Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第3页

Analysis of moldy peanuts by Raman hyperspectral imaging 花生霉变的拉曼高光谱成像分析。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-26 DOI: 10.1016/j.saa.2025.126971

Yuan Long , Qingyan Wang , Xiuying Tang , Bin Zhang , Wenqian Huang

{"title":"Analysis of moldy peanuts by Raman hyperspectral imaging","authors":"Yuan Long , Qingyan Wang , Xiuying Tang , Bin Zhang , Wenqian Huang","doi":"10.1016/j.saa.2025.126971","DOIUrl":"10.1016/j.saa.2025.126971","url":null,"abstract":"<div><div>Peanuts are susceptible to mildew which are harmful to human health. In this research, Raman hyperspectral imaging technique was used to analyze moldy peanuts of mixed varieties. One-dimensional spectral data and two-dimensional spatial information were extracted separately: spectral variable selection for the spectral data and gray-level co-occurrence matrix (GLCM) analysis for the spatial information, enabling the identification of mold-related features. Both traditional machine learning and deep learning methods were employed to train the model using the one-dimensional spectral data and two-dimensional spatial data, establishing a prediction model for moldy peanuts detection. Finally, the optimal classification model was achieved using s-GoogLeNet with one-dimensional Raman spectral data, optimized by the Adam optimizer (learning rate = 0.0005). The model demonstrated 90.25 % accuracy on the testing set, with F1 scores of 98.73 %, 96.20 %, 78.87 %, 81.16 %, 91.57 %, for the five peanut varieties (<em>Baisha</em>, <em>Boke</em>, <em>Hongsha</em>, <em>Huahong,</em> and <em>Huayihonghuo</em>), respectively. This research provides a powerful and innovative approach for detecting moldy peanuts of mixed varieties, which will be of great significance for improving grain safety in the industry.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126971"},"PeriodicalIF":4.6,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145215062","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

Biochemical fingerprinting of dried blood serum from chronic lymphocytic leukemia patients by Raman spectroscopy: Towards prognostic classification 慢性淋巴细胞白血病患者干血清的拉曼光谱生化指纹图谱：用于预后分类

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-26 DOI: 10.1016/j.saa.2025.126961

E. Fazio , C. Corsaro , A. Speciale , A. Saija , F.L. Salamone , M. Mondello , R. Sciaccotta , L. Giordano , F. Stagno , A. Allegra

{"title":"Biochemical fingerprinting of dried blood serum from chronic lymphocytic leukemia patients by Raman spectroscopy: Towards prognostic classification","authors":"E. Fazio , C. Corsaro , A. Speciale , A. Saija , F.L. Salamone , M. Mondello , R. Sciaccotta , L. Giordano , F. Stagno , A. Allegra","doi":"10.1016/j.saa.2025.126961","DOIUrl":"10.1016/j.saa.2025.126961","url":null,"abstract":"<div><div>This study presents the application of micro-Raman spectroscopy to the serum of Chronic Lymphocytic Leukemia (CLL) patients for prognostic assessment, building upon preliminary identification by conventional methods. This label-free, rapid vibrational technique reveals distinct biochemical signatures that differentiate favorable from unfavorable prognoses, surpassing insights obtainable through morphology or immunophenotyping alone. Key spectral variations, notably at 1652 and 1205 cm<sup>−1</sup>, linked to protein secondary structure and amino acid makeup, and the ratio between 1003 cm<sup>−1</sup> (phenylalanine) and 1344 cm<sup>−1</sup> (collagen) peaks, reflect metabolic changes correlating with disease progression. Integrating Raman spectra analysis with Principal Component Analysis (PCA) and Partial least squares (PLS) enabled accurate classification, highlighting micro-Raman’s innovative potential as a complementary prognostic tool for CLL despite the complexity of spectral interpretation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126961"},"PeriodicalIF":4.6,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217528","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 of near-infrared fluorescent probes with AIE properties and their application in the detection and imaging of CN− in environmental water samples and multiple species (zebrafish/cells/plants) 具有AIE特性的近红外荧光探针的研制及其在环境水样和多物种（斑马鱼/细胞/植物）中CN-检测和成像中的应用

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-26 DOI: 10.1016/j.saa.2025.127000

