Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

Covalent organic framework@metal–organic framework nanohybrid as ratiometric fluorescence sensor for ciprofloxacin determination 共价有机framework@metal -有机骨架纳米杂化物比例荧光传感器用于环丙沙星测定

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-26 DOI: 10.1016/j.saa.2026.127527

Kosar Noruzi-Ahangar , Yaghoub Sarrafi , Shahram Ghasemi

Ciprofloxacin (CIP) is an effective and widely used antibiotic against various bacterial infections. However, its excessive presence in the environment and animal-derived food products poses significant risks to human health and ecological systems. Therefore, the development of sensitive, selective, and reliable detection methods for CIP determination is essential. In this work, the feasibility of fabricating a ratiometric fluorescence probe based on Schiff network-1 (SNW-1) and MIL-101-NH₂ nanohybrid was investigated. The formation of covalent organic framework@metal–organic framework (COF@MOF) mesoporous nanohybrid effectively suppressed the aggregation-induced quenching (ACQ) of SNW-1, resulting in strong dual emission peaks at 465 and 537 nm. The SNW-1@MIL-101-NH₂ nanohybrid with a large number of functional groups, high porosity and specific surface area can improve the sensitivity and selectivity of probe for CIP determination. The sensor provides excellent analytical performance for the determination of CIP, with low limits of detection of 0.0020 and 0.092 μM across two linear ranges. SNW-1@MIL-101-NH₂ enhances the fluorescence intensity for CIP determination through ratiometric strategy and provides higher sensitivity than SNW-1 or MIL-101-NH₂. The probe can successfully determine CIP in human blood samples and achieved satisfactory recovery with low relative standard deviation (RSD), highlighting its potential for practical biomedical and environmental applications.

环丙沙星（CIP）是一种广泛应用于多种细菌感染的有效抗生素。然而，它在环境和动物源性食品中的过量存在对人类健康和生态系统构成重大风险。因此，开发灵敏、选择性强、可靠的CIP检测方法至关重要。本文研究了基于席夫网络-1 （SNW-1）和MIL-101-NH2纳米杂化材料制备比例荧光探针的可行性。共价有机framework@metal -有机骨架（COF@MOF）介孔纳米杂化物的形成有效抑制了SNW-1的聚集诱导猝灭（ACQ），在465和537 nm处形成强双发射峰。具有大量官能团、高孔隙率和高比表面积的SNW-1@MIL-101-NH2纳米杂化物可以提高探针检测CIP的灵敏度和选择性。该传感器具有良好的分析性能，在两个线性范围内的下限分别为0.0020和0.092 μM。SNW-1@MIL-101-NH2通过比值策略增强了CIP测定的荧光强度，比SNW-1或MIL-101-NH2具有更高的灵敏度。该探针可成功测定人体血液样品中的CIP，并获得满意的回收率，相对标准偏差（RSD）低，突出了其在实际生物医学和环境应用中的潜力。

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引用次数: 0

Multi-stimuli-responsive lanthanide-based POM-viologen hybrids: Reversible photochromism, thermochromism, electrochromic hydrogels, and fluorescence for inkless printing and UV detection 多刺激响应镧系pom -紫外光杂化物：可逆光致变色，热致变色，电致变色水凝胶，以及用于无墨水印刷和紫外检测的荧光

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-25 DOI: 10.1016/j.saa.2026.127523

