Spectrochimica Acta Part B: Atomic Spectroscopy最新文献_第4页

Enhanced repeatability and reproducibility in lunar analog material analysis using LIXS compared to LIBS 与LIBS相比，LIXS在月球模拟物质分析中的可重复性和再现性增强

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-24 DOI: 10.1016/j.sab.2025.107306

Nivethika Komathinathan , Kevin Kraft , Philipp Schuetz , Florian Kehl , Davide Bleiner

In-situ resource identification on extraterrestrial bodies is pivotal for space exploration and necessitates precise material characterization techniques. This study evaluates the comparative performance of Laser-Induced Soft X-ray and Extreme Ultraviolet (XUV) Spectroscopy (LIXS) and conventional Laser-Induced Breakdown Spectroscopy (LIBS) for this purpose. LIXS, designed to operate at shorter wavelengths and to detect signals in vacuum, aims to enhance extraplanetary exploration tools along with its environmental compatibility, particularly on the lunar surface. A key hypothesis of our study is that LIXS is more repeatable and reproducible compared to LIBS, which are known limitations of LIBS. This analysis includes the evaluation of repeatability and reproducibility for three prominent emission lines from lunar analogue samples as well as for the emission of aluminum from the same samples using both detection methods. The investigation reveals that a maximum relative standard deviation (RSD) for aluminum emission intensities of 11.1 % is achieved by LIXS and of 208.2 % by LIBS at equivalent energies, signifying notably enhanced repeatability. Additionally, LIXS exhibits up to eight times better reproducibility of aluminum emission intensities in diverse experimental setting conditions compared to LIBS. Signal-to-noise ratio analysis further underscores the advantages of noise reduction by LIXS, contributing to its better performance, establishing LIXS as a superior alternative with enhanced repeatability and reproducibility for resource identification in space exploration.

地外天体的原位资源识别是空间探索的关键，需要精确的材料表征技术。本研究评估了激光诱导软x射线和极紫外光谱（LIXS）和传统激光诱导击穿光谱（LIBS）在这方面的比较性能。LIXS的设计目的是在更短的波长下工作，并在真空中探测信号，旨在增强行星外探测工具及其环境兼容性，特别是在月球表面。我们研究的一个关键假设是LIXS比LIBS具有更高的可重复性和可重复性，这是LIBS已知的局限性。该分析包括评估来自月球模拟样品的三个突出发射线的可重复性和再现性，以及使用两种检测方法从相同样品中发射铝。结果表明，在等效能量下，LIXS法测得铝发射强度的最大相对标准偏差（RSD）为11.1%，LIBS法测得的最大相对标准偏差为208.2%，重复性显著提高。此外，与LIBS相比，LIXS在不同实验环境条件下对铝发射强度的再现性提高了8倍。信噪比分析进一步强调了LIXS降噪的优势，使其性能更好，确立了LIXS作为空间探索中资源识别的可重复性和再现性增强的优越替代方案。

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引用次数: 0

Enhancement of LIBS plasma in air with organic solvent vapors 有机溶剂蒸气对空气中LIBS等离子体的增强作用

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-24 DOI: 10.1016/j.sab.2025.107309

Yi You , Boyang Xue , Jens Riedel

Laser-induced breakdown spectroscopy (LIBS) offers versatile, field-deployable elemental analysis; however, compact, high-repetition-rate nanosecond laser systems typically face constraints in power consumption and size, often compromising emission intensity and thus analytical performance. We demonstrate a significant improvement in LIBS signals through the controlled introduction of common organic solvent vapors into a sheath gas, with a diode-pumped solid-state laser (1064 nm, 2–28 kHz repetition rate, 450–600-μJ pulse energy). Optical and acoustic diagnostics reveal up to ca. 40-fold enhancement of the N II emission line at 567 nm when ambient air serves as the analyte. Maximal enhancement occurs at intermediate repetition rates of ca. 15 kHz, particularly at pulse energies approaching the optical breakdown threshold; this observation suggests a viable strategy for operating LIBS at lower pulse energies and higher repetition rates. Enhancement effects scale jointly with both vapor pressure and ionization energy of the organic species, with acetone and toluene markedly outperforming methanol and isopropanol. These findings provide a rational foundation for significantly improving the analytical performance of portable LIBS instruments without exceeding platform-specific constraints.

