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

Chitosan–collagen–G-90 film enhances wound closure and collagen remodeling: FTIR imaging and PCA-kNN analysis 壳聚糖-胶原- g -90膜促进伤口愈合和胶原重塑：FTIR成像和PCA-kNN分析

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-05-05 Epub Date: 2026-01-16 DOI: 10.1016/j.saa.2026.127480

Fatemeh Elmi , Maryam Mitra Elmi , Lisa Vaccari , Diana E. Bedolla

Chitosan-based films containing different bioactive components were developed to assess their effect on wound healing in a dermal rat skin tissue. Four formulations pure chitosan, chitosan–collagen (ACS), chitosan conjugated with glycolipoprotein extract from earth worm, namely chitosan–G-90, and a mixture of three constituents, chitosan–ACS–G-90 were compared with an untreated control. 14 days post-injury, wound closure was greatest in the chitosan–ACS–G-90 group. Ratio mapping (1325–1351 cm⁻¹/1190–1357 cm⁻¹) confirmed that the chitosan–ACS–G-90 film provided the most consistent improvement in collagen organization, highlighting its superior role in matrix maturation. Vector-normalized, second-derivative spectra from the protein (1710–1475 cm⁻¹) and fingerprint (1800–900 cm⁻¹) regions revealed treatment-dependent variations in amide I/II profiles, collagen triple-helix markers (1338 cm⁻¹, 1203 cm⁻¹), and distinct absorptions in the carbohydrate associated region (∼1150–1000 cm⁻¹). These bands while often attributed to glycosaminoglycans or other ECM polysaccharides may also include overlapping contributions from collagen side chains and nucleic acid phosphate vibrations (DNA/RNA), reflecting the inherently complex biochemical composition of dermal ECM. Principal Component Analysis (PCA) clearly separated the chitosan–ACS–G-90 group from untreated dermis, with loadings associated with cross-link–related (∼1690 cm⁻¹) and amide I/II bands (∼1658 cm⁻¹, 1566–1543 cm⁻¹). Classification of PCA scores using k-Nearest Neighbors (kNN) achieved high accuracy (AUC = 0.993). These results show that the chitosan–ACS–G-90 accelerates wound closure and enhances collagen remodeling.

制备了含有不同生物活性成分的壳聚糖基薄膜，以评估其对大鼠真皮皮肤组织伤口愈合的影响。对纯壳聚糖、壳聚糖-胶原蛋白（ACS）、壳聚糖-地虫糖脂蛋白提取物（壳聚糖- g -90）和壳聚糖- ACS - g -90三种成分的混合物进行了对比研究。损伤后14 d，壳聚糖- acs - g -90组伤口愈合效果最好。比值图（1325-1351 cm−1/1190 - 1357 cm−1）证实壳聚糖- acs - g -90膜对胶原组织的改善最为一致，突出了其在基质成熟中的优越作用。来自蛋白质（1710-1475 cm−1）和指纹（1800-900 cm−1）区域的矢量归一化二阶导数光谱揭示了酰胺I/II谱、胶原三螺旋标记（1338 cm−1、1203 cm−1）和碳水化合物相关区域（~ 1150-1000 cm−1）的不同吸收依赖于处理的变化。这些条带虽然通常归因于糖胺聚糖或其他ECM多糖，但也可能包括胶原侧链和核酸磷酸振动（DNA/RNA）的重叠贡献，反映了真皮ECM固有的复杂生化组成。主成分分析（PCA）清楚地从未经处理的真皮层中分离出壳聚糖- acs - g -90组，其负载与交联相关（~ 1690 cm−1）和酰胺I/II带（~ 1658 cm−1,1566-1543 cm−1）相关。使用k-Nearest Neighbors （kNN）对PCA评分进行分类，准确率较高（AUC = 0.993）。这些结果表明壳聚糖- acs - g -90促进创面愈合和胶原重塑。