Yuzhu Sun, Mengle Yang, Jun Ying, Aixiang Tian

In this work, three multi-stimuli-responsive polyoxometalate-viologen-lanthanide (POM-Viologen-Ln) compounds, (Bz₂Bipy)_1.5[Ln(H₂O)₃(TeMo₆O₂₄)]·DMA·xH₂O (x = 1.5, Ln = Sm (1); x = 2, Ln = Eu (2), Tb (3); Bz₂Bipy·Cl₂ = 1,1′-dibenzyl-[4,4′-bipyridine]-1,1′-diium dichloride) were synthesized via a solvothermal method and characterized structurally using single-crystal X-ray diffraction. These compounds exhibit rapid and reversible photochromism and thermochromism, which are attributed to photo−/thermo-induced electron transfer. This process generates viologen free radicals, as evidenced by UV–Vis, EPR, and XPS analyses. The hydrogels incorporating these compounds exhibit good electrochromic performance, characterized by high optical contrast, fast switching, and high coloration efficiency. Compounds 1–3 exhibit strong lanthanide emissions that are dynamically tunable via light irradiation. Furthermore, the mixed matrix films containing compounds 1–3 demonstrate potential for inkless printing and UV detection. The systematic strategy paves the way for developing multi-stimuli-responsive materials with superior performance and a broader application scope.

在这项工作中，三个多刺激响应的多金属氧酸-紫罗兰-镧系化合物（pom -紫罗兰-Ln），（Bz2Bipy）1.5[Ln(H2O)3(TeMo6O24)]·DMA·xH2O (x = 1.5, Ln = Sm (1)；x = 2, Ln = Eu (2) Tb (3)；采用溶剂热法合成了Bz2Bipy·Cl2 = 1,1′-二苄基-[4,4′-联吡啶]-1,1′-二氯化二钠)，并用单晶x射线衍射对其结构进行了表征。这些化合物表现出快速和可逆的光致变色和热致变色，这是由于光/热诱导的电子转移。UV-Vis， EPR和XPS分析证实了这一过程会产生紫色自由基。结合这些化合物的水凝胶表现出良好的电致变色性能，具有高光学对比度、快速开关和高显色效率的特点。化合物1-3表现出强烈的镧系辐射，可通过光照射动态调节。此外，含有化合物1-3的混合基质薄膜显示出无墨印刷和紫外线检测的潜力。系统的策略为开发性能优越、应用范围更广的多刺激响应材料铺平了道路。

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引用次数: 0

Transfer of silver nanoparticles (AgNPs) to dichloromethane for single-step and in-situ synthesis of PDMS-AgNPs nanocomposites for SERS analysis 银纳米粒子（AgNPs）单步转移至二氯甲烷及原位合成用于SERS分析的PDMS-AgNPs纳米复合材料

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-25 DOI: 10.1016/j.saa.2026.127524

Valentina Aguilar-Melo , Rodrigo Jesús Rojas-Carenzo , Ildefonso Esteban Pech-Pech , Ángel Adrián Bacelis-Jiménez , Alejandro Ávila-Ortega , William Alejandro Talavera-Pech

Silver nanoparticles (AgNPs) deposited in polydimethylsiloxane (PDMS) films has recently received significant attention for the fabrication of SERS substrates, but, conventional deposition of AgNPs on PDMS requires complex, additional post-synthesis steps. This work presents a novel, single-step, and in-situ synthesis of flexible PDMS films with incorporated AgNPs for Raman-SERS applications. The method involves an AgNPs phase transfer from aqueous colloid to a dichloromethane (DCM) organic phase, which is then used as the solvent during PDMS synthesis. UV–Vis spectroscopy results show a maximum transference using a minimum volume of DCM and centrifugation of the colloid. Given its historical and cultural relevance as a colorant in diverse artefacts and ancient codices made of cellulose paper, the common dye, annatto, impregnated in paper, was used as an analyte model to evaluate the SERS performance of PDMS-AgNPs films in Raman spectroscopy, using 785 and 532 nm lasers, along with different concentrations of aqueous annatto extracts (0.01, 0.1, 0.125, 0.25, 0.5, and 1% w/V). The results demonstrated a significant enhancement in the intensity of the characteristic peaks of bixin (the main component of annatto), especially in extracts of low concentration (0.125 and 0.25% w/V) when the PDMS-AgNPs nanocomposite films synthesized with the AgNPs transferred using a minimum volume of DCM and centrifugation were used.