激光诱导击穿光谱（LIBS）提供多功能、可现场部署的元素分析；然而，紧凑、高重复率的纳秒激光系统通常面临功耗和尺寸的限制，通常会影响发射强度，从而影响分析性能。利用二极管泵浦固体激光器（1064 nm， 2-28 kHz重复频率，450-600 μ j脉冲能量），将常见的有机溶剂蒸汽引入鞘气中，可以显著改善LIBS信号。光学和声学诊断显示，当环境空气作为分析物时，在567 nm处的N II发射线增强了约40倍。最大增强发生在大约15 kHz的中间重复频率，特别是在脉冲能量接近光学击穿阈值时；这一观察结果提示了在低脉冲能量和高重复率下操作LIBS的可行策略。强化效果与有机组分的蒸汽压和电离能共同作用，其中丙酮和甲苯的强化效果明显优于甲醇和异丙醇。这些发现为在不超出特定平台限制的情况下显著提高便携式LIBS仪器的分析性能提供了合理的基础。

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引用次数: 0

Size detection limits in single particle inductively coupled plasma mass spectrometry: Reconsidering the selection of dwell times 单粒子电感耦合等离子体质谱法的尺寸检测限：重新考虑停留时间的选择

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-24 DOI: 10.1016/j.sab.2025.107307

Isabel Abad-Alvaro, Eduardo Bolea, Francisco Laborda

Performance of single particle inductively coupled plasma mass spectrometry (SP-ICP-MS) methods is constrained by the characteristics of the instrumentation. The commercial availability of fast data acquisition quadrupole instruments, which allow the use of dwell times in the microsecond range rather than being restricted to milliseconds, was expected to improve the performance of the technique. When data acquisition frequency is increased, individual particles are recorded as transient signals consisting of multiple-reading events instead of one-reading pulses. Since particle events must be detected above the baseline noise, the highest intensity reading of a transient signal becomes a relevant parameter whose value decreases with decreasing dwell time, as the total intensity of a particle event is independent of the number of readings per event and thus of the selected dwell time. In this work, the effect of dwell time on the attainable size detection limits has been reconsidered, achieving minimum size detection limits when dwell times in the range of 200–500 μs were used, regardless of the baseline level. At such dwell times, particle events from small nanoparticles (e.g., 2–3 times the size detection limit) were recorded within 1–2 readings despite the duration of particle events, which was modified working in both standard and gas reaction modes. Under these conditions, free and proprietary software capable of handling multiple-reading events allowed to process successfully the SP-ICP-MS data independently of the dwell time applied.

单粒子电感耦合等离子体质谱（SP-ICP-MS）方法的性能受到仪器本身特性的制约。快速数据采集四极杆仪器的商业可用性，允许使用停留时间在微秒范围内，而不是局限于毫秒，预计将提高该技术的性能。当数据采集频率增加时，单个粒子被记录为由多个读取事件组成的瞬态信号，而不是单读取脉冲。由于必须在基线噪声之上检测粒子事件，因此瞬态信号的最高强度读数成为一个相关参数，其值随着停留时间的减少而减小，因为粒子事件的总强度与每个事件的读数数量无关，因此与所选择的停留时间无关。在这项工作中，重新考虑了停留时间对可达到的尺寸检测限的影响，当停留时间在200-500 μs范围内时，无论基线水平如何，都可以获得最小的尺寸检测限。在这样的停留时间内，小纳米颗粒（例如，2-3倍于检测极限大小）的颗粒事件在1-2个读数内被记录下来，尽管颗粒事件持续时间很长，但在标准和气体反应模式下都进行了修改。在这些条件下，能够处理多个读取事件的免费专有软件允许独立于应用的停留时间成功处理SP-ICP-MS数据。

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引用次数: 0

Improved signal stability in inductively coupled plasma–atomic emission spectrometry through use of tandem spray chambers and surfactant addition 通过使用串联喷雾室和添加表面活性剂改善电感耦合等离子体-原子发射光谱的信号稳定性

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-24 DOI: 10.1016/j.sab.2025.107339

