Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第10页

Simultaneous determination of amoxicillin and clavulanic acid using MPA-capped AgInS₂ quantum dots: A fluorescence-based chemometric approach 同时测定阿莫西林和克拉维酸使用mpa覆盖AgInS 2量子点：基于荧光的化学计量方法

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2026-01-06 DOI: 10.1016/j.saa.2026.127457

Rafael C. Castro, Ricardo N.M.J. Páscoa, João L.M. Santos, David S.M. Ribeiro

Due to the widespread clinical use of their co-formulated form, the simultaneous and accurate determination of amoxicillin (AMX) and clavulanic acid (CLA) in pharmaceutical formulations is essential, calling for the development of simple, rapid, cost-effective, and reliable analytical methodologies. Therefore, an innovative and novel spectrofluorimetric method was developed for the simultaneous determination of both AMX and CLA in pharmaceutical formulations based on a multiplexed detection, using AgInS₂ quantum dots (QDs) capped with mercaptopropionic acid (MPA) as a PL probe, combined with chemometrics. Several QDs were synthesised and evaluated to achieve the highest sensitivity towards both analytes. Different interaction mechanisms were observed for each analyte. A full factorial experimental design was employed to ensure robust results and assess the main effects and their interactions of both analytes. The acquired kinetic fluorescence data were modelled using an unfolded partial least squares (U-PLS) model. The optimisation of the U-PLS models involved the study of different spectral regions. This methodology revealed that the entire spectral region yielded the best results, with accuracies of 2 % and 11 % for AMX and CLA, respectively, in terms of the relative error of prediction (REP). Moreover, this method was compared with the official USP chromatographic method, and no statistically significant differences were observed, thereby validating the precision and reliability of the developed method. This simple, rapid, and cost-effective analytical methodology can serve as a valuable alternative to the official chromatographic method, eliminating the need for toxic solvents.

由于临床广泛使用阿莫西林（AMX）和克拉维酸（CLA）的共配制形式，同时准确测定药物制剂中的阿莫西林（AMX）和克拉维酸（CLA）至关重要，这要求开发简单、快速、具有成本效益和可靠的分析方法。因此，本研究以巯基丙酸（MPA）覆盖的AgInS 2量子点（QDs）作为PL探针，结合化学计量学，建立了一种基于多重检测的同时测定药物配方中AMX和CLA的新颖荧光光谱法。合成并评价了几个量子点，以达到对两种分析物的最高灵敏度。每种分析物的相互作用机制不同。采用全因子实验设计，以确保可靠的结果，并评估两种分析物的主要效应及其相互作用。获得的动力学荧光数据使用未展开的偏最小二乘（U-PLS）模型建模。U-PLS模型的优化涉及不同光谱区域的研究。该方法表明，整个光谱区域产生了最好的结果，在相对预测误差（REP）方面，AMX和CLA的准确度分别为2%和11%。并将该方法与美国药典色谱法进行了比较，差异无统计学意义，验证了该方法的精密度和可靠性。这种简单，快速，具有成本效益的分析方法可以作为一种有价值的替代官方色谱方法，消除了对有毒溶剂的需要。

{"title":"Simultaneous determination of amoxicillin and clavulanic acid using MPA-capped AgInS₂ quantum dots: A fluorescence-based chemometric approach","authors":"Rafael C. Castro, Ricardo N.M.J. Páscoa, João L.M. Santos, David S.M. Ribeiro","doi":"10.1016/j.saa.2026.127457","DOIUrl":"10.1016/j.saa.2026.127457","url":null,"abstract":"<div><div>Due to the widespread clinical use of their co-formulated form, the simultaneous and accurate determination of amoxicillin (AMX) and clavulanic acid (CLA) in pharmaceutical formulations is essential, calling for the development of simple, rapid, cost-effective, and reliable analytical methodologies. Therefore, an innovative and novel spectrofluorimetric method was developed for the simultaneous determination of both AMX and CLA in pharmaceutical formulations based on a multiplexed detection, using AgInS₂ quantum dots (QDs) capped with mercaptopropionic acid (MPA) as a PL probe, combined with chemometrics. Several QDs were synthesised and evaluated to achieve the highest sensitivity towards both analytes. Different interaction mechanisms were observed for each analyte. A full factorial experimental design was employed to ensure robust results and assess the main effects and their interactions of both analytes. The acquired kinetic fluorescence data were modelled using an unfolded partial least squares (U-PLS) model. The optimisation of the U-PLS models involved the study of different spectral regions. This methodology revealed that the entire spectral region yielded the best results, with accuracies of 2 % and 11 % for AMX and CLA, respectively, in terms of the relative error of prediction (REP). Moreover, this method was compared with the official USP chromatographic method, and no statistically significant differences were observed, thereby validating the precision and reliability of the developed method. This simple, rapid, and cost-effective analytical methodology can serve as a valuable alternative to the official chromatographic method, eliminating the need for toxic solvents.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127457"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940402","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

Combination of markov transition field and multi-scale feature extraction for cetane number prediction in diesel using near-infrared spectroscopy 结合马尔可夫跃迁场和多尺度特征提取的近红外光谱柴油十六烷数预测。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-31 DOI: 10.1016/j.saa.2025.127381

Wei Luo , Wenyoujia Li , Haihua Huang , Zhijian Qu , Yanfang Gao , Weifa Peng , Hailiang Zhang , Guozhu Fan

Diesel, a crucial energy source for transportation and industrial applications. The cetane number (CN) plays a key role in assessing diesel quality and combustion performance. In this study, near-infrared spectroscopy (NIRS) data of diesel were encoded into images using the Markov transition field (MTF). A hybrid CNN-BiLSTM model with multi-head attention was developed to achieve multimodal feature extraction and fusion by simultaneously inputting spectral data and MTF images, enabling accurate CN prediction. For comparison, PLSR, 1D-CNN, and 2D-CNN models were established using feature wavelengths selected by variable combination population analysis (VCPA), SG1-preprocessed full spectra, and MTF images, respectively. Results demonstrated that the CNN-BiLSTM achieved the best performance (R_p² = 0.9824, RMSEP = 0.3106), whereas the VCPA-PLSR performed the worst (R_p² = 0.7541, RMSEP = 1.6425). The 1D-CNN outperformed the VCPA-PLSR, and the 2D-CNN further improved upon the 1D-CNN. This study demonstrates that converting NIRS data into images via MTF effectively leverages the potential of CNNs and improves CN prediction performance without feature wavelength extraction, while the introduced BiLSTM channel mitigates the distortion of original data caused by MTF encoding. The approach provides a non-destructive and reliable framework for liquid samples' quality evaluation in industrial applications.