Yukun Zhang , Lie Li , Xiaoli Li , Ruiyuan Liu , Jinqing Qu

{"title":"Development of near-infrared fluorescent probes with AIE properties and their application in the detection and imaging of CN− in environmental water samples and multiple species (zebrafish/cells/plants)","authors":"Yukun Zhang , Lie Li , Xiaoli Li , Ruiyuan Liu , Jinqing Qu","doi":"10.1016/j.saa.2025.127000","DOIUrl":"10.1016/j.saa.2025.127000","url":null,"abstract":"<div><div>Cyanide ions (CN<sup>−</sup>) are highly toxic pollutants that are widely present in industrial wastewater and the environment, posing a serious threat to ecosystems and human health. The development of highly sensitive and selective CN<sup>−</sup> detection technologies is an urgent need in environmental monitoring and biomedical fields. In this study, we designed and synthesized a near-infrared fluorescent probe, <strong>OTB</strong>, based on the aggregation-induced emission (AIE) mechanism. It features a methoxy-modified triphenylamine as the fluorescent moiety and incorporates a benzothiazole structure, achieving an ultra-large Stokes shift of 174 nm and near-infrared emission at 640 nm. The <strong>OTB</strong> probe achieves fluorescence quenching by CN<sup>−</sup> mediated affinity addition that disrupts the conjugated structure, with a detection limit as low as 0.451 μM for CN<sup>−</sup>. It also exhibits excellent interference resistance and broad pH stability. This probe has been successfully applied for the quantitative analysis of CN<sup>−</sup> in various environmental water samples such as tap water and lake water (recovery rate 94 %–110 %) and has achieved fluorescence imaging of CN<sup>−</sup> in multi-species biological samples including 4T1 cells, zebrafish, and Arabidopsis. This study provides a new technical approach for the efficient detection of cyanide, promoting the cross-application of hazardous substance detection in environmental and biomedical fields. This study proposes a new and efficient method for detecting CN<sup>−</sup>, promoting the application of hazardous substance detection technology in fields such as the environment and biomedicine.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 127000"},"PeriodicalIF":4.6,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208218","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 effective line strengths of N2O4 at 7.8 μm using a continuous-wave quantum cascade laser spectrometer 用连续波量子级联激光光谱仪研究N2O4在7.8 μm处的有效谱线强度。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126977

Qizhi Zhu , Shuaikang Yin , Xin Shi , Yutao Fang , Zhijun Cheng , Yang Hong , Benli Yu , Xiaojuan Cui

{"title":"Investigation of effective line strengths of N2O4 at 7.8 μm using a continuous-wave quantum cascade laser spectrometer","authors":"Qizhi Zhu , Shuaikang Yin , Xin Shi , Yutao Fang , Zhijun Cheng , Yang Hong , Benli Yu , Xiaojuan Cui","doi":"10.1016/j.saa.2025.126977","DOIUrl":"10.1016/j.saa.2025.126977","url":null,"abstract":"<div><div>The spectral line positions and effective line strengths of dinitrogen tetroxide (N<sub>2</sub>O<sub>4</sub>) in the range of 1279.8–1282.5 cm<sup>−1</sup> were measured using a continuous-wave quantum cascade laser spectrometer. A data processing program developed in MATLAB was used to fit the spectral data with Voigt, Rautian, and Galatry line profiles. The performance of different spectral line profiles was evaluated, and the Rautian profile achieved the best fit with faster calculations, making it ideal for real-time and long-term monitoring. The maximum uncertainties in the measured line positions and intensities are 1.95*10<sup>−3</sup> cm<sup>−1</sup> and 6.47 %, respectively. The line position uncertainty is mainly from reference spectral lines, while intensity uncertainty is due to N<sub>2</sub>O<sub>4</sub> concentration calculations and fitting errors. These results aid in gas leak monitoring and spectral analysis of N<sub>2</sub>O<sub>4</sub>, as well as in studying nitrogen oxide reaction processes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126977"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145188136","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

Ratiometric probe AMC@ZIF-8 integrating intelligent algorithm and HSV mode for visual on-site detection of tetracycline in environmental water samples 结合智能算法和HSV模式的比例探针AMC@ZIF-8用于环境水样中四环素的现场视觉检测。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126995

Jiawei Huang , Jiali Lin , Yuxin Guo , Yuxin Li , Jian Xiao , Ruizhi Wen , Hongchang Li

