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Modular and Automated Workflow for Streamlined Raman Signal Analysis 简化拉曼信号分析的模块化和自动化工作流程
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-09-02 DOI: 10.1002/jrs.70042
Mykyta Kizilov, Vsevolod Cheburkanov, Joseph Harrington, Vladislav V. Yakovlev

Raman spectroscopy is a powerful tool for material characterization. However, careful preprocessing is required for the identification and handling of noise, baseline drift, and random spikes. This paper presents a comprehensive approach to generating and preprocessing Raman spectra. Additionally, we describe methods for fitting Voigt peaks to the spectrum to determine peak parameters. The effectiveness of these methods is demonstrated using both synthetic and real Raman spectra, with code provided in an open-source GitHub repository.

拉曼光谱是材料表征的有力工具。然而,需要仔细的预处理来识别和处理噪声、基线漂移和随机尖峰。本文提出了一种生成和预处理拉曼光谱的综合方法。此外,我们描述了将Voigt峰拟合到光谱以确定峰参数的方法。这些方法的有效性通过合成拉曼光谱和真实拉曼光谱进行了验证,并在开源的GitHub存储库中提供了代码。
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引用次数: 0
Raman Spectra of Natural Carbonaceous Materials and Associated Minerals From the Kular Range (Yakutia, Russia) 俄罗斯雅库特Kular山脉天然碳质物质及其伴生矿物的拉曼光谱
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-20 DOI: 10.1002/jrs.70040
Tatyana N. Moroz, Sergey M. Zhmodik, Howell G. M. Edwards, Sergey V. Goryainov, Petr O. Ivanov

Carbonaceous materials (CMs) in black-shale rock specimens from the Kular Range, Sakha Republic, Yakutia, Russia, were investigated by micro-Raman spectroscopy. Studies of CM in Permian rock samples from the Ulakhan-Sis anticline collected from various boreholes in the Kular gold-bearing area, and CM in nodular monazite (NM) samples from alluvial sediments of different creeks of the Yana River basin revealed similar spectral features. Micro-Raman spectra excited at a wavelength of 532 nm exhibited characteristic CM bands together with bands of quartz, muscovite, anatase, rutile, carbonate, and pyrite. In the first-order Raman spectra of CM, G-bands were observed in the wavenumber range of ~1584–1597 cm−1, and D1 bands at ~1347–1351 cm−1 for black shale specimens, whereas for NM, G bands appeared between ~ 1572 cm−1 and 1594 cm−1, and D1 bands between ~1340 cm−1 and 1351 cm−1. NM grains consist of monazite containing numerous mineral inclusions of various sizes (from several to 10–20 μm). The Raman spectral characteristics of these associated minerals are discussed. Temperature ranges for metamorphic transformations derived from the Raman data are estimated to be 300–360 °C for CM bedrock and 346–430 °C for CM NM.

用微拉曼光谱研究了俄罗斯雅库特萨哈共和国Kular山脉黑色页岩样品中的碳质物质。在库拉金矿区不同钻孔采集的乌拉汗-西斯背斜二叠系岩石样品中的CM,以及雅纳河流域不同流域冲积物中结核性独辉石(NM)样品中的CM,均显示出相似的光谱特征。532 nm激发的微拉曼光谱显示出典型的CM波段,石英、白云母、锐钛矿、金红石、碳酸盐和黄铁矿也有相应的波段。在CM的一阶拉曼光谱中,G波段出现在~1584 ~ 1597 CM−1的波数范围内,D1波段出现在~1347 ~ 1351 CM−1的波数范围内,而NM的G波段出现在~ 1572 ~ 1594 CM−1之间,D1波段出现在~1340 CM−1 ~ 1351 CM−1之间。纳米颗粒由独居石组成,内含许多大小不等的矿物包裹体(从几μm到10-20 μm不等)。讨论了这些伴生矿物的拉曼光谱特征。根据拉曼数据估计,CM基岩的变质作用温度范围为300-360°C, CM NM的变质作用温度范围为346-430°C。
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引用次数: 0
Preparation and Identification of Heavy Minerals for Archaeometrical Studies: Villa of Fiumana (FC), Italy 用于考古研究的重矿物制备和鉴定:意大利富马纳别墅(FC)
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-18 DOI: 10.1002/jrs.70037
S. Andò, G. Vezzoli, M. Barbarano, L. Fornasini, L. Saviane, R. Villicich, D. Bersani