沉积在聚二甲基硅氧烷（PDMS）薄膜上的银纳米粒子（AgNPs）最近在SERS衬底的制造方面受到了极大的关注，但是，传统的在PDMS上沉积AgNPs需要复杂的、额外的合成后步骤。这项工作提出了一种新颖的、单步的、原位合成柔性PDMS薄膜的方法，该薄膜含有用于拉曼- sers应用的AgNPs。该方法涉及AgNPs相从水性胶体转移到二氯甲烷（DCM）有机相，然后在PDMS合成过程中用作溶剂。紫外可见光谱结果表明，使用最小体积的DCM和胶体的离心转移最大。考虑到其作为纤维素纸制成的各种人工制品和古代手书的着色剂的历史和文化相关性，我们使用浸渍在纸中的常见染料红木作为分析物模型，使用785和532 nm激光，以及不同浓度的水红木提取物（0.01,0.1,0.125,0.25,0.5和1% w/V），在拉曼光谱中评估PDMS-AgNPs薄膜的SERS性能。结果表明，以最小体积DCM转移的AgNPs为原料制备的PDMS-AgNPs纳米复合膜，在低浓度（0.125 w/V和0.25% w/V）条件下，其特征峰强度显著增强。

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引用次数: 0

Non-destructive identification of oolong tea varieties using near-infrared spectroscopy combined with hilbert bootstrapping component shrinkage algorithm 近红外光谱结合希尔伯特自提成分收缩算法的乌龙茶品种无损鉴定

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-25 DOI: 10.1016/j.saa.2026.127510

Xin Zhou , Zuqi Zhou , Jun Sun , Yao Tang , Jian Wang , Kunshan Yao

To address the issue of passing off inferior products as high-quality ones in premium oolong tea markets, the study proposed a discrimination method integrating near-infrared spectroscopy (NIRS) with the hilbert bootstrapping component shrinkage algorithm (HBCSA). Given the core challenge of high spectral similarity among closely related varieties, HBCSA integrated bootstrap sampling and adaptive soft shrinkage to effectively extract deep spectral features, forming a feature set with high relevance to the target and low redundancy among features. After standard normal variate (SNV) preprocessing of the NIRS spectral data (900–1700 nm), feature dimensionality reduction was performed using CARS, BOSS, SPA, UVE, and HBCSA, followed by classification via genetic algorithm-optimized backpropagation neural network (GA-BPNN). The proposed HBCSA-GA-BPNN model demonstrated high performance, achieving a calibration set accuracy of 0.988 and optimal prediction performance with all metrics (accuracy, precision, recall, and F1-score) reaching 1.000, significantly outperforming conventional methods. These results indicate that the dual-optimization mechanism design of HBCSA offered a reliable approach for tea authentication.

针对优质乌龙茶市场存在的以次充好问题，本研究提出了一种结合近红外光谱（NIRS）和希尔伯特自举成分收缩算法（HBCSA）的鉴别方法。针对密切相关品种间光谱相似性高的核心挑战，HBCSA结合自举采样和自适应软收缩，有效提取深度光谱特征，形成与目标高度相关、特征间冗余度低的特征集。在对近红外光谱数据（900 ~ 1700 nm）进行标准正态变量（SNV）预处理后，使用CARS、BOSS、SPA、UVE和HBCSA进行特征降维，然后通过遗传算法优化的反向传播神经网络（GA-BPNN）进行分类。所提出的HBCSA-GA-BPNN模型性能优异，校准集精度达到0.988，所有指标（准确度、精密度、召回率和f1分数）均达到1.000，显著优于传统方法。结果表明，HBCSA双优化机制设计为茶叶认证提供了可靠的途径。

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引用次数: 0

pH- and nitroreductase-responsive SERS acupuncture needles enabling ratiometric detection in both solution and tissue environments pH值和硝基还原酶响应的SERS针针能够在溶液和组织环境中进行比例检测

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-25 DOI: 10.1016/j.saa.2026.127521