柴油是运输和工业应用的重要能源。十六烷值（CN）是评价柴油质量和燃烧性能的关键指标。本研究利用马尔可夫跃迁场（MTF）对柴油机近红外光谱（NIRS）数据进行编码。提出了一种具有多头关注的CNN-BiLSTM混合模型，通过同时输入光谱数据和MTF图像，实现多模态特征提取和融合，实现准确的CN预测。为了进行比较，分别使用变量组合种群分析（VCPA）选择的特征波长、sg1预处理的全光谱和MTF图像建立PLSR、1D-CNN和2D-CNN模型。结果表明，CNN-BiLSTM的效果最佳（Rp2 = 0.9824, RMSEP = 0.3106），而VCPA-PLSR的效果最差（Rp2 = 0.7541, RMSEP = 1.6425）。1D-CNN优于VCPA-PLSR， 2D-CNN在1D-CNN的基础上进一步改进。本研究表明，通过MTF将近红外光谱数据转换为图像有效地利用了cnn的潜力，在不提取特征波长的情况下提高了cnn的预测性能，而引入的BiLSTM通道减轻了MTF编码对原始数据造成的失真。该方法为工业应用中液体样品的质量评价提供了一个无损可靠的框架。

{"title":"Combination of markov transition field and multi-scale feature extraction for cetane number prediction in diesel using near-infrared spectroscopy","authors":"Wei Luo , Wenyoujia Li , Haihua Huang , Zhijian Qu , Yanfang Gao , Weifa Peng , Hailiang Zhang , Guozhu Fan","doi":"10.1016/j.saa.2025.127381","DOIUrl":"10.1016/j.saa.2025.127381","url":null,"abstract":"<div><div>Diesel, a crucial energy source for transportation and industrial applications. The cetane number (CN) plays a key role in assessing diesel quality and combustion performance. In this study, near-infrared spectroscopy (NIRS) data of diesel were encoded into images using the Markov transition field (MTF). A hybrid CNN-BiLSTM model with multi-head attention was developed to achieve multimodal feature extraction and fusion by simultaneously inputting spectral data and MTF images, enabling accurate CN prediction. For comparison, PLSR, 1D-CNN, and 2D-CNN models were established using feature wavelengths selected by variable combination population analysis (VCPA), SG1-preprocessed full spectra, and MTF images, respectively. Results demonstrated that the CNN-BiLSTM achieved the best performance (R<sub>p</sub><sup>2</sup> = 0.9824, RMSEP = 0.3106), whereas the VCPA-PLSR performed the worst (R<sub>p</sub><sup>2</sup> = 0.7541, RMSEP = 1.6425). The 1D-CNN outperformed the VCPA-PLSR, and the 2D-CNN further improved upon the 1D-CNN. This study demonstrates that converting NIRS data into images via MTF effectively leverages the potential of CNNs and improves CN prediction performance without feature wavelength extraction, while the introduced BiLSTM channel mitigates the distortion of original data caused by MTF encoding. The approach provides a non-destructive and reliable framework for liquid samples' quality evaluation in industrial applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127381"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145919593","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 dual-responsive ratiometric fluorescence sensor for highly sensitive detection of heparin with Eu CPs and fluorescent polydopamine nanoparticles 一种双响应比例荧光传感器，用于高灵敏度检测肝素与Eu CPs和荧光聚多巴胺纳米颗粒

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127402

Yan-Zhao Fang , Yan Zhang , Lin-Xin Du , He-Han Huang , Zhi-Jie Mao , Pei Zhang , Shuang Wu , Xiang-Juan Kong , Qiang Xiao

In this study, a new dual-responsive ratiometric fluorescence nanoprobe was rationally designed for heparin (Hep) detection. The negatively charged europium-based coordination polymers (Eu CPs) and positively charged fluorescent polydopamine nanoparticles (FPDA NPs) could assemble via electrostatic interaction, meanwhile, the fluorescence of these both reduced slightly owing to self-quenching (SQ) and inner-filter effect (IFE), respectively. Upon addition of Hep, the Eu CPs emission at 615 nm was markedly quenched due to electron transfer and SQ, while the FPDA NPs emission at 465 nm was enhanced marginally owing to mitigation of the IFE. These opposing signal changes yielded a robust ratiometric readout (I₄₆₅/I₆₁₅) for Hep detection. The probe showed a widely linear response over 0–16 μg/mL with a detection limit as low as 3.58 ng/mL. Furthermore, high sensitivity and accuracy of the probe enabled accurate analysis of Hep in human serum with favorable recoveries, highlighting its potential for biomedical analysis and clinical diagnostics.