A new protocol for the laboratory preparation of archaeological samples, aimed at concentrating and analysing heavy minerals by optical microscope and Raman spectroscopy, is presented. The potential of heavy-mineral studies in geoarchaeology could be enhanced conspicuously by using a state-of-the-art protocol for sample preparation, analysing potteries, tempers and archaeological items, by high-resolution mineralogical analyses in medium silt and fine sand (15–250 μm). This method is repeatable by different operators, achievable in reasonable times, applicable also with a few grams of materials, and it is conceived to remove the abundant clayey and fine and very fine silt and liberate minerals from the ground mass. To test the proposed protocol, the mineralogical composition of 5 samples (common wares, red-painted ceramics and amphorae), collected in a Roman Villa sited in Fiumana, Forlì-Cesena, Italy, was investigated. The grain size analysed is representative (63%–75% in weight), and the amount of the ‘heavy fraction’ is very low (0.35%–0.72%), but sufficient to prepare a grain mount. Metamorphic versus magmatic minerals were quantified using a transmitted light, polarizing microscope, coupled with a Raman spectrometer and the presence of opaque and semi-opaque grains using an oblique light. This quantitative study allows us to differentiate samples that have been hand-crafted using different sediments as raw materials, discussing the source from the Alps and collected from the modern Po River depositional area; the sedimentary rocks of the Apennines; the volcanic source rocks from the Roman Province. This protocol is conceived to help improve the quality of heavy-mineral separation for applications in geoarchaeology.

提出了一种新的考古样品实验室制备方案,旨在通过光学显微镜和拉曼光谱集中和分析重矿物。通过对中淤泥和细砂(15-250 μm)进行高分辨率矿物学分析,采用最先进的样品制备方案,分析陶器、陶器和考古物品,可以显著增强地质考古中重矿物研究的潜力。这种方法可以由不同的操作者重复使用,在合理的时间内实现,也适用于几克的材料,它被认为可以去除大量的粘土和细粉和极细粉,并从地面块体中释放矿物质。为了测试提议的协议,研究人员调查了意大利Fiumana (Forlì-Cesena)罗马别墅中收集的5个样品(普通陶器、红漆陶瓷和双耳罐)的矿物成分。所分析的晶粒尺寸具有代表性(占重量的63%-75%),“重组分”的含量非常低(0.35%-0.72%),但足以制备晶粒堆积。利用透射光、偏光显微镜、拉曼光谱仪和斜光源对变质矿物和岩浆矿物进行了定量分析。这项定量研究使我们能够区分使用不同沉积物作为原材料手工制作的样品,讨论来自阿尔卑斯山脉的来源和来自现代波河沉积区的收集;亚平宁山脉的沉积岩;来自罗马行省的火山烃源岩该协议旨在帮助提高重矿物分离的质量,以用于地质考古。
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引用次数: 0
Screening of Blood Serum Samples With Elevated Creatinine Levels From Renal Failure Patients Employing SERS Along With Multivariate Data Analysis Techniques 利用SERS和多变量数据分析技术筛选肾功能衰竭患者血清肌酐水平升高的样本
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-17 DOI: 10.1002/jrs.70038
Munawar Hussain, Abu Bakar Salfi, Haq Nawaz, Muhammad Irfan Majeed, Nosheen Rashid, Abdulrahman Alshammari, Norah A. Albekairi, Muhammad Hafeez Ullah, Arslan Yousaf, Muhammad Suleman Hassan, Muhammad Kashif, Mohammad Madni Atta, Rabia Tariq, Aleena Aziz, Aziz Fatima, Muhammad Shakeel