George C.-Y. Chan , Gary M. Hieftje

A search for causes of intermittent mid-term (about two hours) instability in emission signals from an inductively coupled plasma led to adoption of a tandem spray-chamber arrangement and subsequently to use of a surfactant (Triton X-100) to mitigate the remaining and newly found instabilities. Through a series of investigations, abrupt signal excursions in the tandem setup were traced to droplet coagulation and drainage inside the glass tube that connected the two spray chambers. However, the signal shifts were not the result of sample-solution release directly but rather to the influence of the underlying factors on plasma behavior. Experiments tailored to the study included not only examination of temporal signal behavior but also collection of long-term videos and measurement of radiofrequency characteristics of the plasma. The addition of a surfactant, Triton X-100, for signal-stability improvement is applicable not only to systems that employ tandem spray chambers but also to conventional single Scott-type chamber arrangements. Further, use of the surfactant was unsuccessful in overcoming “acid effects”, either of the steady-state or transient nature, and did not alter plasma background or analyte signals significantly.

为了寻找电感耦合等离子体发射信号中间歇性中期（约两小时）不稳定的原因，采用了串联喷射室布置，随后使用表面活性剂（Triton X-100）来减轻剩余的和新发现的不稳定性。通过一系列的研究，在串联装置中突然的信号偏移被追踪到液滴在连接两个喷雾室的玻璃管内的凝固和排出。然而，信号移位不是样品-溶液释放的直接结果，而是潜在因素对等离子体行为的影响。为研究量身定制的实验不仅包括对时间信号行为的检查，还包括收集长期视频和测量等离子体的射频特性。添加表面活性剂Triton X-100可以改善信号稳定性，不仅适用于采用串联喷雾室的系统，也适用于传统的单scott型喷雾室布置。此外，表面活性剂的使用无法克服“酸效应”，无论是稳态还是瞬态性质，并且没有显着改变等离子体背景或分析物信号。

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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 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-24 DOI: 10.1016/S0584-8547(25)00322-2

引用次数: 0

Arc discharge-assisted enhancement of femtosecond LIBS for improved sensitivity in trace Cu detection in aqueous solutions 电弧放电辅助增强飞秒LIBS对水溶液中痕量铜检测的灵敏度

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-23 DOI: 10.1016/j.sab.2025.107445

Xin Yu , Yuanfei Jiang , Hongxia Qi , Jianhui Han , Anmin Chen , Mingxing Jin

This study combines arc discharge with femtosecond laser-induced breakdown spectroscopy (fs-LIBS) to investigate the time-integrated and time-resolved spectra of aluminum atoms and AlO molecules in aluminum targets. A dried droplet method was further employed to analyze the emission spectra and calibration curves of Cu in aqueous solutions. Under arc-assisted fs-LIBS, at a laser energy of 0.5 mJ, the spectral enhancement factors reached up to 14 and 5 for Al and AlO, respectively. Vibrational temperatures of AlO were calculated as functions of laser energy and detection delay, showing consistently higher values in the presence of arc discharge. For Cu detection, the results revealed that, at a laser energy of 1 mJ, arc-assisted fs-LIBS reduced the limit of detection (LOD) of Cu (I) at 324.75 nm from 187 ng/mL to 25 ng/mL, and at 327.40 nm from 191 ng/mL to 31 ng/mL—corresponding to an improvement of ∼7 and 6-fold respectively over conventional fs-LIBS. The correlation coefficient (R²) of the calibration curve also improved, from 0.949 to 0.951 at 324.75 nm and from 0.896 to 0.957 at 327.40 nm. These results indicate that at relatively low laser energy, arc discharge-assisted fs-LIBS not only enhances the detection sensitivity of Al and AlO species, but also significantly improves the analytical performance of trace Cu in liquids, thereby expanding the applicability of femtosecond LIBS in high-sensitivity spectroscopic analysis.

本研究将电弧放电与飞秒激光诱导击穿光谱（fs-LIBS）相结合，研究了铝靶中铝原子和AlO分子的时间积分和时间分辨光谱。采用干滴法分析了水溶液中Cu的发射光谱和标定曲线。在电弧辅助fs-LIBS下，激光能量为0.5 mJ时，Al和AlO的光谱增强因子分别达到14和5。计算了激光能量和检测延迟对AlO振动温度的影响，结果表明电弧放电时的振动温度始终较高。对于Cu的检测，结果表明，在激光能量为1 mJ时，电弧辅助fs-LIBS将Cu (I)在324.75 nm处的检出限（LOD）从187 ng/mL降低到25 ng/mL，将327.40 nm处的检出限（LOD）从191 ng/mL降低到31 ng/mL，分别比传统fs-LIBS提高了约7倍和6倍。校正曲线的相关系数（R2）在324.75 nm处由0.949提高到0.951，在327.40 nm处由0.896提高到0.957。这些结果表明，在相对较低的激光能量下，电弧放电辅助fs-LIBS不仅提高了Al和AlO的检测灵敏度，而且显著提高了液体中痕量Cu的分析性能，从而扩大了飞秒LIBS在高灵敏度光谱分析中的适用性。