本研究合理设计了一种新型的双响应比例荧光纳米探针，用于肝素检测。带负电荷的铕基配位聚合物（Eu CPs）和带正电荷的荧光聚多巴胺纳米粒子（FPDA NPs）可以通过静电相互作用进行组装，同时由于自猝灭（SQ）和内过滤效应（IFE），两者的荧光度略有下降。在加入Hep后，Eu CPs在615 nm处的发射由于电子转移和SQ而明显淬灭，而FPDA NPs在465 nm处的发射由于IFE的减缓而略有增强。这些相反的信号变化产生了强大的比率读数（I₄₆₅/I₆₁₅），用于Hep检测。该探针在0 ~ 16 μg/mL范围内具有良好的线性响应，检出限低至3.58 ng/mL。此外，该探针的高灵敏度和准确性使人血清中Hep的准确分析具有良好的回收率，突出了其在生物医学分析和临床诊断方面的潜力。

{"title":"A dual-responsive ratiometric fluorescence sensor for highly sensitive detection of heparin with Eu CPs and fluorescent polydopamine nanoparticles","authors":"Yan-Zhao Fang , Yan Zhang , Lin-Xin Du , He-Han Huang , Zhi-Jie Mao , Pei Zhang , Shuang Wu , Xiang-Juan Kong , Qiang Xiao","doi":"10.1016/j.saa.2025.127402","DOIUrl":"10.1016/j.saa.2025.127402","url":null,"abstract":"<div><div>In this study, a new dual-responsive ratiometric fluorescence nanoprobe was rationally designed for heparin (Hep) detection. The negatively charged europium-based coordination polymers (Eu CPs) and positively charged fluorescent polydopamine nanoparticles (FPDA NPs) could assemble via electrostatic interaction, meanwhile, the fluorescence of these both reduced slightly owing to self-quenching (SQ) and inner-filter effect (IFE), respectively. Upon addition of Hep, the Eu CPs emission at 615 nm was markedly quenched due to electron transfer and SQ, while the FPDA NPs emission at 465 nm was enhanced marginally owing to mitigation of the IFE. These opposing signal changes yielded a robust ratiometric readout (I₄₆₅/I₆₁₅) for Hep detection. The probe showed a widely linear response over 0–16 μg/mL with a detection limit as low as 3.58 ng/mL. Furthermore, high sensitivity and accuracy of the probe enabled accurate analysis of Hep in human serum with favorable recoveries, highlighting its potential for biomedical analysis and clinical diagnostics.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127402"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883238","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

Smart three-in-one detection platform: Chemical sensing, image recognition, and machine learning for rapid identification of tetracycline antibiotics 智能三合一检测平台：化学传感、图像识别、机器学习，快速识别四环素类抗生素

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127416

Haoyuan Ma , Lei Jia , Jiaying Li , Lina Zhang , Yongxin Li , Taofeng Zhu , Jun Xu

The hidden allergic reactions and cumulative toxic effects caused by antibiotic residues in aquatic products have become significant public health concerns. Among these, tetracycline antibiotics (TCs) pose considerable ecological risks and health threats due to their high molecular stability and prolonged environmental persistence. To address this challenge, this study developed a guanosine-5-monophosphate (GMP)-Tb/rhodamine B (RhB) multi-proportion ratiometric fluorescence probe array, integrated with computer vision and an intelligent color mapping recognition framework, to construct a comprehensive and intelligent solution for antibiotic identification. Specifically, the “You Only Look Once” version 5 s (YOLOv5s) model was utilized to automatically detect the reaction areas on the 96-well plate and extract RGB feature data. These features were then analyzed using k-Nearest Neighbor(KNN), support vector machines (SVM), and random forest(RF) classifiers for multi-dimensional modeling. Finally, the optimized model was integrated into a web application built using the Flask framework. Experimental results demonstrated that the system achieved an overall recognition accuracy of 94.4 % for TC, OTC, and CTC antibiotics within a concentration range of 0–50 μM; notably, the optimal KNN classifier achieved an F1-score of 1.00 on the validation set. This study successfully established a three-in-one analytical paradigm that integrates chemical sensing, image recognition, and intelligent decision-making, thereby providing an expandable technical platform for the rapid screening of environmental pollutants.

水产品中抗生素残留引起的隐性过敏反应和累积毒性效应已成为重大的公共卫生问题。其中，四环素类抗生素由于具有较高的分子稳定性和较长的环境持久性，对生态和健康构成了相当大的威胁。针对这一挑战，本研究开发了鸟苷-5-单磷酸鸟苷(GMP)-Tb/罗丹明B （RhB）多比例比例荧光探针阵列，结合计算机视觉和智能颜色映射识别框架，构建了抗生素识别的综合智能解决方案。具体而言，利用“You Only Look Once”版本5s （YOLOv5s）模型自动检测96孔板上的反应区域，提取RGB特征数据。然后使用k-最近邻（KNN）、支持向量机（SVM）和随机森林（RF）分类器对这些特征进行分析，以进行多维建模。最后，将优化后的模型集成到使用Flask框架构建的web应用程序中。实验结果表明，该系统在0 ~ 50 μM的浓度范围内，对TC、OTC和CTC抗生素的总体识别准确率为94.4%；值得注意的是，最优KNN分类器在验证集上的f1得分为1.00。本研究成功建立了集化学传感、图像识别、智能决策为一体的三合一分析范式，为环境污染物的快速筛选提供了可扩展的技术平台。