Renal failure (RF) is a progressive disorder characterized by incurability, elevated morbidity, and increased mortality, frequently affecting the adult population, particularly individuals diagnosed with diabetes and hypertension. In this paper, a rapid, easy, and non-invasive diagnostic technique, surface-enhanced Raman spectroscopy (SERS), is discussed for the screening of RF using blood serum samples with elevated creatinine concentrations. Silver nanoparticles (AgNPs) were employed as SERS substrates to enhance the Raman signals of biomolecules present in the serum samples. For this purpose, serum samples from healthy/control individuals and RF patients with varying creatinine concentrations were used for SERS spectral measurements. The diagnostic capability of SERS was further improved by applying multivariate analysis techniques such as principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) to evaluate the potential of SERS for differentiating and classifying healthy and RF blood serum samples. Moreover, partial least-squares regression (PLSR) was used to predict unknown creatinine concentrations in RF serum samples, yielding coefficients of determination of 0.9395 mg/dL for calibration and 0.9561 mg/dL for prediction/validation. The associated errors included a root mean squared error of calibration (RMSEC) of 0.6977 mg/dL and a root mean squared error of prediction (RMSEP) of 0.8595 mg/dL. This study demonstrates that SERS, combined with multivariate analysis, is a valuable tool for the effective diagnosis of RF.

肾功能衰竭(RF)是一种进行性疾病,其特点是无法治愈,发病率高,死亡率高,经常影响成年人,特别是诊断为糖尿病和高血压的个体。在本文中,一种快速,简单,无创的诊断技术,表面增强拉曼光谱(SERS),讨论用于筛选射频使用血清样品与升高的肌酐浓度。采用银纳米粒子(AgNPs)作为SERS底物,增强血清样品中生物分子的拉曼信号。为此,使用健康/对照个体和不同肌酐浓度的RF患者的血清样本进行SERS光谱测量。应用主成分分析(PCA)和偏最小二乘判别分析(PLS-DA)等多变量分析技术,进一步提高SERS的诊断能力,评价SERS对健康和RF血清样本的鉴别和分类潜力。此外,采用偏最小二乘回归(PLSR)预测RF血清样品中未知的肌酐浓度,得到的校正系数为0.9395 mg/dL,预测/验证系数为0.9561 mg/dL。相关误差包括校准均方根误差(RMSEC) 0.6977 mg/dL和预测均方根误差(RMSEP) 0.8595 mg/dL。本研究表明,SERS结合多变量分析是一种有效诊断射频的有价值的工具。
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引用次数: 0
Plasmonic AgNPs Reinforced Flexible Stainless Steel Mesh SERS Sensor for In Situ Detection of Methylene Blue on Curved Samples 等离子体AgNPs增强柔性不锈钢网SERS传感器用于曲面样品上亚甲基蓝的原位检测
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-14 DOI: 10.1002/jrs.70041
Yiruo Zhang, Changguo Xue, Mengyu Xu, Ziyu Zhou, Congyu Zuo, Sheng Zhang

A stainless steel mesh loaded with silver nanoparticles (SSM/Ag) was developed as a low-cost and high-performance flexible surface-enhanced Raman spectroscopy (SERS) substrate for residual detection of methylene blue (MB) on curved samples. The sensor's performance was systematically investigated using rhodamine 6G (R6G) as a target molecule. The SSM/Ag substrate showed a limit of detection (LOD) of 10−8 M and an enhancement factor (EF) of 1.4 × 106. The experiment also utilized the SSM/Ag substrate to detect MB residues by wiping Alternanthera philoxeroides leaves, immersing river water samples, and performing in situ detection of the delivery label on the cup body. The results showed that the limits of detection (LODs) for these three cases were 10−6, 10−7, and 10−7 M, respectively, exhibiting a reproducibility relative standard deviation (RSD) below 12%. This provides strong evidence for the validity and feasibility of the SSM/Ag substrate for in situ detection of MB residues on curved samples.