{"title":"Chitosan–collagen–G-90 film enhances wound closure and collagen remodeling: FTIR imaging and PCA-kNN analysis","authors":"Fatemeh Elmi , Maryam Mitra Elmi , Lisa Vaccari , Diana E. Bedolla","doi":"10.1016/j.saa.2026.127480","DOIUrl":"10.1016/j.saa.2026.127480","url":null,"abstract":"<div><div>Chitosan-based films containing different bioactive components were developed to assess their effect on wound healing in a dermal rat skin tissue. Four formulations pure chitosan, chitosan–collagen (ACS), chitosan conjugated with glycolipoprotein extract from earth worm, namely chitosan–G-90, and a mixture of three constituents, chitosan–ACS–G-90 were compared with an untreated control. 14 days post-injury, wound closure was greatest in the chitosan–ACS–G-90 group. Ratio mapping (1325–1351 cm<sup>−1</sup>/1190–1357 cm<sup>−1</sup>) confirmed that the chitosan–ACS–G-90 film provided the most consistent improvement in collagen organization, highlighting its superior role in matrix maturation. Vector-normalized, second-derivative spectra from the protein (1710–1475 cm<sup>−1</sup>) and fingerprint (1800–900 cm<sup>−1</sup>) regions revealed treatment-dependent variations in amide I/II profiles, collagen triple-helix markers (1338 cm<sup>−1</sup>, 1203 cm<sup>−1</sup>), and distinct absorptions in the carbohydrate associated region (∼1150–1000 cm<sup>−1</sup>). These bands while often attributed to glycosaminoglycans or other ECM polysaccharides may also include overlapping contributions from collagen side chains and nucleic acid phosphate vibrations (DNA/RNA), reflecting the inherently complex biochemical composition of dermal ECM. Principal Component Analysis (PCA) clearly separated the chitosan–ACS–G-90 group from untreated dermis, with loadings associated with cross-link–related (∼1690 cm<sup>−1</sup>) and amide I/II bands (∼1658 cm<sup>−1</sup>, 1566–1543 cm<sup>−1</sup>). Classification of PCA scores using k-Nearest Neighbors (kNN) achieved high accuracy (AUC = 0.993). These results show that the chitosan–ACS–G-90 accelerates wound closure and enhances collagen remodeling.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127480"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076362","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

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 : 2026-05-05 Epub 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。

{"title":"Non-destructive identification of oolong tea varieties using near-infrared spectroscopy combined with hilbert bootstrapping component shrinkage algorithm","authors":"Xin Zhou , Zuqi Zhou , Jun Sun , Yao Tang , Jian Wang , Kunshan Yao","doi":"10.1016/j.saa.2026.127510","DOIUrl":"10.1016/j.saa.2026.127510","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127510"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076361","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

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 : 2026-05-05 Epub 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。

{"title":"pH- and nitroreductase-responsive SERS acupuncture needles enabling ratiometric detection in both solution and tissue environments","authors":"Qingmei Zhong, Xiaomei Rong, Jiayi Liu, Huixiang Zong, Chuan Yan","doi":"10.1016/j.saa.2026.127521","DOIUrl":"10.1016/j.saa.2026.127521","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127521"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076364","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 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 : 2026-05-05 Epub 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。

{"title":"Rapid determination of chloropropanol in edible vegetable oil by the combination of a simple fluorescence sensor and chemometrics","authors":"Haiyang Gu , Yuhan Hu , Yining Dong , Chunxia Dai , Huang Dai , Riqin Lv , Weiwei Zhang","doi":"10.1016/j.saa.2026.127518","DOIUrl":"10.1016/j.saa.2026.127518","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127518"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076495","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

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 : 2026-05-05 Epub 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。

{"title":"Zr-MOF boosted silver nanospheres for integrated SERS detection and solar photo-removal of hazardous contaminants","authors":"Minzhe Li, Yiwen Gui, Ao Chen, Ning Cai, Jumei Li","doi":"10.1016/j.saa.2026.127525","DOIUrl":"10.1016/j.saa.2026.127525","url":null,"abstract":"<div><div>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<sup>−9</sup> M, 10<sup>−8</sup> M, and 10<sup>−9</sup> 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.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127525"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146045222","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