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引用次数: 0

Sulfur quantification by LIBS using CS molecular emissions in synthetic and plant-based samples under atmospheric conditions 大气条件下合成样品和植物样品中CS分子发射的LIBS硫定量

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-19 DOI: 10.1016/j.sab.2025.107427

Mariane Brunelli dos Santos , Lucas Lanceni Galli , Paulino Ribeiro Villas-Boas

Laser-induced breakdown spectroscopy (LIBS) is a versatile technique for rapid elemental analysis. However, quantifying sulfur (S) by LIBS remains challenging due to the weakness of S atomic lines in the near-infrared and the strong atmospheric absorption of its deep-ultraviolet lines. This study demonstrates that molecular emissions from carbon monosulfide (CS), specifically the band centered at 257.6 nm, provide measurable analytical signals for S quantification without the need for vacuum systems or deep ultraviolet optics. Synthetic samples and plant-based certified reference materials doped with varying S concentrations were analyzed under ambient air conditions. A linear regression model based on baseline-corrected CS band intensities exhibited significant linearity for the synthetic samples (

R^{2} = 0.97

, RMSE = 3.1 wt% S, LOD = 11.5 wt% S) and high linearity for the plant-based samples within the quantification range (

R^{2} = 0.83

, RMSE = 2.3 wt% S, LOD = 3.1 wt% S). These results are comparable to previously reported LODs obtained from S atomic lines in soil- and alumina-based matrices under controlled conditions. The findings confirm that CS molecular emissions enable practical, cost-effective S quantification by LIBS under atmospheric conditions, supporting applications in environmental and agricultural diagnostics of carbon-rich matrices.

激光诱导击穿光谱（LIBS）是一种快速元素分析的通用技术。然而，由于硫原子谱线在近红外波段较弱，而其深紫外谱线在大气中吸收较强，因此利用LIBS定量硫原子谱线仍然具有挑战性。该研究表明，单硫化碳（CS）的分子发射，特别是以257.6 nm为中心的波段，为S定量提供了可测量的分析信号，而无需真空系统或深紫外光学器件。在环境空气条件下分析了不同浓度S掺杂的合成样品和植物基认证标准物质。基于基线校正的CS波段强度的线性回归模型对合成样品具有显著的线性关系（R2=0.97, RMSE = 3.1 wt% S, LOD = 11.5 wt% S），对定量范围内的植物样品具有较高的线性关系（R2=0.83, RMSE = 2.3 wt% S, LOD = 3.1 wt% S）。这些结果与以前报道的在受控条件下从土壤和铝基基质中的S原子线获得的lod相当。研究结果证实，CS分子排放能够在大气条件下通过LIBS进行实际的、具有成本效益的S量化，支持在富碳基质的环境和农业诊断中的应用。

{"title":"Sulfur quantification by LIBS using CS molecular emissions in synthetic and plant-based samples under atmospheric conditions","authors":"Mariane Brunelli dos Santos , Lucas Lanceni Galli , Paulino Ribeiro Villas-Boas","doi":"10.1016/j.sab.2025.107427","DOIUrl":"10.1016/j.sab.2025.107427","url":null,"abstract":"<div><div>Laser-induced breakdown spectroscopy (LIBS) is a versatile technique for rapid elemental analysis. However, quantifying sulfur (S) by LIBS remains challenging due to the weakness of S atomic lines in the near-infrared and the strong atmospheric absorption of its deep-ultraviolet lines. This study demonstrates that molecular emissions from carbon monosulfide (CS), specifically the band centered at 257.6 nm, provide measurable analytical signals for S quantification without the need for vacuum systems or deep ultraviolet optics. Synthetic samples and plant-based certified reference materials doped with varying S concentrations were analyzed under ambient air conditions. A linear regression model based on baseline-corrected CS band intensities exhibited significant linearity for the synthetic samples (<span><math><mrow><msup><mrow><mi>R</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>=</mo><mn>0</mn><mo>.</mo><mn>97</mn></mrow></math></span>, RMSE = 3.1 wt% S, LOD = 11.5 wt% S) and high linearity for the plant-based samples within the quantification range (<span><math><mrow><msup><mrow><mi>R</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>=</mo><mn>0</mn><mo>.</mo><mn>83</mn></mrow></math></span>, RMSE = 2.3 wt% S, LOD = 3.1 wt% S). These results are comparable to previously reported LODs obtained from S atomic lines in soil- and alumina-based matrices under controlled conditions. The findings confirm that CS molecular emissions enable practical, cost-effective S quantification by LIBS under atmospheric conditions, supporting applications in environmental and agricultural diagnostics of carbon-rich matrices.</div></div>","PeriodicalId":21890,"journal":{"name":"Spectrochimica Acta Part B: Atomic Spectroscopy","volume":"237 ","pages":"Article 107427"},"PeriodicalIF":3.8,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840085","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