制备了一种负载银纳米粒子(SSM/Ag)的不锈钢网,作为一种低成本、高性能的柔性表面增强拉曼光谱(SERS)底物,用于检测弯曲样品上亚甲基蓝(MB)的残留。以罗丹明6G (R6G)为靶分子,系统地研究了该传感器的性能。SSM/Ag底物的检测限(LOD)为10−8 M,增强因子(EF)为1.4 × 106。本实验还利用SSM/Ag底物,通过擦拭莲叶、浸没河水样品、对杯体上的递送标签进行原位检测来检测MB残留。结果表明,3例的检出限(lod)分别为10−6、10−7和10−7 M,重复性相对标准偏差(RSD)均小于12%。这为SSM/Ag底物原位检测弯曲样品上MB残留的有效性和可行性提供了强有力的证据。
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引用次数: 0
The Pace di Siena and its Gems 锡耶纳广场和它的宝石
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-13 DOI: 10.1002/jrs.70032
Stefania Martiniello, Simi Maria Emilia Mangani, Stefano Legnaioli, Massimo Chiari, Vincenzo Palleschi, Aaron Palke, Simona Raneri

The Pace di Siena is a unique en ronde bosse enamel, with few comparable pieces in Europe. The enamel, preserved and exhibited in the Arezzo Diocesan Museum (Italy), is surrounded by a frame decorated with thirty blue and pink gems whose identity has never been explored through analytical studies. The historical art literature has traditionally described these gems as tourmaline, aquamarine, beryl, and quartz, without delving into their provenance. Only a few hypotheses exist regarding the manufacture of the precious frame. Gemological analysis, in situ Raman spectroscopy, and energy-dispersive portable x-ray fluorescence (ED-pXRF) analysis have, for the first time, revealed the true nature of the gems, identifying them as fourteen natural blue corundum (sapphires) and sixteen natural pink spinels. The analysis of the inclusions also supports the hypothesis of heat treatment in the natural sapphires while suggesting a possible reuse for the natural untreated spinels, as indicated by the presence of distinctive holes. Additionally, semiquantitative geochemical data obtained by ED-pXRF after calibration through particle-induced x-ray emission (PIXE) analysis on a set of reference gemstones has provided valuable insights into the possible origins of the sapphires (which seems to have a metamorphic origin consistent with a possible Sri Lankan origin) and the pink spinels (which may have originated be come from Myanmar or Tajikistan). The study highlights the intersections between the materiality of the object, the concept of object biography, the provenance of their gems, and its chaîne opératoire.

锡耶纳的Pace di Siena是一种独特的珐琅,在欧洲很少有类似的作品。珐琅保存并展出在阿雷佐教区博物馆(意大利),周围的框架装饰着30颗蓝色和粉红色的宝石,这些宝石的身份从未通过分析研究探索过。历史艺术文献传统上将这些宝石描述为电气石、海蓝宝石、绿柱石和石英,而没有深入研究它们的来源。关于这个珍贵的镜框的制作,只有几种假设存在。宝石学分析、原位拉曼光谱和能量色散便携式x射线荧光(ED-pXRF)分析首次揭示了这些宝石的真实性质,确定它们为14颗天然蓝刚玉(蓝宝石)和16颗天然粉红尖晶石。对包裹体的分析也支持了对天然蓝宝石进行热处理的假设,同时提出了对天然未经处理的尖晶石进行再利用的可能性,因为存在独特的孔。此外,通过对一组参考宝石进行粒子诱导x射线发射(PIXE)分析校准后,通过ED-pXRF获得的半定量地球化学数据,为蓝宝石(似乎具有与可能的斯里兰卡起源一致的变质起源)和粉红色尖晶石(可能起源于缅甸或塔吉克斯坦)的可能起源提供了有价值的见解。该研究强调了物体的物质性、物体传记的概念、它们的宝石的来源以及它的cha ne opsamatoire之间的交集。
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引用次数: 0
Thermal Degradation Threshold in Ag@Chondroitin Sulfate Memristors Revealed by Temperature-Resolved Raman Spectroscopy 温度分辨拉曼光谱研究Ag@Chondroitin硫酸盐忆阻器的热降解阈值
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-12 DOI: 10.1002/jrs.70039
Alfredo Antonio Alencar Exposito De Queiroz, Marcelo Barbosa de Andrade, Alvaro Antonio Alencar de Queiroz