Qualitative identification of Bombyx batryticatus and its counterfeits using hyperspectral imaging and deep learning 利用高光谱成像和深度学习技术定性鉴定瓢虫及其伪品。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-05-05 Epub Date: 2026-01-26 DOI: 10.1016/j.saa.2026.127526

Boxin Li , Shiping Zhu , Shengling Zhou , Hua Huang , Hanbin Liu , Hao Jiang

Bombyx batryticatus, an important medicinal animal material in the traditional medicinal systems of China, Japan, and Korea, is in high demand due to its unique medicinal value. However, the widespread circulation of counterfeit Bombyx batryticatus (borax-treated) in the market poses a significant threat to the quality and safety of traditional Chinese medicines. This study proposes an efficient and non-destructive method for the authentication of Bombyx batryticatus by integrating hyperspectral imaging with deep learning techniques. For image-based analysis, a multi-feature fusion dataset was constructed by combining true-color composite images with features extracted from each hyperspectral channel via Principal Component Analysis. An improved ResNeXt50-KS model was proposed, integrating a Spatial and Channel Synergistic Attention (SCSA) module and Kolmogorov-Arnold network (KAN) On the fused feature dataset, the ResNeXt50-KS model achieved an authenticity classification accuracy of 98.58%. To delve deeper into the spectral characteristics of the samples, spectral data were augmented using a generative adversarial network (GAN), and a one-dimensional convolutional neural network (1D-CNN) was then constructed to automatically extract spectral features. This approach enabled both authenticity identification and geographical origin classification of Bombyx batryticatus. The 1D-CNN achieved an accuracy of 100% in authenticity discrimination. When transferred to the task of origin identification, the model maintained a high classification accuracy of 95.59%. The results demonstrate that the integration of hyperspectral and deep learning methods enables rapid and non-destructive identification of Bombyx batryticatus, providing effective technical support for quality control and market supervision of Chinese medicinal materials.

瓢虫（Bombyx batryticatus）是中、日、韩三国传统医药体系中重要的药用动物原料，具有独特的药用价值，需求量很大。然而，市场上广泛流通的假药（硼砂处理）对中药的质量和安全构成了重大威胁。本研究将高光谱成像技术与深度学习技术相结合，提出了一种高效、无损的瓢虫鉴定方法。在基于图像的分析中，通过主成分分析，将真彩色合成图像与各高光谱通道提取的特征相结合，构建多特征融合数据集。结合空间与通道协同注意（SCSA）模块和Kolmogorov-Arnold网络（KAN），提出了一种改进的ResNeXt50-KS模型，在融合特征数据集上，ResNeXt50-KS模型的真实性分类准确率达到了98.58%。为了更深入地研究样品的光谱特征，使用生成对抗网络（GAN）增强光谱数据，然后构建一维卷积神经网络（1D-CNN）来自动提取光谱特征。该方法既可用于家蚕的真伪鉴定，又可用于家蚕的地理来源分类。1D-CNN的真伪判别准确率达到100%。当转移到产地识别任务时，该模型保持了95.59%的较高分类准确率。结果表明，高光谱与深度学习相结合的方法能够实现对家蚕的快速、无损鉴定，为中药材的质量控制和市场监管提供有效的技术支持。