Qingmei Zhong, Xiaomei Rong, Jiayi Liu, Huixiang Zong, Chuan Yan

The detection of pH and nitroreductase (NTR) in tissues plays a crucial role in assessing microenvironmental acid-base balance and diagnosing tumor hypoxia. However, most methods currently used for detecting substances in tissue samples require sample grinding for extraction, which compromises tissue integrity. Traditional Chinese medicine acupuncture needles offer a potential approach as they can be directly inserted into tissues, eliminating the need for destructive pretreatment procedures. In this work, we developed a novel acupuncture needles @ gold nanoparticles @ 5-mercapto-2-nitrobenzoic acid (ANs@Au NPs@MNBA) probe based on surface-enhanced Raman spectroscopy (SERS) technology, enabling simultaneous ratiometric detection of pH and NTR in both solution and intact tissue samples. The probe demonstrated excellent linear responses within pH ranges from 4.75 to 7.25 and NTR concentrations from 0 to 20.0 μg/mL. This innovative approach provides valuable insights into how tissue acid-base balance and NTR levels influence physiological functions and disease progression.

组织pH和硝基还原酶（nitroreductase， NTR）的检测在评估微环境酸碱平衡和诊断肿瘤缺氧方面具有重要作用。然而，目前用于检测组织样品中物质的大多数方法都需要对样品进行研磨提取，这损害了组织的完整性。传统中医针灸针提供了一种潜在的方法，因为它们可以直接插入组织，不需要破坏性的预处理程序。在这项工作中，我们开发了一种基于表面增强拉曼光谱（SERS）技术的新型针刺针@金纳米颗粒@ 5-巯基-2-硝基苯甲酸（ANs@Au NPs@MNBA）探针，可以同时对溶液和完整组织样品中的pH和NTR进行比例检测。探针在pH为4.75 ~ 7.25、NTR浓度为0 ~ 20.0 μg/mL范围内具有良好的线性响应。这种创新的方法为组织酸碱平衡和NTR水平如何影响生理功能和疾病进展提供了有价值的见解。

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引用次数: 0

Zr-MOF boosted silver nanospheres for integrated SERS detection and solar photo-removal of hazardous contaminants Zr-MOF推进银纳米球集成SERS检测和太阳光去除有害污染物

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-25 DOI: 10.1016/j.saa.2026.127525

Minzhe Li, Yiwen Gui, Ao Chen, Ning Cai, Jumei Li

In this study, Ag@NU-66 core-shell composites were synthesized by coating silver nanospheres with the metal organic framework (MOF)-UiO-66-NH₂ (Zr) using a straightforward hydrothermal technique. The resulting composite combines excellent stability, high enrichment capacity, and photocatalytic properties. As a SERS substrate, Ag@NU-66 effectively detected a range of harmful contaminants, with detection limits as low as 10⁻⁹ M, 10⁻⁸ M, and 10⁻⁹ M for methylene blue, rhodamine 6G, and thiram, respectively. In addition, Ag@NU-66 exhibited efficient removal of these pollutants under simulated solar light photocatalysis. The dual functionality of the composite can be attributed to the enhanced electromagnetic field created by the plasmonic properties of silver nanospheres, along with improved charge transfer facilitated by the adsorption capabilities of UiO-66-NH₂. Furthermore, the Ag@NU-66 composites demonstrated superior stability compared to bare silver nanospheres in various solvents, even in oxidative conditions containing halide ions. These findings support the potential development of Ag@NU-66-based sensing and pollutant removal systems for environmental applications.