Organic memristors (OMEMRs) based on biopolymeric matrices functionalized with silver nanoparticles (AgNPs) are emerging as promising candidates for next-generation non-volatile memory technologies, owing to their multilevel resistive switching behavior, scalability, and compatibility with solution-processable fabrication methods. In this study, AgNPs were coordinated with chondroitin sulfate (ChS) to produce Ag@ChS-based OMEMRs, which were fabricated via spin-coating and subjected to a comprehensive thermal stability assessment using temperature-resolved Raman spectroscopy over the 25°C–275°C range. The Raman spectra revealed a prominent vibrational mode at 76 cm−1, attributed to AgNP lattice dynamics, along with a distinct Ag–O stretching feature near 240 cm−1, indicative of coordination with carboxylate groups within the ChS matrix. A marked attenuation of sulfate-associated Raman bands was observed at approximately 175°C, signifying a critical degradation threshold associated with desulfation, interfacial breakdown, and irreversible loss of memristive functionality. These findings demonstrate that Raman spectroscopy provides a sensitive, non-destructive platform for probing thermally induced molecular transformations and diagnosing early-stage failure in biopolymer-based memristive systems. The insights gained herein offer valuable guidance for the rational design of thermally robust organic memory devices.

基于生物聚合物基质的有机忆阻器(omemr)被纳米银功能化(AgNPs),由于其多电平电阻开关性能、可扩展性以及与溶液加工制造方法的兼容性,正成为下一代非易失性存储技术的有希望的候选人。在这项研究中,AgNPs与硫酸软骨素(ChS)配合生成Ag@ChS-based omemr,通过自旋涂层制备,并在25°C - 275°C范围内使用温度分辨率拉曼光谱进行综合热稳定性评估。拉曼光谱显示,在76 cm−1处有明显的振动模式,这归因于AgNP晶格动力学,同时在240 cm−1附近有明显的Ag-O拉伸特征,表明ChS矩阵内与羧酸基配位。在175°C左右观察到硫酸盐相关拉曼带的明显衰减,这表明与脱硫,界面击穿和记忆功能不可逆损失相关的临界降解阈值。这些发现表明,拉曼光谱为探测热诱导的分子转化和诊断基于生物聚合物的忆阻系统的早期故障提供了一个敏感的、非破坏性的平台。本文所获得的见解为热稳健有机存储器件的合理设计提供了有价值的指导。
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引用次数: 0
Impact of Beam Profile on Raman Spectroscopy Measurements 光束轮廓对拉曼光谱测量的影响
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-12 DOI: 10.1002/jrs.70034
Dimitrios Tsikritsis, Nicolas Coca-Lopez, Vassilis Μ. Papadakis, Keith R. Paton, Raquel Portela, George Kenanakis, Miguel A. Bañares, Natalie A. Belsey

Characterisation and optimisation of the laser beam profile in Raman spectroscopy is critical to ensure accuracy and reproducibility of measurements, especially for heterogeneous or sensitive samples. The laser beam profile has a significant effect on the axial resolution and energy distribution on the sample, thus influencing the focal spot size and excitation volume. An optimal profile minimises the focal volume, improving signal-to-noise ratio (SNR) and confidence in spectral contributions. Understanding and addressing distortions in the beam profile can aid optimisation of the optical alignment or mitigate spectral artefacts, increasing SNR and confidence in data quality. In this study, three Raman instruments with eight different light paths were analysed to evaluate their beam profiles. The results showed that most instruments exhibited beam profile aberrations generated during propagation from the laser source to the objective. Theoretical models were used to assess how ideal and distorted beam profiles affect the resulting focal volume. A simple practical guide for measuring the X–Y spatial characteristics of the beam profile in a confocal Raman microscope was also developed to aid researchers in measuring the quality of their beam delivery. This work highlights the importance of identifying beam distortions and aids awareness of the implications on the optical characteristics of the focal spot; ultimately, how this may impact the quality of Raman spectroscopy data.