{"title":"Qualitative identification of Bombyx batryticatus and its counterfeits using hyperspectral imaging and deep learning","authors":"Boxin Li , Shiping Zhu , Shengling Zhou , Hua Huang , Hanbin Liu , Hao Jiang","doi":"10.1016/j.saa.2026.127526","DOIUrl":"10.1016/j.saa.2026.127526","url":null,"abstract":"<div><div>Bombyx batryticatus, an important medicinal animal material in the traditional medicinal systems of China, Japan, and Korea, is in high demand due to its unique medicinal value. However, the widespread circulation of counterfeit Bombyx batryticatus (borax-treated) in the market poses a significant threat to the quality and safety of traditional Chinese medicines. This study proposes an efficient and non-destructive method for the authentication of Bombyx batryticatus by integrating hyperspectral imaging with deep learning techniques. For image-based analysis, a multi-feature fusion dataset was constructed by combining true-color composite images with features extracted from each hyperspectral channel via Principal Component Analysis. An improved ResNeXt50-KS model was proposed, integrating a Spatial and Channel Synergistic Attention (SCSA) module and Kolmogorov-Arnold network (KAN) On the fused feature dataset, the ResNeXt50-KS model achieved an authenticity classification accuracy of 98.58%. To delve deeper into the spectral characteristics of the samples, spectral data were augmented using a generative adversarial network (GAN), and a one-dimensional convolutional neural network (1D-CNN) was then constructed to automatically extract spectral features. This approach enabled both authenticity identification and geographical origin classification of Bombyx batryticatus. The 1D-CNN achieved an accuracy of 100% in authenticity discrimination. When transferred to the task of origin identification, the model maintained a high classification accuracy of 95.59%. The results demonstrate that the integration of hyperspectral and deep learning methods enables rapid and non-destructive identification of Bombyx batryticatus, providing effective technical support for quality control and market supervision of Chinese medicinal materials.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127526"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146109306","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

Trace-level detection of free polycyclic aromatic hydrocarbons based on magnetic driving and deep learning-assisted recognition 基于磁驱动和深度学习辅助识别的痕量游离多环芳烃检测。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-05-05 Epub Date: 2026-01-27 DOI: 10.1016/j.saa.2026.127531

Yaping Tian , Zhiqin Geng , Zhendong Su , Yuanyuan Liu , Dingfang Zhang , Shoufeng Tang , Pengyan Wu , Xinming Nie

Polycyclic aromatic hydrocarbons (PAHs) are persistent organic pollutants with strong carcinogenicity and bioaccumulation, posing serious threats to aquatic ecosystems and human health. However, the sensitive and accurate detection of trace-level PAHs in water remains a significant challenge. In this study, a surface-enhanced Raman spectroscopy (SERS) strategy integrating magnetic-driven enrichment, cyclodextrin-specific molecular capture, and deep learning-based spectral analysis was developed for the rapid detection of PAHs in water. A ring-shaped Fe₃O₄@Au substrate (Mag_SERS) modified with thiolated β-cyclodextrin (SD) enabled host–guest inclusion and promoted favorable molecular orientation under applied magnetic field. Electromagnetic field simulations using COMSOL and DFT calculations revealed the presence of abundant electromagnetic “hot spots” and identified an Au → SD → PAH charge-transfer pathways, both contributing to substantial Raman signals enhancement. To address severe spectral overlap among structurally similar PAHs, a Sparrow Search Algorithm-optimized CNN-LSTM-Attention (SCLA) model was constructed, achieving a classification accuracy exceeding 98% and a detection limit as low as 10⁻⁸ M. The proposed method provides a rapid, intelligent, and field-deployable SERS platform for the accurate monitoring of PAHs in complex environmental water samples.

多环芳烃（PAHs）是一种具有强致癌性和生物蓄积性的持久性有机污染物，对水生生态系统和人类健康构成严重威胁。然而，对水中痕量多环芳烃的敏感和准确检测仍然是一个重大挑战。在这项研究中，结合磁驱动富集、环糊精特异性分子捕获和基于深度学习的光谱分析，开发了一种表面增强拉曼光谱（SERS）策略，用于水中多环芳烃的快速检测。巯基化β-环糊精（SD）修饰的环状Fe₃O₄@Au底物（Mag_SERS）在外加磁场作用下实现了主-客体包合，促进了良好的分子取向。利用COMSOL和DFT计算进行的电磁场模拟显示，存在大量的电磁“热点”，并确定了Au→SD→PAH的电荷转移途径，这两种途径都有助于大幅增强拉曼信号。针对结构相似的多环芳烃之间存在严重的光谱重叠问题，构建了基于Sparrow搜索算法优化的CNN-LSTM-Attention （SCLA）模型，分类精度超过98%，检测限低至10-8 m。该方法为复杂环境水样中多环芳烃的精确监测提供了快速、智能、可现场部署的SERS平台。