{"title":"Ratiometric probe AMC@ZIF-8 integrating intelligent algorithm and HSV mode for visual on-site detection of tetracycline in environmental water samples","authors":"Jiawei Huang , Jiali Lin , Yuxin Guo , Yuxin Li , Jian Xiao , Ruizhi Wen , Hongchang Li","doi":"10.1016/j.saa.2025.126995","DOIUrl":"10.1016/j.saa.2025.126995","url":null,"abstract":"<div><div>The residues of tetracycline (TC) in the environment pose a serious threat to ecosystems and human health, and it is difficult to meet the on-site rapid monitoring requirements. Therefore, the development of an intelligent, portable, visualized detection device for TC is of great significance for achieving real-time environmental monitoring and accessible food safety control. Herein, a non-fluorescent metal-organic framework material (ZIF-8) was combined with blue-emitting 7-amino-4-methylcoumarin (AMC) via electrostatic interaction to construct a high-efficiency ratiometric probe AMC@ZIF-8 for the detection of TC. The blue fluorescence of AMC, which did not react with TC, serving as the reference signal at 452 nm, while the aggregation-induced emission (AIE) effect between TC and ZIF-8 produced a yellow-green fluorescence at 525 nm, using as the response signal. Therefore, a linear relationship between the AMC@ZIF-8 composite and the added TC was obtained over the range of 0.03–40 μM. This ratiometric fluorescent probe demonstrated recovery rates of 95.4 %–107.8 % (RSD ≤ 4 %) in real water samples, with a detection limit as low as 10.08 nM. Furthermore, an intelligent application based on the random forest algorithm was developed, which could extract hue, saturation, and value features from the HSV color space. The model achieved a test set accuracy of 99.41 % within the 0–50 μM concentration range. The application integrates image acquisition, feature extraction, and visual concentration prediction functions, and supports real-time analysis on smartphones, offering a low-cost, high-accuracy semi-quantitative solution for food safety and environmental monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126995"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145202617","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 of chemometric models to classify solid-state U materials by micro-Raman spectroscopy 用微拉曼光谱对固态U材料进行分类的化学计量模型的建立。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126989

Luke R. Sadergaski , Hunter B. Andrews , Tyler L. Spano , Benjamin T. Manard

{"title":"Development of chemometric models to classify solid-state U materials by micro-Raman spectroscopy","authors":"Luke R. Sadergaski , Hunter B. Andrews , Tyler L. Spano , Benjamin T. Manard","doi":"10.1016/j.saa.2025.126989","DOIUrl":"10.1016/j.saa.2025.126989","url":null,"abstract":"<div><div>Discerning uranium (U) particles found in environmental sampling is of interest for monitoring the peaceful use of nuclear material. In this study, a soft independent modeling of class analogy (SIMCA) library was successfully developed for the classification of a four-class system consisting of α-U<sub>3</sub>O<sub>8</sub>, UO<sub>2</sub>, UO<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>·6H<sub>2</sub>O (UNH), and UO<sub>2</sub>O<sub>2</sub>·4H<sub>2</sub>O (studtite) by Raman spectroscopy in the presence of matrix particulates and additional outliers. Spectral variability between numerous particles of each type revealed appreciable differences as a function of particle size with respect to hydration state and potential oxide phase within each class. Interclass variability was accounted for using both unsupervised and supervised chemometric models. The supervised SIMCA model displayed reasonable sensitivity for each U class and a high degree of specificity by returning whether a spectrum belonged to one class or not. This work demonstrates how Raman spectral features and chemometrics can be used to distinguish U materials from one another and from matrix materials such as flint clay. Combining the outlined chemometric approach with Raman mapping sequences could provide a rapid, nondestructive technique to characterize the chemical composition of a diverse collection of U compounds amid background samples for environmental sampling, nuclear forensics, and industrial applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126989"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145202580","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 multifunctional MoS2/Au/FP flexible SERS substrate: Construction with triple integration of signal amplification, self-calibration stability and photocatalytic self-cleaning 一种多功能MoS2/Au/FP柔性SERS衬底：具有信号放大、自校准稳定性和光催化自清洁三重集成的结构

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126987

Xiaoyan Ma , Longfei Fu , Ling Zhang , Meiqi Bao , Jie Zhou , Huiting Wang , Qian Zhang , Jiarui Xia