{"title":"Smart three-in-one detection platform: Chemical sensing, image recognition, and machine learning for rapid identification of tetracycline antibiotics","authors":"Haoyuan Ma , Lei Jia , Jiaying Li , Lina Zhang , Yongxin Li , Taofeng Zhu , Jun Xu","doi":"10.1016/j.saa.2025.127416","DOIUrl":"10.1016/j.saa.2025.127416","url":null,"abstract":"<div><div>The hidden allergic reactions and cumulative toxic effects caused by antibiotic residues in aquatic products have become significant public health concerns. Among these, tetracycline antibiotics (TCs) pose considerable ecological risks and health threats due to their high molecular stability and prolonged environmental persistence. To address this challenge, this study developed a guanosine-5-monophosphate (GMP)-Tb/rhodamine B (RhB) multi-proportion ratiometric fluorescence probe array, integrated with computer vision and an intelligent color mapping recognition framework, to construct a comprehensive and intelligent solution for antibiotic identification. Specifically, the “You Only Look Once” version 5 s (YOLOv5s) model was utilized to automatically detect the reaction areas on the 96-well plate and extract RGB feature data. These features were then analyzed using k-Nearest Neighbor(KNN), support vector machines (SVM), and random forest(RF) classifiers for multi-dimensional modeling. Finally, the optimized model was integrated into a web application built using the Flask framework. Experimental results demonstrated that the system achieved an overall recognition accuracy of 94.4 % for TC, OTC, and CTC antibiotics within a concentration range of 0–50 μM; notably, the optimal KNN classifier achieved an F1-score of 1.00 on the validation set. This study successfully established a three-in-one analytical paradigm that integrates chemical sensing, image recognition, and intelligent decision-making, thereby providing an expandable technical platform for the rapid screening of environmental pollutants.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127416"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883241","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

Human neuroglobin and H64A distal variant: How mutation and pH affect the heme pocket 人类神经红蛋白和H64A远端变异：突变和pH值如何影响血红素袋。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-29 DOI: 10.1016/j.saa.2025.127401

Mirco Meglioli , Laura Cesati , Gianantonio Battistuzzi , Marco Borsari , Federico Sebastiani , Giulietta Smulevich

Neuroglobins (Ngbs) are low spin heme proteins, with His64 and His96 residues bound to the distal and proximal positions of the heme iron, respectively. His64 must be displaced to allow the ligation of exogenous molecules to the heme, thus regulating ligand binding. In fact, in the absence of the distal His, at physiological pH, the protein becomes high spin in both the ferric and ferrous states. However, the variant undergoes a pH-dependent coordination/spin state transition to a hexacoordinated low-spin species at alkaline pH, featuring Lys67 as the distal endogenous ligand. Here, we have investigated the effect of pH on the wild-type (WT) protein and the distal H64A variant of human Ngb in solution by a combination of UV–Vis electronic absorption, Magnetic Circular Dichroism and resonant Raman spectroscopies. In the WT protein, only a vinyl substituent conformational change is observed with increasing pH, due to the strong stability of the bis-histidyl heme coordination. Conversely, in the H64A variant alkaline pH induces a major structural rearrangement of the active site with the distal coordination of Lys67 to the heme, a change in the strength of the hydrogen bonds of the propionate groups and a conformational rearrangement of one vinyl substituent. We propose that these findings are due to the modifications in the E-helix as a consequence of Lys67 deprotonation in both the WT and the variant. These results provide further details at the molecular level on the fundamental role of distal residues for heme binding within the active site and protein stability.

神经球蛋白（Ngbs）是一种低自旋血红素蛋白，其His64和His96残基分别结合在血红素铁的远端和近端位置。His64必须移位，以允许外源分子连接到血红素，从而调节配体结合。事实上，在没有远端His的情况下，在生理pH值下，蛋白质在铁态和铁态都变得高自旋。然而，该变体在碱性pH下经历pH依赖的配位/自旋状态转变为六配位的低自旋物种，以Lys67为远端内源性配体。本文采用紫外可见电子吸收、磁圆二色性和共振拉曼光谱相结合的方法，研究了pH对溶液中野生型（WT）蛋白和人类Ngb远端H64A变体的影响。在WT蛋白中，随着pH值的增加，只观察到乙烯基取代基构象的变化，这是由于双组氨酸血红素配位的强稳定性。相反，在H64A变体中，碱性pH诱导活性位点的主要结构重排，Lys67与血红素的远端配位，丙酸基团的氢键强度的变化以及一个乙烯基取代基的构象重排。我们认为这些发现是由于在WT和变体中由于Lys67去质子化而导致的e -螺旋的修饰。这些结果在分子水平上为血红素结合活性位点和蛋白质稳定性的远端残基的基本作用提供了进一步的细节。

{"title":"Human neuroglobin and H64A distal variant: How mutation and pH affect the heme pocket","authors":"Mirco Meglioli , Laura Cesati , Gianantonio Battistuzzi , Marco Borsari , Federico Sebastiani , Giulietta Smulevich","doi":"10.1016/j.saa.2025.127401","DOIUrl":"10.1016/j.saa.2025.127401","url":null,"abstract":"<div><div>Neuroglobins (Ngbs) are low spin heme proteins, with His64 and His96 residues bound to the distal and proximal positions of the heme iron, respectively. His64 must be displaced to allow the ligation of exogenous molecules to the heme, thus regulating ligand binding. In fact, in the absence of the distal His, at physiological pH, the protein becomes high spin in both the ferric and ferrous states. However, the variant undergoes a pH-dependent coordination/spin state transition to a hexacoordinated low-spin species at alkaline pH, featuring Lys67 as the distal endogenous ligand. Here, we have investigated the effect of pH on the wild-type (WT) protein and the distal H64A variant of human Ngb in solution by a combination of UV–Vis electronic absorption, Magnetic Circular Dichroism and resonant Raman spectroscopies. In the WT protein, only a vinyl substituent conformational change is observed with increasing pH, due to the strong stability of the bis-histidyl heme coordination. Conversely, in the H64A variant alkaline pH induces a major structural rearrangement of the active site with the distal coordination of Lys67 to the heme, a change in the strength of the hydrogen bonds of the propionate groups and a conformational rearrangement of one vinyl substituent. We propose that these findings are due to the modifications in the <em>E</em>-helix as a consequence of Lys67 deprotonation in both the WT and the variant. These results provide further details at the molecular level on the fundamental role of distal residues for heme binding within the active site and protein stability.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127401"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145936308","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