Determination of trace elements in Inconel718 by non-weighing micro-reaction high-resolution inductively coupled plasma mass spectrometry 非称重微反应高分辨率电感耦合等离子体质谱法测定Inconel718中的微量元素

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-18 DOI: 10.1016/j.sab.2025.107429

Dandan Su , Xuejing Shen , Jingyu Hu , Yunhai Jia , Suibin Luo , Haizhou Wang

As a newly proposed green and efficient method, non-weighing micro-reaction method has been preliminarily applied using ICP-OES. To further improve the detection limits, the non-weighing micro-reaction method was combined with high-resolution inductively coupled plasma mass spectrometry (HR-ICP-MS). The quantification of trace elements in Inconel718 (IN718) was studied. Potential mass spectral interferences were evaluated, and optimal resolution settings and mass-to-charge ratios (m/z) were selected. Different quantification methodologies were investigated and compared to establish a robust calibration strategy. The feasibility of substituting certified reference materials (CRMs) with standard solutions to draw calibration was also examined. The minimization of sample weights substantially reduced reagent and water consumption. Consequently, accurate analysis of B, P, Mn, Co, Cu, Ga, As, In, Sn, Sb, Hf, Ta, Tl, Pb, and Bi was performed, with limits of detection (LODs) and limits of quantification (LOQs) reaching the μg/g level. Excellent experimental precision was demonstrated with relative standard deviations (RSDs) consistently below 25 %, most of which were less than 10 %. The established quantitative method demonstrates its broader application potential in analytical chemistry. The unique capabilities of HR-ICP-MS were leveraged to significantly improve the detection limits of non-weighing micro-reaction method, thereby expanding its applicability. Furthermore, the green and efficient nature of this pretreatment makes it a valuable reference for low-pollution and high-efficiency wet chemical analysis.

不称重微反应法作为一种绿色高效的新方法，已初步应用于ICP-OES。为进一步提高检测限，将非称重微反应法与高分辨率电感耦合等离子体质谱法（HR-ICP-MS）相结合。对Inconel718 （IN718）中微量元素的定量进行了研究。评估了潜在的质谱干扰，并选择了最佳分辨率设置和质荷比（m/z）。研究并比较了不同的定量方法，以建立稳健的校准策略。研究了用标准溶液代替标准物质进行图纸标定的可行性。样品重量的最小化大大减少了试剂和水的消耗。结果表明，B、P、Mn、Co、Cu、Ga、As、In、Sn、Sb、Hf、Ta、Tl、Pb、Bi的检测限（lod）和定量限（loq）均达到μg/g。实验精度高，相对标准偏差（rsd）均小于25%，多数小于10%。所建立的定量方法在分析化学中具有广泛的应用潜力。利用HR-ICP-MS的独特功能，显著提高了非称重微反应法的检出限，扩大了其适用性。该预处理技术绿色高效，为低污染、高效的湿法化学分析提供了有价值的参考。

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引用次数: 0

A Monte Carlo–driven genetic algorithm and digital twin approach for quantitative X-ray fluorescence spectroscopy 定量x射线荧光光谱的蒙特卡罗驱动遗传算法和数字孪生方法

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-16 DOI: 10.1016/j.sab.2025.107428

Allison O’Brien , Samuel Webb , Rebecca Abergel

Traditional X-ray fluorescence (XRF) quantification approaches often rely on spectral fitting and simplified attenuation models, which can introduce systematic errors for thick, heterogeneous, or geometry-dependent samples. Here we present a genetic algorithm (GA) framework, coupled with Monte Carlo (MC) radiation transport, that applies evolutionary optimization to both composition estimation and experimental parameter selection. Using Geant4 simulations as physics-accurate references, the GA iteratively optimizes elemental fractions and beam conditions based on spectral agreement.