{"title":"A multifunctional MoS2/Au/FP flexible SERS substrate: Construction with triple integration of signal amplification, self-calibration stability and photocatalytic self-cleaning","authors":"Xiaoyan Ma , Longfei Fu , Ling Zhang , Meiqi Bao , Jie Zhou , Huiting Wang , Qian Zhang , Jiarui Xia","doi":"10.1016/j.saa.2025.126987","DOIUrl":"10.1016/j.saa.2025.126987","url":null,"abstract":"<div><div>A high-performance flexible surface-enhanced Raman spectroscopy (SERS) substrate has been developed that integrates signal enhancement, self-calibration stability, and photocatalytic self-cleaning functions, enabling reliable SERS detection of organic pollutants in complex environments. The photocatalytically active MoS<sub>2</sub> serves as an intrinsic internal standard (IS) to effectively correct SERS signal fluctuations. The Schottky junction formed between MoS<sub>2</sub> and Au nanoparticles (Au NPs), through the synergistic effect of electromagnetic (EM) and chemical (CM) enhancements combined with localized electric field-induced electron flow, reduces the limit of detection (LOD) for Rhodamine 6G (R6G) to 3.24 × 10<sup>−9</sup> M. Meanwhile, by enhancing the separation efficiency of photogenerated carriers, the substrate achieves efficient self-cleaning within 25 min, demonstrating excellent reusability. For practical application validation, the MoS<sub>2</sub>/Au/filter paper (MoS<sub>2</sub>/Au/FP) flexible substrate was successfully applied to the integrated “wiping, detection and self-cleaning” analysis of 10<sup>−5</sup> to 10<sup>−7</sup> M malachite green (MG) residues on herring surfaces. It maintained stable SERS quantitative performance across multiple rounds of real-sample analysis, verifying its signal reliability for complex matrix detection. This triple-integrated SERS substrate provides novel insights for developing efficient and reliable on-site rapid detection technologies, holding significant application value in food safety monitoring, environmental pollutant analysis, and related fields.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126987"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145215050","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

Sensitive and selective Cd2+ sensing with a hydrogel-functionalized Fabry-Pérot fiber sensor 敏感和选择性Cd2+传感与水凝胶功能化法布里- psamro纤维传感器。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126988

Guosheng Zhang , Yuhan Sun , Jinhui Shi , Zhigang Cao , Benli Yu

{"title":"Sensitive and selective Cd2+ sensing with a hydrogel-functionalized Fabry-Pérot fiber sensor","authors":"Guosheng Zhang , Yuhan Sun , Jinhui Shi , Zhigang Cao , Benli Yu","doi":"10.1016/j.saa.2025.126988","DOIUrl":"10.1016/j.saa.2025.126988","url":null,"abstract":"<div><div>Achieving highly sensitive detection of ultra-low concentration cadmium ions (Cd<sup>2+</sup>) in water remains a critical challenge. This work proposes a novel fiber-optic Cd<sup>2+</sup> sensor by integrating a Cd<sup>2+</sup>-responsive hydrogel with a refractive-index-sensitive Fabry-Pérot (F-P) interferometer fabricated via large-offset fusion splicing. The hydrogel, synthesized from allylthiourea/acrylic acid/acrylamide monomers, exhibits exceptional specificity and adsorption toward Cd<sup>2+</sup> while forming a robust bond with the F-P fiber interferometer. The sensor demonstrates ultrahigh sensitivity of 8.58 × 10<sup>7</sup> nm/(mol/L) and a detection limit of 9.435 × 10<sup>−10</sup> mol/L (0.1057 ppb)—two orders of magnitude below the World Health Organization (WHO) drinking water standard. The sensor also shows excellent selectivity (least 4.17 times higher response to Cd<sup>2+</sup> than Cd<sup>2+</sup>, Cr<sup>3+</sup>, Cu<sup>2+</sup>, Hg<sup>2+</sup>, Pb<sup>2+</sup>, Ca<sup>2+</sup>, Mg<sup>2+</sup> and soybean whey protein), stability (0.027 nm spectral drift deviation), and consistency (2.393 % sensitivity deviation across sensors). Thus, the proposed sensor provides a reliable solution for in situ monitoring of trace Cd<sup>2+</sup> in environmental waters, showing significant potential for environmental monitoring applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126988"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208138","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