Evaluating the Accuracy of Partial Least Square Regression for Distillation Fractions from ATR-IR Spectra of Crude Oils, with a Focus on Selected Crudes and Fractions 从原油ATR-IR光谱中评估蒸馏馏分的偏最小二乘回归的准确性，重点是选定的原油和馏分。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127408

Slobodan Šašić, Connor Grant, Roy Mize, Deepak Patel, Maryro Mendez

Optimization software used for automated generation of partial-least-square (PLS) regression models for the distillation fractions of crude oils based on ATR-IR (attenuated total reflection infrared) spectra often yields multiple models with comparable accuracy and complexity. Selecting models solely based on highest accuracy (lowest cross-validation errors) may not always be the optimal analytical choice for certain crudes. If these crudes hold significant commercial importance, it is crucial to address suboptimal prediction quality through model updates and careful selection. This study focuses on two important crude oils, which experience these issues, and two specific fractions, 550 °C-fbp (final boiling point) and 232–342 °C, that exhibited the highest prediction errors. Updating the models with additional spectra from available crudes, and specifically adding the spectra of the two mentioned crudes, did not show any improvement as far as cross validation errors. The models with the lowest cross-validation errors were further evaluated based on their performance using previously acquired spectra of the two crudes in question. This analysis, weighted heavily by those crudes, reveals substantial differences in prediction errors among the updated models and compared to several models currently in use. Consequently, judicious selection of models for future predictions should consider both generally low cross-validation error and retroactive performance on high-volume, commercially important crudes.

基于ATR-IR（衰减全反射红外）光谱，用于自动生成原油蒸馏馏分的偏最小二乘（PLS）回归模型的优化软件通常会产生多个具有相当精度和复杂性的模型。对于某些原油，仅仅基于最高精度（最低交叉验证误差）选择模型可能并不总是最佳的分析选择。如果这些原油具有重要的商业价值，那么通过模型更新和仔细选择来解决次优预测质量是至关重要的。本研究的重点是两种重要的原油，它们经历了这些问题，以及两个特定馏分，550°C-fbp（终沸点）和232-342°C，表现出最大的预测误差。用现有原油的额外光谱更新模型，特别是添加上述两种原油的光谱，在交叉验证误差方面没有任何改善。交叉验证误差最低的模型使用先前获得的两种原油的光谱进一步评估其性能。这一分析在很大程度上受到了这些原始数据的影响，揭示了更新后的模型与目前使用的几个模型相比，在预测误差方面存在巨大差异。因此，为未来预测选择明智的模型时，应考虑通常较低的交叉验证误差和对大批量、具有重要商业价值的原油的追溯性能。

{"title":"Evaluating the Accuracy of Partial Least Square Regression for Distillation Fractions from ATR-IR Spectra of Crude Oils, with a Focus on Selected Crudes and Fractions","authors":"Slobodan Šašić, Connor Grant, Roy Mize, Deepak Patel, Maryro Mendez","doi":"10.1016/j.saa.2025.127408","DOIUrl":"10.1016/j.saa.2025.127408","url":null,"abstract":"<div><div>Optimization software used for automated generation of partial-least-square (PLS) regression models for the distillation fractions of crude oils based on ATR-IR (attenuated total reflection infrared) spectra often yields multiple models with comparable accuracy and complexity. Selecting models solely based on highest accuracy (lowest cross-validation errors) may not always be the optimal analytical choice for certain crudes. If these crudes hold significant commercial importance, it is crucial to address suboptimal prediction quality through model updates and careful selection. This study focuses on two important crude oils, which experience these issues, and two specific fractions, 550 °C-fbp (final boiling point) and 232–342 °C, that exhibited the highest prediction errors. Updating the models with additional spectra from available crudes, and specifically adding the spectra of the two mentioned crudes, did not show any improvement as far as cross validation errors. The models with the lowest cross-validation errors were further evaluated based on their performance using previously acquired spectra of the two crudes in question. This analysis, weighted heavily by those crudes, reveals substantial differences in prediction errors among the updated models and compared to several models currently in use. Consequently, judicious selection of models for future predictions should consider both generally low cross-validation error and retroactive performance on high-volume, commercially important crudes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127408"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145936211","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

Rigid π-conjugation engineering in twisted molecules for efficient dual-state emission and lipid droplet bioimaging 扭曲分子的刚性π共轭工程用于高效双态发射和脂滴生物成像

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2026-01-06 DOI: 10.1016/j.saa.2026.127452

Yuanzhuo Zhao , Wei Chen , Jinshan Xu , Hua Zhao , Xiangyu Xiao , Guomin Xia

Dual-state emission (DSE) luminophores hold great potential in optoelectronics and bioimaging, yet robust strategies for their efficient design remain elusive. Herein, we present a rational DSE design strategy by replacing one phenyl ring of the propeller-shaped triphenylamine (TPA) core with anthracene to extend π-conjugation, while methoxy groups fine-tune the electronic properties. This molecular design ensures sufficient π-π* transitions for high fluorescence in solution, while structural distortion suppresses π-π stacking, synergistically enhancing emission in the solid state. Thus, the resulting luminogens, TPAn and TPAn-OMe, exhibit highly efficient cyan (λ_em = 459 nm, Φ_PL = 73.5 %) and green (λ_em = 514 nm, Φ_PL = 61.2 %) emissions in n-hexane solution and ultrabright green (λ_em = 511 nm, Φ_PL = 77.1 %) and orange-yellow (λ_em = 567 nm, Φ_PL = 69.4 %) emissions in crystals. To our delight, these synergistic effects enable TPAn-OMe to targeted bioimaging of lipid droplets, even at nM concentrations. This strategy provides a versatile blueprint for designing efficient and tunable DSE luminophores across diverse molecular systems.