拉曼光谱中激光束轮廓的表征和优化对于确保测量的准确性和可重复性至关重要,特别是对于异质或敏感样品。激光束轮廓对样品的轴向分辨率和能量分布有显著影响,从而影响焦点光斑的大小和激发体积。一个最佳的轮廓最小化焦点体积,提高信噪比(SNR)和频谱贡献的信心。理解和处理光束轮廓中的畸变有助于优化光学对准或减轻光谱伪影,提高信噪比和对数据质量的信心。在这项研究中,分析了三种具有八种不同光路的拉曼仪器,以评估它们的光束轮廓。结果表明,大多数仪器在从激光源到物镜的传输过程中都会产生光束像差。理论模型被用来评估理想和扭曲的光束轮廓如何影响最终的焦点体积。一个简单实用的指南,用于测量光束轮廓的X-Y空间特性的共聚焦拉曼显微镜也开发,以帮助研究人员测量其光束传输的质量。这项工作强调了识别光束畸变的重要性,并有助于意识到对焦斑光学特性的影响;最终,这将如何影响拉曼光谱数据的质量。
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引用次数: 0
The Heat Is On: Raman Spectroscopy for the Study of Repurposed Industrial Paint Coatings on Contemporary Sculptures 热在:用拉曼光谱研究当代雕塑上工业涂料的再利用
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-12 DOI: 10.1002/jrs.70036
Christianne Grace Mendoza, Isabel Tissot, Nuno Camarneiro

The paint coatings of two scrap metal sculptures by Gonçalo Mabunda were analyzed using XRF, μRaman, and FTIR spectroscopies. These complementary techniques were employed to investigate the materials and degradation processes of recycled paint-coated metals in an art context, an emerging field for material and preservation studies. XRF and μRaman spectroscopies offered detailed insights into the composition and degradation mechanisms of modified industrial materials. These analyses enabled the identification and characterization of several pigments, including phthalocyanine blue and green, chrome yellow and yellow-orange, titanium white, red iron oxide, monoazo red, and yellow goethite, typically used in industrial paint coatings. Alkyd and barium sulfate were identified as the binder and filler in most paint coatings using XRF and FTIR spectroscopies. The stratigraphic study of the paint samples revealed a unique multilayer coating—a silica-lined retroreflective sheet—previously uncharacterized in conservation studies. The analysis of this material offers important insights that may contribute to the conservation of artworks utilizing retroreflective sheets. The combination of colorimetry, ATR-FTIR, and μRaman provided valuable information on the degradation of paint coatings when exposed to heat during the sculptures' assembly process. Results indicate that while a coating's binder may begin to degrade at certain temperatures, the pigment may remain stable. These findings lay the groundwork for a collaborative database on the composition of paint coatings and the definition of effective conservation procedures for painted scrap metals in art and industrial heritage contexts. Overall, this study demonstrates the utility of Raman spectroscopy in conservation research for industrial materials that have been repurposed as art, and its importance in advancing understanding in this novel and rapidly growing area.