Cu2+-assisted fluorescent probe with large stokes shift for specific imaging the accumulation of thiram in vitro and in vivo Cu2+辅助的大斯托克斯位移荧光探针用于特异性成像体外和体内硫胺的积累。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126997

Hui Xie , Yiheng Cai , Yan Huang , Nan Chen , Jian Wang

{"title":"Cu2+-assisted fluorescent probe with large stokes shift for specific imaging the accumulation of thiram in vitro and in vivo","authors":"Hui Xie , Yiheng Cai , Yan Huang , Nan Chen , Jian Wang","doi":"10.1016/j.saa.2025.126997","DOIUrl":"10.1016/j.saa.2025.126997","url":null,"abstract":"<div><div>Thiram residue poses significant ecological and health risk due to its bioaccumulation and long-term environmental toxicity. Thus, developing specific and sensitive detection method is critical for risk assessment of thiram. Herein, a series fluorescent probes based on 2-(benzo[<em>d</em>]thiazol-2-yl)-4-methylphenol, which further modified with formyl, 4-methylpyridine (<strong>4</strong>), 4-methylpyridinium salt (<strong>5</strong>) and 3-methyl-2-methylbenzo [d] thiazole-3-onium iodide (<strong>6</strong>) were designed (named <strong>HBTH</strong>, <strong>HBTB</strong>, <strong>HBTP</strong> and <strong>HBTS</strong>, respectively). The four probes displayed maximum emission at 550 nm, 600 nm, 650 nm and 680 nm, respectively, and respond rapidly to Cu<sup>2+</sup> within 2 s to forming a non-fluorescent complex (<strong>HBTR-Cu</strong><sup><strong>2+</strong></sup>, R = H, B, P, S), further for detecting thiram with “light up” ability. Notably, <strong>HBTP</strong> displayed superior anti-wash capability over other three probes, thus successfully applied to identify Cu<sup>2+</sup> <em>in vitro</em> and <em>in vivo</em>. Finally, <strong>HBTP-Cu</strong><sup><strong>2+</strong></sup> has achieved the first <em>in vivo</em> visualization of thiram accumulation and distribution to our knowledge, providing a direct and visualized strategy to assess pesticide residue risks.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126997"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145194312","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

Spectroscopic investigation of NO transitions near 1915 cm−1: high-temperature line parameters and uncertainty quantification 1915 cm−1附近NO跃迁的光谱研究：高温线参数和不确定度量化

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-25 DOI: 10.1016/j.saa.2025.126990

Denghao Zhu , Sumit Agarwal , Bo Shu , Ravi Fernandes , Zhechao Qu

{"title":"Spectroscopic investigation of NO transitions near 1915 cm−1: high-temperature line parameters and uncertainty quantification","authors":"Denghao Zhu , Sumit Agarwal , Bo Shu , Ravi Fernandes , Zhechao Qu","doi":"10.1016/j.saa.2025.126990","DOIUrl":"10.1016/j.saa.2025.126990","url":null,"abstract":"<div><div>This study presents a comprehensive spectroscopic investigation of two nitric oxide (NO) absorption transitions (R11.5 Ω1/2 at 1914.99 cm<sup>−1</sup> and R11.5 Ω3/2 at 1915.76 cm<sup>−1</sup>) using laser absorption spectroscopy. By employing two complementary experimental systems, namely a continuous flow gas cell for line intensity measurements and a shock tube facility for temperature dependence coefficient characterization, we attained exceptional measurement accuracy with line intensity uncertainties as low as 0.95 % while extending the accessible temperature range to 1742 K. The study systematically characterizes temperature dependence of pressure broadening coefficients in four buffer gases (Ar, N<sub>2</sub>, He, CO<sub>2</sub>), revealing distinct gas-specific behaviors, particularly the weak interaction between NO and helium. A rigorous metrological analysis demonstrated substantial improvements in NO quantification accuracy, achieving 12.4-fold and 3.5-fold uncertainty reductions for scanned-wavelength and fixed-wavelength LAS, respectively. The development of uncertainty mapping and dynamic uncertainty evaluation methodologies further enhanced measurement reliability under transient conditions. The comprehensive dataset and methodological innovations presented in this work address critical gaps in high temperature NO spectroscopy and enable more accurate molecular diagnostics in energy, environmental, and industrial applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126990"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217572","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