双态发射（DSE）发光基团在光电子学和生物成像领域具有巨大的潜力，但其有效设计的稳健策略仍然难以实现。本文提出了一种合理的DSE设计策略，即用蒽取代螺旋桨型三苯胺（TPA）核心的一个苯环来扩展π共轭，而甲氧基则对电子性质进行微调。这种分子设计保证了溶液中有足够的π-π*跃迁产生高荧光，而结构扭曲抑制了π-π堆叠，协同增强了固态中的发射。因此，TPAn和TPAn- ome在正己烷溶液中表现出高效的青色（λem = 459 nm， ΦPL = 73.5%）和绿色（λem = 514 nm， ΦPL = 61.2%）发射，在晶体中表现出超亮绿色（λem = 511 nm， ΦPL = 77.1%）和橙黄色（λem = 567 nm， ΦPL = 69.4%）发射。令我们高兴的是，这些协同效应使TPAn-OMe能够靶向脂滴的生物成像，即使在nM浓度下也是如此。该策略为设计跨不同分子系统的高效可调DSE发光团提供了一个通用蓝图。

{"title":"Rigid π-conjugation engineering in twisted molecules for efficient dual-state emission and lipid droplet bioimaging","authors":"Yuanzhuo Zhao , Wei Chen , Jinshan Xu , Hua Zhao , Xiangyu Xiao , Guomin Xia","doi":"10.1016/j.saa.2026.127452","DOIUrl":"10.1016/j.saa.2026.127452","url":null,"abstract":"<div><div>Dual-state emission (DSE) luminophores hold great potential in optoelectronics and bioimaging, yet robust strategies for their efficient design remain elusive. Herein, we present a rational DSE design strategy by replacing one phenyl ring of the propeller-shaped triphenylamine (TPA) core with anthracene to extend π-conjugation, while methoxy groups fine-tune the electronic properties. This molecular design ensures sufficient π-π* transitions for high fluorescence in solution, while structural distortion suppresses π-π stacking, synergistically enhancing emission in the solid state. Thus, the resulting luminogens, TPAn and TPAn-OMe, exhibit highly efficient cyan (λ<sub>em</sub> = 459 nm, Φ<sub>PL</sub> = 73.5 %) and green (λ<sub>em</sub> = 514 nm, Φ<sub>PL</sub> = 61.2 %) emissions in n-hexane solution and ultrabright green (λ<sub>em</sub> = 511 nm, Φ<sub>PL</sub> = 77.1 %) and orange-yellow (λ<sub>em</sub> = 567 nm, Φ<sub>PL</sub> = 69.4 %) emissions in crystals. To our delight, these synergistic effects enable TPAn-OMe to targeted bioimaging of lipid droplets, even at nM concentrations. This strategy provides a versatile blueprint for designing efficient and tunable DSE luminophores across diverse molecular systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127452"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940438","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

Viscosity-sensitive NIR probe for detecting cellular state transitions in Normal, Cancer and apoptotic cells 黏度敏感的近红外探针，用于检测正常、癌症和凋亡细胞的细胞状态转变

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2026-01-02 DOI: 10.1016/j.saa.2026.127430

Kiran , Anju Ranolia , Priyanka , Laxmi Narayan , Hussein Elrewey , Muhammad Wahajuddin , Parvin Kumar , Devender Singh , Gaurav Joshi , Jayant Sindhu

Intracellular viscosity serves as a biomarker for various diseases, as it is linked to multiple biological processes. Measuring intracellular viscosity precisely is essential for disease diagnosis and evaluating treatment efficacy. To address this, a viscosity-responsive, deep-red-emitting fluorescent probe (T5) has been synthesized using thiazolidinone and dimethylaminocinnamaldehyde as the acceptor and donor, respectively. The probe exhibits a “turn on” fluorescence response with high selectivity in highly viscous medium. The emission intensity of the probe at 641 nm increases progressively with increasing solvent viscosity. The working mechanism of the developed probe is primarily based on the restriction of intramolecular rotation (RIR) in a highly viscous medium, as further supported by DFT and TD-DFT analyses. The probe exhibits long-wavelength emission, which is advantageous for achieving deeper tissue penetration and higher sensitivity in bio-imaging applications. The practical applicability of the probe was evaluated by monitoring micro-environmental viscosity variations in a cell-based model comprising normal, cancerous and apoptotic MDA-MB-231 cells. Furthermore, the interaction of the probe with Bovine serum albumin (BSA) was investigated using UV–vis and fluorescence spectroscopy. Experimental results revealed that the probe binds within the hydrophobic cavity of BSA, a finding corroborated by molecular docking and dynamics studies. Overall, the developed sensor demonstrates strong potential not only as a sensitive detector of microenvironment viscosity in biological systems but also as a valuable tool for monitoring conformational changes in protein structures.

细胞内粘度作为多种疾病的生物标志物，因为它与多种生物过程有关。准确测定细胞内黏度对疾病诊断和评价治疗效果至关重要。为解决这一问题，以噻唑烷酮和二甲基氨基菊醛分别为受体和供体，合成了一种具有粘度响应的深红色荧光探针（T5）。该探针在高粘性介质中具有高选择性的“开启”荧光响应。探针在641 nm处的发射强度随着溶剂粘度的增加而逐渐增大。所开发探针的工作机制主要基于高粘性介质中分子内旋转（RIR）的限制，并得到DFT和TD-DFT分析的进一步支持。该探针具有长波发射，这有利于在生物成像应用中实现更深的组织穿透和更高的灵敏度。通过监测包括正常、癌变和凋亡的MDA-MB-231细胞在内的细胞模型的微环境粘度变化，评估了探针的实际适用性。此外，利用紫外可见光谱和荧光光谱研究了探针与牛血清白蛋白（BSA）的相互作用。实验结果表明，探针在BSA的疏水腔内结合，这一发现得到了分子对接和动力学研究的证实。总的来说，所开发的传感器显示出强大的潜力，不仅作为生物系统中微环境粘度的敏感检测器，而且作为监测蛋白质结构构象变化的有价值工具。