{"title":"Trace-level detection of free polycyclic aromatic hydrocarbons based on magnetic driving and deep learning-assisted recognition","authors":"Yaping Tian , Zhiqin Geng , Zhendong Su , Yuanyuan Liu , Dingfang Zhang , Shoufeng Tang , Pengyan Wu , Xinming Nie","doi":"10.1016/j.saa.2026.127531","DOIUrl":"10.1016/j.saa.2026.127531","url":null,"abstract":"<div><div>Polycyclic aromatic hydrocarbons (PAHs) are persistent organic pollutants with strong carcinogenicity and bioaccumulation, posing serious threats to aquatic ecosystems and human health. However, the sensitive and accurate detection of trace-level PAHs in water remains a significant challenge. In this study, a surface-enhanced Raman spectroscopy (SERS) strategy integrating magnetic-driven enrichment, cyclodextrin-specific molecular capture, and deep learning-based spectral analysis was developed for the rapid detection of PAHs in water. A ring-shaped Fe₃O₄@Au substrate (Mag_SERS) modified with thiolated β-cyclodextrin (SD) enabled host–guest inclusion and promoted favorable molecular orientation under applied magnetic field. Electromagnetic field simulations using COMSOL and DFT calculations revealed the presence of abundant electromagnetic “hot spots” and identified an Au → SD → PAH charge-transfer pathways, both contributing to substantial Raman signals enhancement. To address severe spectral overlap among structurally similar PAHs, a Sparrow Search Algorithm-optimized CNN-LSTM-Attention (SCLA) model was constructed, achieving a classification accuracy exceeding 98% and a detection limit as low as 10<sup>−8</sup> M. The proposed method provides a rapid, intelligent, and field-deployable SERS platform for the accurate monitoring of PAHs in complex environmental water samples.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127531"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146101209","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

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 : 2026-05-05 Epub 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。

{"title":"Machine learning-assisted ratiometric fluorescent sensing platform based on antenna effect in Tb-doped metal–organic framework for visual quantification of enoxacin","authors":"Yulong Han , Huanhuan Lu , Haili Liu , Hengye Chen , Wei Lan , Xinming Lv , Wanjun Long , Haiyan Fu","doi":"10.1016/j.saa.2026.127517","DOIUrl":"10.1016/j.saa.2026.127517","url":null,"abstract":"<div><div>In this work, a ratiometric fluorescent sensing platform based on the antenna effect in Tb-doped metal<strong>–</strong>organic framework (Tb-MOF) was constructed for sensitive and visual detection of enoxacin (Eno). The coordination of Tb<sup>3+</sup> 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.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127517"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076492","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 hyperspectral co-design framework guided by occlusion sensitivity for early mould detection in bamboo 基于遮挡敏感性的高光谱协同设计框架在竹材霉菌早期检测中的应用。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-05-05 Epub Date: 2026-02-02 DOI: 10.1016/j.saa.2026.127546