在本研究中，利用水热技术将金属有机骨架(MOF)-UiO-66-NH₂（Zr）包覆银纳米球，合成了Ag@NU-66核壳复合材料。所得到的复合材料具有优异的稳定性、高富集能力和光催化性能。作为SERS底物，Ag@NU-66可有效检测一系列有害污染物，亚甲蓝、罗丹明6G和锡兰的检出限分别低至10−9 M、10−8 M和10−9 M。此外，Ag@NU-66在模拟太阳光催化下表现出对这些污染物的有效去除。复合材料的双重功能可归因于银纳米球的等离子体特性产生的增强电磁场，以及uio -66- nh2吸附能力促进的电荷转移。此外，与裸银纳米球相比，Ag@NU-66复合材料在各种溶剂中表现出优越的稳定性，甚至在含有卤化物离子的氧化条件下也是如此。这些发现支持了Ag@NU-66-based环境应用传感和污染物去除系统的潜在发展。

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引用次数: 0

Rapid determination of chloropropanol in edible vegetable oil by the combination of a simple fluorescence sensor and chemometrics 简易荧光传感器与化学计量学相结合快速测定食用植物油中的氯丙醇

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-24 DOI: 10.1016/j.saa.2026.127518

Haiyang Gu , Yuhan Hu , Yining Dong , Chunxia Dai , Huang Dai , Riqin Lv , Weiwei Zhang

A simple and novel fluorescence sensor has been developed for the rapid determination of four typical chloropropanols, including 1,3-dichloropropanol (1,3-DCP), 2,3-dichloropropanol (2,3-DCP), 2-monochloropropanediol (2-MCPD), and 3-monochloropropane-1,2-diol (3-MCPD). The three-dimensional synchronous fluorescence spectroscopy was selected according to its high sensitivity to metalloporphyrin-based fluorescence sensors and their complexes. Detection and determination of chloropropanol analytes were carried out in the range of 1 ng to 1 mg. The three-dimensional synchronous fluorescence profile for each chloropropanol analyte was recorded by the fluorescence spectrum of the fluorescence sensor after reacting with the chloropropanol analyte. All three-dimensional data representing the chloropropanol content were decomposed and extracted using the parallel factor analysis (PARAFAC) algorithm. Then, PARAFAC loading scores were used to discriminate and quantify four typical chloropropanol contents. Finally, the standard addition curves yielded a good regression result with a correlation coefficient of 0.9854. This study has developed a simple novel fluorescence method for the rapid detection and quantification of chloropropanols in edible vegetable oils, as well as in other food products containing edible vegetable oil.

建立了一种新型荧光传感器，用于快速测定1,3-二氯丙醇（1,3- dcp）、2,3-二氯丙醇（2,3- dcp）、2-一氯丙二醇（2- mcpd）和3-一氯丙烷-1,2-二醇（3-MCPD）四种典型氯丙醇的含量。基于三维同步荧光光谱对金属卟啉基荧光传感器及其配合物的高灵敏度，选择了三维同步荧光光谱。氯丙醇分析物在1 ng ~ 1 mg范围内进行检测和测定。与氯丙醇分析物反应后，利用荧光传感器的荧光光谱记录各氯丙醇分析物的三维同步荧光谱。采用平行因子分析（PARAFAC）算法对代表氯丙醇含量的三维数据进行分解和提取。然后，利用PARAFAC负荷评分对四种典型氯丙醇含量进行区分和量化。标准添加曲线回归结果良好，相关系数为0.9854。本研究建立了一种简便、新颖的荧光方法，用于快速检测和定量食用植物油以及其他含有食用植物油的食品中的氯丙醇。

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引用次数: 0

Machine learning-assisted ratiometric fluorescent sensing platform based on antenna effect in Tb-doped metal–organic framework for visual quantification of enoxacin 基于tb掺杂金属-有机框架天线效应的机器学习辅助比例荧光传感平台用于依诺沙星的视觉定量

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-24 DOI: 10.1016/j.saa.2026.127517

Yulong Han , Huanhuan Lu , Haili Liu , Hengye Chen , Wei Lan , Xinming Lv , Wanjun Long , Haiyan Fu