{"title":"Viscosity-sensitive NIR probe for detecting cellular state transitions in Normal, Cancer and apoptotic cells","authors":"Kiran , Anju Ranolia , Priyanka , Laxmi Narayan , Hussein Elrewey , Muhammad Wahajuddin , Parvin Kumar , Devender Singh , Gaurav Joshi , Jayant Sindhu","doi":"10.1016/j.saa.2026.127430","DOIUrl":"10.1016/j.saa.2026.127430","url":null,"abstract":"<div><div>Intracellular viscosity serves as a biomarker for various diseases, as it is linked to multiple biological processes. Measuring intracellular viscosity precisely is essential for disease diagnosis and evaluating treatment efficacy. To address this, a viscosity-responsive, deep-red-emitting fluorescent probe (<strong>T5</strong>) has been synthesized using thiazolidinone and dimethylaminocinnamaldehyde as the acceptor and donor, respectively. The probe exhibits a “<em>turn on</em>” fluorescence response with high selectivity in highly viscous medium. The emission intensity of the probe at 641 nm increases progressively with increasing solvent viscosity. The working mechanism of the developed probe is primarily based on the restriction of intramolecular rotation (RIR) in a highly viscous medium, as further supported by DFT and TD-DFT analyses. The probe exhibits long-wavelength emission, which is advantageous for achieving deeper tissue penetration and higher sensitivity in bio-imaging applications. The practical applicability of the probe was evaluated by monitoring micro-environmental viscosity variations in a cell-based model comprising normal, cancerous and apoptotic MDA-MB-231 cells. Furthermore, the interaction of the probe with Bovine serum albumin (BSA) was investigated using UV–vis and fluorescence spectroscopy. Experimental results revealed that the probe binds within the hydrophobic cavity of BSA, a finding corroborated by molecular docking and dynamics studies. Overall, the developed sensor demonstrates strong potential not only as a sensitive detector of microenvironment viscosity in biological systems but also as a valuable tool for monitoring conformational changes in protein structures.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127430"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940373","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

Rapid identification of adulteration in American ginseng powder using near-infrared spectroscopy combined with machine learning 近红外光谱结合机器学习快速鉴别西洋参粉中的掺假成分

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-29 DOI: 10.1016/j.saa.2025.127409

Dandan Zhai , Junjun Zhou , Jiayi Ma , Anqi Liu , Jinfeng Liu , Zibo Meng , Chenglong Qiu , Yu Yang , Nana Zhang , Peng Li

Rapid and reliable detection of adulteration in American ginseng (Panax quinquefolius L.) is essential for ensuring product integrity and safeguarding consumer health, as the powder is frequently adulterated with low-cost herbal substitutes. This study proposes a novel analytical framework integrating near-infrared (NIR) spectroscopy with machine learning modeling to identify adulteration involving Panax quinquefolius L, Angelica dahurica, Astragalus membranaceus, Panax notoginseng, and wheat flour. A total of 1680 samples were prepared, including 6 types of adulterants and 4 adulteration levels (20 %, 40 %, 60 %, and 80 %, w/w). Spectral data were preprocessed using noise reduction, baseline drift correction, and scatter correction. Principal component analysis (PCA) provided preliminary visualization of clustering trends, whereas four supervised classifiers—k-nearest neighbor (KNN), decision tree (DT), random forest (RF), and kernel extreme learning machine (KELM)—were comparatively assessed for classification performance. Among them, KELM achieved the best performance with an overall accuracy of 0.9560, precision/recall of 0.9629, and a Kappa coefficient of 0.9551 on the testing set. This study establishes an integrated NIR-chemometric framework using a hybrid-KELM for rapid, non-destructive, and interpretable authentication of American ginseng powder, where SHAP-based wavelength analysis highlights key spectral regions and provides practical guidance for developing simplified, application-specific NIR devices and broader detection of economically motivated adulteration in herbal products.

快速可靠地检测西洋参（Panax quinquefolius L.）中的掺假对于确保产品完整性和保护消费者健康至关重要，因为粉末中经常掺入低成本的草药替代品。本研究提出了一种新的分析框架，将近红外（NIR）光谱与机器学习建模相结合，用于识别涉及西洋参、白芷、黄芪、三七和小麦粉的掺假。共制备了1680份样品，包括6种掺假类型和4种掺假水平（20%、40%、60%、80%,w/w）。采用降噪、基线漂移校正和散射校正对光谱数据进行预处理。主成分分析（PCA）提供了聚类趋势的初步可视化，而四种监督分类器——k近邻（KNN）、决策树（DT）、随机森林（RF）和核极限学习机（KELM）——对分类性能进行了比较评估。其中，KELM在测试集上的总体准确率为0.9560，精密度/召回率为0.9629，Kappa系数为0.9551，表现最佳。本研究使用混合kelm建立了一个集成的NIR-化学计量学框架，用于快速、无损和可解释的西洋参粉认证，其中基于shap的波长分析突出了关键光谱区域，为开发简化的、特定应用的NIR设备和更广泛的检测经济驱动的草药产品掺假提供了实用指导。

