majority exhibiting <em>J</em> = 4 or 5. These states are characterized by narrow FWHM (&lt; 1 cm⁻¹) and significant clustering in the target energy range. The strongest transitions were characterized for enhanced photoionization cross-sections in laser isotope separation. This research substantially expands the nickel autoionization spectral database.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107249"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223254","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":"Quantitative elemental analysis of magnesium alloys using calibration-cree femtosecond laser-ablation spark-induced breakdown spectroscopy (CF-fs-LA-SIBS)","authors":"Xiaoyong He ,&nbsp;Liwen Hu ,&nbsp;Wanyan Cheng ,&nbsp;Jun Quan ,&nbsp;Yarui Wang ,&nbsp;Hongcheng Wang","doi":"10.1016/j.sab.2025.107242","DOIUrl":"10.1016/j.sab.2025.107242","url":null,"abstract":"<div><div>This work aimed to address the limitations of traditional methods in the elemental analysis of magnesium alloys. The femtosecond laser-ablation spark-induced breakdown spectroscopy (fs-LA-SIBS) technique combined with the calibration-free (CF) quantitative analysis method was employed. By optimizing experimental parameters, including discharge capacitance, voltage, resistance, laser single-pulse energy, and delay time, the spectral signal intensity and stability were enhanced. The limits of detection for various elements were determined. Through the CF method, the electron density and plasma temperature were calculated, and the quantitative analysis of multiple elements in standard magnesium alloy samples was carried out. The results showed relative errors within 30 % for most elements (e.g., Al: 3.9 %, Zn: 3.3 %), indicating high precision and stability in the elemental analysis of magnesium alloys.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107242"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255223","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":"Empirical portable x-ray fluorescence quantification limits and accuracies for 28 elements within 1942 diverse geological standards using open-source machine learning","authors":"Cai R. Ytsma ,&nbsp;M. Darby Dyar ,&nbsp;Kate Lepore ,&nbsp;Jane C. Watts ,&nbsp;Josephine L. King","doi":"10.1016/j.sab.2025.107241","DOIUrl":"10.1016/j.sab.2025.107241","url":null,"abstract":"<div><div>Portable X-Ray Fluorescence (pXRF) instruments are commonly used to quantify elements within materials due to their portability and quick results using a fundamental parameters approach and a data library. Results can also be customized by assembling alternative data libraries instead of the included calibrations that are typically provided with such systems. In contrast, this paper presents an alternate approach to the standard fundamental parameters (FP) protocol. We instead empirically quantify elemental abundances directly from pXRF spectra using multivariate (MVA) methods trained on 1942 geochemical standards. Prediction accuracies (RMSE-P) and limits of quantification (LOQ) are presented for six major (Al₂O₃, CaO, Fe₂O₃, MgO, SiO₂, TiO₂), two minor (MnO, P₂O₅), and 20 trace elements (As, Bi, Cr, Cu, Mo, Nb, Ni, Pb, Rb, SO₃, Sn, Sr, Ta, Th, U, V, W, Y, Zn, Zr). Partial least squares (PLS) regression was chosen as the optimal MVA method from five other linear methods (ElasticNet, Ridge, OMP, PCR, LASSO). The resultant MVA models have accuracies comparable to instrument-based FP calibrations, and are more sensitive to low concentrations. This work demonstrates a powerful and adaptable open-source method for quantifying elements using XRF spectra that should be considered as a viable alternative to traditional FP approaches. The large and diverse geochemical dataset used here is made publicly available to encourage further study and combination of datasets with calibration transfer.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107241"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314205","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":"Fate of laser-induced plasma material: Particle formation and re-deposition effects in micro-LIBS scanning applications","authors":"Vincent Motto-Ros ,&nbsp;Frederic Pelascini ,&nbsp;Marcella Dell'Aglio ,&nbsp;Alessandro De Giacomo","doi":"10.1016/j.sab.2025.107240","DOIUrl":"10.1016/j.sab.2025.107240","url":null,"abstract":"<div><div>This paper aims to investigate the fate of ablated material during LIBS imaging and assess the potential impact of re-deposited material on the sample's elemental quantification. A standard brass alloy (80/20 % Cu/Zn) embedded in pure epoxy resin was used as the sample for this study. The particles produced during the LIBS imaging experiment were collected over a large area, spanning several millimeters, and analyzed using High-Resolution Optical Microscopy and Scanning Electron Microscopy. Time-resolved Laser-Induced Plasma images were utilized to interpret the particles distribution, revealing two distinct groups —nanoparticles and microparticles—after plasma extinction. Based on these observations, the effects of plasma condensation, plasma charging, and shockwave transport on the ablated material are discussed. Finally, the impact of re-deposited particles on elemental analysis during LIBS imaging is critically examined.