In this work, a ratiometric fluorescent sensing platform based on the antenna effect in Tb-doped metal–organic framework (Tb-MOF) was constructed for sensitive and visual detection of enoxacin (Eno). The coordination of Tb³⁺ with the β-diketone structure of the Eno molecule activates yellowish-green fluorescence emission through the “antenna effect”. The Tb-MOF fluorescent probe exhibits excellent response-sensitivity and selectivity for Eno with a low detection limit (LOD) of 0.09 μM, showing a good linear response in the concentration range of 0–20 μM. Under excitation with 365 nm ultraviolet light, the fluorescence color of the sensor system gradually changes from blue to yellow-green as the Eno concentration increases. Further, Tb-MOF ratiometric fluorescent sensor combined with cloud-based machine learning algorithm-assisted WeChat Mini Program realized the intelligent quantification of Eno in complex matrices such as honey, milk, and beef was achieved, which overcomes the reliance of traditional methods on large-scale instruments and provides a portable and efficient solution for on-site monitoring of food safety.

本文建立了一种基于tb掺杂金属有机骨架（Tb-MOF）天线效应的比例荧光传感平台，用于对依诺沙星（Eno）的灵敏和视觉检测。Tb3+与Eno分子的β-二酮结构配合，通过“天线效应”激活黄绿色荧光发射。Tb-MOF荧光探针对Eno具有良好的响应灵敏度和选择性，低检出限（LOD）为0.09 μM，在0 ~ 20 μM浓度范围内具有良好的线性响应。在365 nm紫外光激发下，随着Eno浓度的增加，传感器系统的荧光颜色逐渐由蓝色变为黄绿色。此外，Tb-MOF比例荧光传感器结合基于云的机器学习算法辅助微信小程序实现了蜂蜜、牛奶、牛肉等复杂基质中Eno的智能定量，克服了传统方法对大型仪器的依赖，为食品安全现场监测提供了便携、高效的解决方案。

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引用次数: 0

A novel ratiometric fluorescent sensing strategy of arginine based on lanthanide-based metal-organic framework 基于镧系金属-有机骨架的精氨酸比例荧光传感新策略

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-24 DOI: 10.1016/j.saa.2026.127516

Kaitao Xu , Wenqian Cao , Hongxu Chen , Xueqian Xia , Wenxin Lin , Yong Guo , Quan Hu

Arginine (Arg) has been recognized as a crucial biomarker for cystinuria, with its concentration levels markedly influencing human health. In this study, Eu-TATB were synthesized via a solvothermal method using 4,4′,4″-s-triazine-2,4,6-triyl-tribenzoic acid (H₃TATB) as the organic ligand and Eu ions. Eu-TATB, benefiting from its intrinsic photosensitive characteristics and the characteristic Eu³⁺ emission at 618 nm, was utilized to construct a novel ratiometric fluorescent sensor. By harnessing the photosensitization of Eu-TATB under ultraviolet light irradiation, significant oxidation of arginine was catalyzed, leading to the emergence of a new blue fluorescence peak at 430 nm. The intensity of this blue fluorescence increased proportionally with the arginine concentration, while the red emission at 618 nm gradually decreased. Utilizing the cross response of this dual-emission intensity, Eu-TATB exhibits ratiometric fluorescence sensing property for arginine, with a broad linear range of 0.1–2 mM and a low limit of detection (LOD) of 3.22 μM, and validated the practicality of the proposed sensor through the quantitative detection of arginine in human serum. Notably, the variable luminescence colors that are visible to naked eye endow the feasibility of Eu-TATB for in situ visualization analysis of arginine.