Ziruan Lin , Zhiyu Ma , Xuan Chu , Han Fu , Hongyu Wei , Hongli Liu

Schizostachyum funghomii McClure is a bamboo species vital to traditional craftsmanship. However, it is highly susceptible to mould, which degrades material quality and poses health risks from mycotoxins. While hyperspectral imaging (HSI) combined with deep learning (DL) offers a promising detection method, yet aligning feature selection with model design remains a challenge. This study introduces a co-design engineering framework that leverages Occlusion Sensitivity (OS) analysis to integrate model optimization and feature selection. The framework was implemented in two stages. First, OS analysis served as a diagnostic tool, revealing that baseline networks over-relied on spatial textures. This diagnosis informed the targeted architectural refinement of a ResNet model into a lightweight version (ResNet-HS). By shifting focus from spatial patterns toward core spectral features, ResNet-HS improved validation accuracy on full-spectrum data from 87.04% to 95.06%. Second, an OS-guided algorithm was developed to select characteristic wavelengths based on their direct contribution to model decisions. A concise set of seven wavelengths was identified. The final lightweight model, using only these bands, achieved a validation accuracy of 90.74%, maintaining robust performance despite a 97% reduction in spectral data. This result exceeded a CARS-SPA-based model (87.65% with 14 bands) and was comparable to a PCA Loading-based model (91.36% with 12 bands). By transforming OS into an active co-optimization engine, this research establishes an integrated framework for developing hyperspectral systems that balance accuracy, efficiency, and interpretability.

裂竹（Schizostachyum funghomii McClure）是传统工艺中至关重要的竹种。然而，它极易受到霉菌的影响，这会降低材料质量，并造成真菌毒素带来的健康风险。虽然高光谱成像（HSI）与深度学习（DL）相结合提供了一种很有前途的检测方法，但将特征选择与模型设计相结合仍然是一个挑战。本研究引入了一个协同设计工程框架，该框架利用遮挡敏感性（OS）分析来集成模型优化和特征选择。该框架分两个阶段实施。首先，OS分析作为诊断工具，揭示了基线网络对空间纹理的过度依赖。这一诊断为ResNet模型的目标架构改进提供了信息，使其成为轻量级版本（ResNet- hs）。通过将焦点从空间格局转向核心光谱特征，ResNet-HS将全光谱数据的验证精度从87.04%提高到95.06%。其次，开发了一种os引导算法，根据特征波长对模型决策的直接贡献来选择特征波长。确定了一组简洁的七个波长。最终的轻量化模型，仅使用这些波段，实现了90.74%的验证精度，尽管光谱数据减少了97%，但仍保持了稳健的性能。该结果超过了基于cars - spa的模型（87.65%，14个波段），与基于PCA加载的模型（91.36%，12个波段）相当。通过将操作系统转换为主动协同优化引擎，本研究建立了一个集成框架，用于开发平衡精度、效率和可解释性的高光谱系统。

{"title":"A hyperspectral co-design framework guided by occlusion sensitivity for early mould detection in bamboo","authors":"Ziruan Lin , Zhiyu Ma , Xuan Chu , Han Fu , Hongyu Wei , Hongli Liu","doi":"10.1016/j.saa.2026.127546","DOIUrl":"10.1016/j.saa.2026.127546","url":null,"abstract":"<div><div><em>Schizostachyum funghomii</em> McClure is a bamboo species vital to traditional craftsmanship. However, it is highly susceptible to mould, which degrades material quality and poses health risks from mycotoxins. While hyperspectral imaging (HSI) combined with deep learning (DL) offers a promising detection method, yet aligning feature selection with model design remains a challenge. This study introduces a co-design engineering framework that leverages Occlusion Sensitivity (OS) analysis to integrate model optimization and feature selection. The framework was implemented in two stages. First, OS analysis served as a diagnostic tool, revealing that baseline networks over-relied on spatial textures. This diagnosis informed the targeted architectural refinement of a ResNet model into a lightweight version (ResNet-HS). By shifting focus from spatial patterns toward core spectral features, ResNet-HS improved validation accuracy on full-spectrum data from 87.04% to 95.06%. Second, an OS-guided algorithm was developed to select characteristic wavelengths based on their direct contribution to model decisions. A concise set of seven wavelengths was identified. The final lightweight model, using only these bands, achieved a validation accuracy of 90.74%, maintaining robust performance despite a 97% reduction in spectral data. This result exceeded a CARS-SPA-based model (87.65% with 14 bands) and was comparable to a PCA Loading-based model (91.36% with 12 bands). By transforming OS into an active co-optimization engine, this research establishes an integrated framework for developing hyperspectral systems that balance accuracy, efficiency, and interpretability.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127546"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146151603","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 naphthalimide-based fluorescent probes for highly selective detection of carboxylesterase activity 基于萘酰亚胺的比例荧光探针用于高选择性检测羧酸酯酶活性。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2026-05-05 Epub Date: 2026-02-04 DOI: 10.1016/j.saa.2026.127548