{"title":"Rapid identification of adulteration in American ginseng powder using near-infrared spectroscopy combined with machine learning","authors":"Dandan Zhai , Junjun Zhou , Jiayi Ma , Anqi Liu , Jinfeng Liu , Zibo Meng , Chenglong Qiu , Yu Yang , Nana Zhang , Peng Li","doi":"10.1016/j.saa.2025.127409","DOIUrl":"10.1016/j.saa.2025.127409","url":null,"abstract":"<div><div>Rapid and reliable detection of adulteration in American ginseng (<em>Panax quinquefolius</em> L.) is essential for ensuring product integrity and safeguarding consumer health, as the powder is frequently adulterated with low-cost herbal substitutes. This study proposes a novel analytical framework integrating near-infrared (NIR) spectroscopy with machine learning modeling to identify adulteration involving <em>Panax quinquefolius</em> L, <em>Angelica dahurica</em>, <em>Astragalus membranaceus</em>, <em>Panax notoginseng</em>, and wheat flour. A total of 1680 samples were prepared, including 6 types of adulterants and 4 adulteration levels (20 %, 40 %, 60 %, and 80 %, <em>w</em>/w). Spectral data were preprocessed using noise reduction, baseline drift correction, and scatter correction. Principal component analysis (PCA) provided preliminary visualization of clustering trends, whereas four supervised classifiers—k-nearest neighbor (KNN), decision tree (DT), random forest (RF), and kernel extreme learning machine (KELM)—were comparatively assessed for classification performance. Among them, KELM achieved the best performance with an overall accuracy of 0.9560, precision/recall of 0.9629, and a Kappa coefficient of 0.9551 on the testing set. This study establishes an integrated NIR-chemometric framework using a hybrid-KELM for rapid, non-destructive, and interpretable authentication of American ginseng powder, where SHAP-based wavelength analysis highlights key spectral regions and provides practical guidance for developing simplified, application-specific NIR devices and broader detection of economically motivated adulteration in herbal products.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127409"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882645","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

Iron-doped carbon dot nanozymes with fluorescence and enzyme-like activity as dual-mode sensor for the detection of tetracycline 具有荧光和类酶活性的铁掺杂碳点纳米酶作为四环素检测的双模传感器。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127415

Zihan Li , Xiaoyu Liu , Yingmin Zhang , Xinxin Tong , Junhao Liu , Yongqian Lei , Pengran Guo , Weixin Liang , Mingyang Zhou , Shenghong Yang

Carbon dot nanozymes (CDNEs) hold great potential for constructing multi-modal analysis system, yet their practical applications remain constrained by the poor tunability of fluorescence and catalytic activity. In this study, we developed a novel CDNEs with good blue fluorescence and enzyme-like characteristic by directly doping iron ions during the synthesis of carbon dots. The partial reduction of Fe(III) to Fe(II) during the reaction and their coordination via FeO or FeN bonds endowed the CDNEs with high enzyme-like activity, which efficiently catalyzes the generation of reactive oxygen species (ROS) from H₂O₂. Based on the effects of tetracycline (TC) on the fluorescence signal and enzymatic activity of CDNEs, a dual-mode analysis system of TC utilizing both fluorescence and absorption was constructed. The proposed spectral-response method possess high sensitivity and selectivity, and the limit of detection can reach 20 nM. Moreover, a scanometric analysis mode also was developed based on the visually observable color change, which was suitable for the rapid on-site and high throughput detection of TC in real water samples with the recoveries of 90.2%–108.6%. This study offers a potent strategy for monitoring antibiotic pollution and facilitate the application of functionalized CDNEs in environmental and biomedical fields.

碳点纳米酶（ccdes）在构建多模态分析体系方面具有很大的潜力，但其荧光和催化活性的可调性较差，限制了其实际应用。在本研究中，我们通过在碳点合成过程中直接掺杂铁离子，开发了一种具有良好蓝色荧光和酶样特性的新型ccdna。在反应过程中，Fe（III）部分还原为Fe(II)，并通过FeO或FeN键配位，使CDNEs具有高酶样活性，有效催化H2O2生成活性氧（ROS）。基于四环素对CDNEs荧光信号和酶活性的影响，构建了四环素荧光和吸收双模分析系统。该方法具有较高的灵敏度和选择性，检测限可达20 nM。此外，还建立了一种基于视觉可观察颜色变化的扫描分析模式，适用于实际水样中TC的现场快速高通量检测，回收率为90.2% ~ 108.6%。该研究为抗生素污染监测提供了有效的策略，并促进了功能化CDNEs在环境和生物医学领域的应用。

{"title":"Iron-doped carbon dot nanozymes with fluorescence and enzyme-like activity as dual-mode sensor for the detection of tetracycline","authors":"Zihan Li , Xiaoyu Liu , Yingmin Zhang , Xinxin Tong , Junhao Liu , Yongqian Lei , Pengran Guo , Weixin Liang , Mingyang Zhou , Shenghong Yang","doi":"10.1016/j.saa.2025.127415","DOIUrl":"10.1016/j.saa.2025.127415","url":null,"abstract":"<div><div>Carbon dot nanozymes (CDNEs) hold great potential for constructing multi-modal analysis system, yet their practical applications remain constrained by the poor tunability of fluorescence and catalytic activity. In this study, we developed a novel CDNEs with good blue fluorescence and enzyme-like characteristic by directly doping iron ions during the synthesis of carbon dots. The partial reduction of Fe(III) to Fe(II) during the reaction and their coordination via Fe<img>O or Fe<img>N bonds endowed the CDNEs with high enzyme-like activity, which efficiently catalyzes the generation of reactive oxygen species (ROS) from H<sub>2</sub>O<sub>2</sub>. Based on the effects of tetracycline (TC) on the fluorescence signal and enzymatic activity of CDNEs, a dual-mode analysis system of TC utilizing both fluorescence and absorption was constructed. The proposed spectral-response method possess high sensitivity and selectivity, and the limit of detection can reach 20 nM. Moreover, a scanometric analysis mode also was developed based on the visually observable color change, which was suitable for the rapid on-site and high throughput detection of TC in real water samples with the recoveries of 90.2%–108.6%. This study offers a potent strategy for monitoring antibiotic pollution and facilitate the application of functionalized CDNEs in environmental and biomedical fields.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127415"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145907134","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