精氨酸（Arg）被认为是胱氨酸尿症的重要生物标志物，其浓度水平显著影响人体健康。本研究以4,4′，4″-s-三嗪-2,4,6-三基三苯甲酸（H₃TATB）为有机配体，以Eu离子为原料，采用溶剂热法合成了Eu-TATB。利用Eu-TATB固有的光敏特性和Eu3+在618 nm处的发射特性，构建了一种新型的比率荧光传感器。利用Eu-TATB在紫外光照射下的光敏作用，催化精氨酸发生明显氧化，在430 nm处出现新的蓝色荧光峰。该蓝色荧光强度随精氨酸浓度成比例增加，而618 nm处的红色荧光逐渐减弱。利用该双发射强度的交叉响应，Eu-TATB对精氨酸具有比例荧光传感特性，线性范围为0.1 ~ 2mm，低检出限（LOD）为3.22 μM，并通过对人血清中精氨酸的定量检测验证了该传感器的实用性。值得注意的是，肉眼可见的可变发光颜色赋予了Eu-TATB原位可视化分析精氨酸的可行性。

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引用次数: 0

MoistureVision: Rapid non-destructive prediction of cotton seed moisture using hyperspectral imaging and machine learning 使用高光谱成像和机器学习对棉籽水分进行快速无损预测

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-01-24 DOI: 10.1016/j.saa.2026.127511

Hao Li , Qiao Liu , Zhiguo Han , Tao Lu , Zeyu Li

Rapid, non-destructive and accurate prediction of cotton seed moisture content is important for assessing seed vigour and improving storage capacity. In this study, a prediction approach for cotton seed moisture content was developed based on machine learning (ML) and hyperspectral imaging. Using the cultivar Jinken 1161 as the experimental material, spectral data in the range of 935–1720 nm were acquired. Outliers were removed using the Isolation Forest algorithm, and the samples were divided into calibration and prediction sets using the spectral–physicochemical value coordinate algorithm. The raw spectra were pre-processed using four methods, including Savitzky–Golay (SG) smoothing and standard normal variate transformation, before constructing traditional ML models [partial least square regression and multiple linear regression (MLR)] and deep learning (DL) models [convolutional neural network and long short-term memory network]. To reduce data redundancy and improve computational efficiency, feature wavelengths related to moisture content were selected using the successive projection algorithm and the least absolute shrinkage and selection operator (LASSO). Comparative analysis of different algorithmic combinations identified the optimal model, which was subsequently applied to hyperspectral images for pixel-wise prediction. This application enabled visualisation of the spatial distribution of moisture within individual cotton seeds. The results showed that, given the current sample size, ML models outperformed DL models. The SG–LASSO–MLR model achieved the best performance, with a prediction correlation coefficient (R2 p), root mean square error of prediction and residual predictive deviation of 0.9557, 0.908 and 4.77, respectively. These findings provide a feasible and effective technical solution for rapid and non-destructive detection of cotton seed moisture content. These outcomes offer valuable insights for seed quality evaluation and intelligent crop monitoring.

快速、无损、准确地预测棉花种子水分含量对评价种子活力和提高种子贮量具有重要意义。本文提出了一种基于机器学习和高光谱成像技术的棉花种子水分预测方法。以金根1161为实验材料，获得了935 ~ 1720 nm范围内的光谱数据。使用隔离森林算法去除异常值，并使用光谱-理化值坐标算法将样本划分为校准集和预测集。在构建传统的ML模型（偏最小二乘回归和多元线性回归（MLR））和深度学习（DL）模型（卷积神经网络和长短期记忆网络）之前，使用Savitzky-Golay （SG）平滑和标准正态变量变换等4种方法对原始光谱进行预处理。为了减少数据冗余，提高计算效率，采用逐次投影算法和最小绝对收缩选择算子（LASSO）选择与水分含量相关的特征波长。通过对不同算法组合的比较分析，确定了最优模型，并将其应用于高光谱图像的逐像素预测。这个应用程序使单个棉花种子内水分的空间分布可视化。结果表明，给定当前的样本量，ML模型优于DL模型。SG-LASSO-MLR模型表现最佳，预测相关系数（R2 p）、预测均方根误差和残差预测偏差分别为0.9557、0.908和4.77。研究结果为棉籽水分快速无损检测提供了可行有效的技术方案。这些结果为种子质量评价和作物智能监测提供了有价值的见解。

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引用次数: 0