The composition GA consistently converges for simulated samples containing up to seven elements, outperforming random sampling and maintaining accuracy in low-information scenarios. An experiment-planning GA improves spectral quality by adjusting excitation energy, yielding more than an 80% increase in peak signal-to-noise ratio. Combined in a digital twin approach, the two stages reduce mean absolute error by 14.5% while refining experimental setup. Parallelization studies on high performance computing systems demonstrate that optimized multiprocessing and multithreading halve runtime, enabling scalability to larger problem sizes.

This work demonstrates genetic algorithm-driven optimization with MC simulations as a powerful digital twin framework for XRF, enhancing both experimental planning and post-experimental analysis.

传统的x射线荧光（XRF）定量方法通常依赖于光谱拟合和简化的衰减模型，这可能会对厚的、非均匀的或几何相关的样品引入系统误差。在这里，我们提出了一个遗传算法（GA）框架，结合蒙特卡罗（MC）辐射输运，将进化优化应用于成分估计和实验参数选择。使用Geant4模拟作为物理精确参考，遗传算法迭代优化元素分数和基于光谱一致性的光束条件。对于包含多达七个元素的模拟样本，组合遗传算法始终收敛，优于随机抽样，并在低信息场景中保持准确性。实验规划遗传算法通过调节激发能量来提高光谱质量，使峰值信噪比提高80%以上。结合数字孪生方法，两个阶段在改进实验设置的同时减少了14.5%的平均绝对误差。对高性能计算系统的并行化研究表明，优化后的多处理和多线程使运行时减半，从而使可伸缩性能够适用于更大的问题规模。这项工作展示了遗传算法驱动的优化与MC模拟作为XRF的强大数字孪生框架，增强了实验计划和实验后分析。

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引用次数: 0

Elemental analysis of healthy and pathological human vertebrae using laser-induced breakdown spectroscopy and inductively coupled plasma optical emission spectroscopy 使用激光诱导击穿光谱和电感耦合等离子体发射光谱对健康和病理人体椎骨进行元素分析

IF 3.8 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy

Pub Date : 2025-12-11 DOI: 10.1016/j.sab.2025.107426

H. Sobral , M. Joaquín Robles-Ortiz , C. Márquez-Herrera , Carla García-Ramos , Alejandro A. Reyes-Sanchez

In this study, the elemental composition of human vertebrae obtained from surgical procedures and biopsies was investigated using Laser-Induced Breakdown Spectroscopy (LIBS) and Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES). A total of 23 samples were analyzed, including healthy controls, and specimens diagnosed with cancer and chronic osteomyelitis. ICP-OES was applied to larger samples, and these data were used to predict the composition of the entire set through LIBS combined with artificial neural networks. The results revealed a significant reduction in the Ca/P ratio concentration in cancer samples, suggesting disorganized mineralization. In addition, elevated concentrations of several trace elements, namely Zn, Ba, Fe, and Cu, were detected in patients diagnosed with cancer and chronic inflammation, which may be associated with regenerative or osteoblastic activity. These findings demonstrate the potential of LIBS to detect alterations in pathological human vertebral tissue with high sensitivity, even in biopsies weighing only a few milligrams.

在这项研究中，使用激光诱导击穿光谱（LIBS）和电感耦合等离子体光学发射光谱（ICP-OES）研究了从外科手术和活检中获得的人类椎骨的元素组成。总共分析了23个样本，包括健康对照，以及诊断为癌症和慢性骨髓炎的样本。ICP-OES应用于更大的样本，这些数据通过LIBS结合人工神经网络预测整个集合的组成。结果显示癌样中Ca/P比值浓度显著降低，表明矿化无序。此外，在诊断为癌症和慢性炎症的患者中检测到几种微量元素的浓度升高，即Zn， Ba， Fe和Cu，这可能与再生或成骨细胞活性有关。这些发现表明，LIBS具有高灵敏度检测病理人类椎组织变化的潜力，即使在仅重几毫克的活组织检查中也是如此。

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引用次数: 0