采用XRF光谱、μ拉曼光谱和FTIR光谱对gonaperalo m丰达的两件废金属雕塑的涂料进行了分析。这些互补的技术被用于研究在艺术背景下回收涂料涂层金属的材料和降解过程,这是材料和保存研究的新兴领域。XRF和μ拉曼光谱为改性工业材料的组成和降解机制提供了详细的见解。这些分析能够识别和表征几种颜料,包括酞菁蓝和绿、铬黄和黄橙、钛白、氧化铁红、单偶氮红和黄针铁矿,这些颜料通常用于工业油漆涂料。通过XRF和FTIR光谱分析,发现醇酸和硫酸钡是大多数涂料的粘结剂和填料。对这些油漆样品的地层学研究揭示了一种独特的多层涂层——一种硅衬里的反光板,这在以前的保护研究中是没有发现的。对这种材料的分析提供了重要的见解,可能有助于利用反光板保护艺术品。比色法、ATR-FTIR和μ拉曼的结合为雕塑组装过程中暴露在高温下油漆涂层的降解提供了有价值的信息。结果表明,虽然涂层的粘合剂可能在一定温度下开始降解,但颜料可能保持稳定。这些发现为建立油漆涂料组成的协作数据库以及定义在艺术和工业遗产背景下油漆废金属的有效保护程序奠定了基础。总的来说,这项研究证明了拉曼光谱在工业材料保护研究中的效用,这些材料已经被重新利用为艺术,以及它在促进对这一新兴和快速发展领域的理解方面的重要性。
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引用次数: 0
General Cost-Effective Deep Learning Protocol for Reconstruction of Raman Spectrum in Handheld Spectrometers 手持式光谱仪中拉曼光谱重建的通用经济高效深度学习协议
IF 1.9 3区 化学 Q2 SPECTROSCOPY Pub Date : 2025-08-12 DOI: 10.1002/jrs.70035
Haoran Sun, Weiguang Zhao, Huijuan Zhang, Yan Zhao, Yijian Jiang, Yinzhou Yan

Raman spectroscopy is a non-destructive optical detection technique providing fingerprints of molecular vibrations. For on-site detection, the handheld spectrometers require high excitation laser power to overcome the Johnson noises in the detector, leading to deterioration of analyte molecules. In this work, a general deep learning algorithm of neural network integrating residual networks and U-Net (i.e., ResUNet) is developed for reconstruction of Raman spectra from the low-power handheld spectrometer. The deep learning model is trained by a predesigned Raman spectral dataset from only 30 substances covering the full detective wavenumbers of the spectrometer. Two criteria, termed as mean squared error (MSE) and structure similarity index measure (SSIM), are employed to evaluate the training performance. The denoising performance via the ResUNet model is superior to the traditional Savitzky–Golay filter and wavelet transform algorithms, with the MSE down to 0.003038 and the SSIM up to 0.7124, respectively. The F1-score is further employed to evaluate the reconstructed Raman peaks with true positives, false positives, and false negatives, by which the optimized ResUnet model achieves 77.23%. The trained model is able to reduce the excitation laser power by 28-fold in spectral acquisition and well-reconstruct major Raman characteristic peaks, avoiding the potential damage of analyte molecules using handheld spectrometers. The present work paves a new way to upgrade the low-cost handheld spectrometers achieving high sensitivity for on-site detection.

拉曼光谱是一种提供分子振动指纹的无损光学检测技术。对于现场检测,手持式光谱仪需要高激发激光功率来克服探测器中的约翰逊噪声,导致分析物分子劣化。本文提出了一种集成残差网络和U-Net的通用神经网络深度学习算法(即ResUNet),用于小功率手持式光谱仪拉曼光谱的重建。深度学习模型通过预先设计的拉曼光谱数据集进行训练,该数据集仅来自30种物质,涵盖了光谱仪的全部探测波数。采用均方误差(MSE)和结构相似指数度量(SSIM)两个标准来评估训练效果。ResUNet模型的去噪性能优于传统的Savitzky-Golay滤波和小波变换算法,MSE可达0.003038,SSIM可达0.7124。进一步利用f1评分对重构的真阳性、假阳性和假阴性的拉曼峰进行评价,优化后的ResUnet模型达到77.23%。该模型能够在光谱采集时将激发激光功率降低28倍,并能很好地重建主要的拉曼特征峰,避免了手持光谱仪对分析物分子的潜在损伤。本工作为低成本手持式光谱仪实现高灵敏度现场检测提供了一条新的途径。
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Journal of Raman Spectroscopy
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