Jizhen Shang , Yidian Zheng , Yan Zhang , Jiahui He , Peixi Wu , Jiaxun He , Han Zhao , Qidong Wang , Shuai Li , Yuchun Qiao , Hua Wang

Carboxylesterase (CES) is a key Phase I metabolic enzyme, and the accurate assessment of its activity is essential for studies in drug metabolism, toxicology, and disease diagnosis. However, many existing fluorescent probes suffer from cross-reactivity with homologous enzymes such as acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). In this study, we designed carbamate as a CES-specific hydrolyzable moiety and conjugated it to the highly photostable naphthalimide fluorophore NIOH via either chlorinated or non-chlorinated self-immolative linkers, thereby developing two ratiometric fluorescent probes, NI-Cl and NI-W. Both probes exhibited negligible responses to AChE and BChE while enabling selective and sensitive ratiometric detection of CES. NI-Cl demonstrated an exceptionally low detection limit of 0.038 U/mL, and NI-W also showed strong performance with a detection limit of 0.048 U/mL. Importantly, NI-Cl successfully visualized endogenous CES activity in different live cells, providing a robust tool for elucidating the physiological and pathological roles of CES.

羧酸酯酶（Carboxylesterase， CES）是一种关键的I期代谢酶，其活性的准确评估对药物代谢、毒理学和疾病诊断的研究至关重要。然而，许多现有的荧光探针与同源酶如乙酰胆碱酯酶（AChE）和丁基胆碱酯酶（BChE）存在交叉反应性。在本研究中，我们将氨基甲酸酯设计为ces特异性水解片段，并通过氯化或非氯化自溶连接剂将其与高度光稳定的萘酰亚胺荧光基团NIOH结合，从而开发了NI-Cl和NI-W两种比例荧光探针。两种探针对AChE和BChE的反应都可以忽略不计，同时能够选择性和敏感地检测CES。NI-Cl的检出限极低，为0.038 U/mL， NI-W的检出限也很好，为0.048 U/mL。重要的是，NI-Cl成功地可视化了不同活细胞中的内源性CES活性，为阐明CES的生理和病理作用提供了强有力的工具。

{"title":"Ratiometric naphthalimide-based fluorescent probes for highly selective detection of carboxylesterase activity","authors":"Jizhen Shang , Yidian Zheng , Yan Zhang , Jiahui He , Peixi Wu , Jiaxun He , Han Zhao , Qidong Wang , Shuai Li , Yuchun Qiao , Hua Wang","doi":"10.1016/j.saa.2026.127548","DOIUrl":"10.1016/j.saa.2026.127548","url":null,"abstract":"<div><div>Carboxylesterase (CES) is a key Phase I metabolic enzyme, and the accurate assessment of its activity is essential for studies in drug metabolism, toxicology, and disease diagnosis. However, many existing fluorescent probes suffer from cross-reactivity with homologous enzymes such as acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). In this study, we designed carbamate as a CES-specific hydrolyzable moiety and conjugated it to the highly photostable naphthalimide fluorophore <strong>NIOH</strong> via either chlorinated or non-chlorinated self-immolative linkers, thereby developing two ratiometric fluorescent probes, <strong>NI-Cl</strong> and <strong>NI-W</strong>. Both probes exhibited negligible responses to AChE and BChE while enabling selective and sensitive ratiometric detection of CES. <strong>NI-Cl</strong> demonstrated an exceptionally low detection limit of 0.038 U/mL, and <strong>NI-W</strong> also showed strong performance with a detection limit of 0.048 U/mL. Importantly, <strong>NI-Cl</strong> successfully visualized endogenous CES activity in different live cells, providing a robust tool for elucidating the physiological and pathological roles of CES.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127548"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146168750","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