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"230 ","pages":"Article 107240"},"PeriodicalIF":3.2,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147008","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":"A 3-D simulation model for X-ray path length and yield variation in micro-PIXE analysis of rough surfaces","authors":"Ebrahim Gholami Hatam","doi":"10.1016/j.sab.2025.107238","DOIUrl":"10.1016/j.sab.2025.107238","url":null,"abstract":"<div><div>A crucial aspect of PIXE/XRF analysis is accurately modeling the behavior of emitted X-rays as they traverse the sample, significantly influencing the intensity and detectability of the X-rays. This study presents a comprehensive simulation program designed to model surface topography and calculate X-ray path lengths in 1-D, 2-D, and 3-D views of samples. The model is applied to Micro-PIXE analysis and integrates key physical parameters, including stopping power, X-ray production cross-section, photon attenuation, and local photon creation to estimate the correct X-ray intensity map. Additionally, the simulation accounts for severe surface roughness, where X-rays may exit and re-enter the sample multiple times along their trajectory toward the spectrometer. The X-ray path length and its effect on the accumulated X-ray yield are calculated on both mathematical surface topography and experimental data obtained from Micro-PIXE using a four-segment silicon drift detector (SDD), revealing a remarkable correlation that underscores the importance of detailed X-ray path length calculations. By demonstrating the impact of path length on the accumulated X-ray yield for rough surfaces of varying microscale, this approach could enhance the accuracy of X-ray intensity predictions, leading to more precise elemental composition analysis in X-ray spectroscopy techniques.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"230 ","pages":"Article 107238"},"PeriodicalIF":3.2,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147007","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 a novel field micro-sampling technique using a tandem p-LIBS – particle recovery module: Application to calcium carbonate samples for 230Th/238U dating","authors":"M. Boccas ,&nbsp;J. Maréchal ,&nbsp;A.-L. Ronzani ,&nbsp;F. Claverie ,&nbsp;E. Pons-Branchu ,&nbsp;M. Maguregui ,&nbsp;C. Pécheyran","doi":"10.1016/j.sab.2025.107239","DOIUrl":"10.1016/j.sab.2025.107239","url":null,"abstract":"<div><div>One of the most challenging aspects of studying prehistoric cave walls is the sampling step which, despite extensive precautions, often falls short of meeting curators’ requirements. Sampling is ideally avoided or accepted only under micro-invasive conditions. This challenge is particularly significant in dating prehistoric rock painting, as laboratory analyses require direct sampling of the painting. The uranium-thorium geo-chronometer offers an interesting alternative, as it allows to estimate the age of a painting without targeting it directly. Instead, it focuses on the precipitated carbonate, known as speleothems, which are abundant in their surroundings and may even overlay rock painting. The sampling step remains nevertheless a challenge, primarily because precise sampling is required, and because these analyses typically require at least mg-sized samples in optimal conditions. In this study, we modified a portable Laser Induced Breakdown Spectrometer (LIBS) to incorporate an induced particle collection module. Additionally, we developed an ablation strategy to remove approximately 1mg of material from calcium carbonate samples, including limestone slab, speleothems, and corals, producing square-based pyramidal ablation craters with maximal dimensions of about 900 x 900 x 700 μm (length x width x depth). Evaluation of the efficiency of the collection modules revealed a high recovery rate of nearly 80% of the total ablated mass. This sampling protocol was additionally applied to two known samples for which U/Th ages were determined after MC-ICP-MS analyses. Calculated U/Th ages were in good agreement with their expected values, suggesting that the proposed sampling methodology could offer a novel mean for micro-invasive investigations in carbonate caves and shelters.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"231 ","pages":"Article 107239"},"PeriodicalIF":3.2,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270683","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 minor and trace elements in human hair - an interlaboratory comparison","authors":"Dariusz Banaś ,&nbsp;Aldona Kubala-Kukuś ,&nbsp;Ilona Stabrawa ,&nbsp;Karol Szary ,&nbsp;Jolanta Wudarczyk-Moćko ,&nbsp;Paweł Jagodziński ,&nbsp;Grzegorz Wesołowski ,&nbsp;Stanisław Góźdź ,&nbsp;Joanna Chwiej ,&nbsp;Paweł Wróbel ,&nbsp;Eva Marguí ,&nbsp;Jasna Jablan ,&nbsp;Sofia Pessanha ,&nbsp;Hagen Stosnach ,&nbsp;Laura Borgese","doi":"10.1016/j.sab.2025.107236","DOIUrl":"10.1016/j.sab.2025.107236","url":null,"abstract":"<div><div>This article discusses the results of an interlaboratory comparison for the analysis of elemental concentration in human hair samples as an example of a human biological material. The analysis concerned the determination of the content of the following elements: P, S, Cl, K, Ca, Ti, Cr, Mn, Fe, Co, Ni, Cu, Zn, As, Se, Br, Rb, Sr, Mo, Pb and Hg. Six laboratories from five countries (Poland, Germany, Spain, Portugal, and Croatia) participated in the interlaboratory comparison and performed the analyses using the following methods: TXRF (three laboratories), μ-EDXRF (one laboratory), ICP-OES (one laboratory), and ICP-MS (two laboratories). The statistical analysis of the results was performed separately for the TXRF measurements and also including the results obtained using other measurement techniques. The element concentrations obtained by TXRF cover wide range from about 0.2 mg/kg (Mn As Se Rb Sr Pb) to 37,000 mg/kg (S). Additionally, for the TXRF technique, the detection limits (from 0.1 mg/kg to 20–80 mg/kg (the lightest element P)) as well as the intra-day (from 0.2 % to 22 %) and inter-day (from 0.3 % to 19 %) precisions were estimated. For identification and rejection of outliers the Dixon's and the Grubbs' tests were applied. For the remaining results the consensus mean values and standard deviations of element concentrations were calculated. Next, these parameters were used to determine the z-scores for concentration of each element ranging in the interval − 2 ≤ z ≤ 2. In order to compare the dispersion of results, coefficients of variation were determined. It was shown, that the value of variation coefficient depends on the studied element and its concentration in the sample. The obtained results made it possible to estimate the reproducibility of elemental analysis of hair samples performed using various methods in a wide range of atomic numbers and element contents.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"230 ","pages":"Article 107236"},"PeriodicalIF":3.2,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123469","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}