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Biomimetic MOF/MIPs carbohydrate microfluidic paper chip: A versatile sialic acid detection platform from point-of-care screening to food rapid analysis. 仿生MOF/MIPs碳水化合物微流控纸芯片:从护理点筛选到食品快速分析的多功能唾液酸检测平台。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-04 DOI: 10.1016/j.talanta.2026.129490
Zhi Sun, Donghui Wang, Nan Wang, Juan Jin, Yiming Zhang

The development of new technologies for at-home self-testing holds promising potential for chronic disease management and monitoring. Recently, microfluidic paper-based analytical devices (μPADs) have demonstrated versatile capabilities for point-of-care testing (POCT). Sialic acid (SA), closely linked to the modification of glycoproteins in vivo, serves as an important biomarker for home-based self-testing. In this study, a novel paper-based microfluidic biomimetic chip (FP@Zr-BA@MIP) was successfully developed using boronate affinity surface imprinting technology. This chip exhibited a high adsorption capacity (Qe = 352.83 mg g-1), good selectivity (imprinting factor, IF = 3.67), rapid detection efficiency (within 30 min), and excellent anti-interference capability against sialic acid. Additionally, a visual sensing system was integrated into the platform, enabling rapid, visual, and quantitative analysis of SA. A linear range of 0.1-25 mg L-1 was achieved, with the limit of detection (LOD) and limit of quantitation (LOQ) as low as 0.066 mg L-1 and 0.21 mg L-1, respectively. The synergistic combination of the simple operational features inherent to paper-based microfluidics and the intuitive readout advantage of visual sensing significantly enhanced the simplicity and overall efficiency of the detection process. This design offers a novel approach for realizing a POCT platform for non-invasive analysis of SA.

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引用次数: 0
Integrated electrochemical platform modified with a carbon black-cerium oxide nanocomposite for the simultaneous sensing of rifampicin and isoniazid in biological and environmental samples. 碳黑-氧化铈纳米复合材料修饰的集成电化学平台用于生物和环境样品中利福平和异烟肼的同时传感。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-04 DOI: 10.1016/j.talanta.2026.129493
Gustavo Zanon de Moraes Goes de Oliveira, Francisco Walison Lima Silva, Claudio Sabbatini Capella Lopes, Michele Verena Conceição Oliveira da Silva, Edson Nossol, Ricardo Erthal Santelli, Lucas Vinicius de Faria, Emerson Schwingel Ribeiro, Fernando Henrique Cincotto

Tuberculosis is a major infectious disease with high global mortality, and its first-line drugs, rifampicin (RIF) and isoniazid (INZ), are associated with serious adverse effects and public health risks when improperly administered, due to toxicity, environmental residues, and the potential induction of mycobacterial resistance. Low-cost, rapid analytical methods with simple instrumentation, particularly electrochemical approaches using screen-printed carbon electrodes (SPCE), are highly desirable for detecting these drugs. In this work, a novel electrochemical method for the simultaneous quantification of RIF and INZ was developed employing linear sweep voltammetry (LSV) as the analytical technique. As an electrochemical platform, a miniaturized and portable carbon-integrated substrate system was modified via drop-casting using a nanocomposite based on carbon black (CB) with cerium oxide (CeO2), which was comprehensively characterized using structural, morphological, and electrochemical analyses. Importantly, this CB/CeO2 material offered a drastic synergic effect for improving the electrochemical response of both antibiotics. The voltammetric strategy provided wide linear ranges for INZ (3.66 to 343.0 μmol L-1) and RIF (0.611 to 57.3 μmol L-1) with limits of detection of 0.638 μmol L-1 and 0.0390 μmol L-1, respectively. In addition, the sensor exhibited excellent fabrication reproducibility with RSD <4.76 %, as well as high selectivity for the analyte, making SPCE/CB/CeO2 applicable to tap water, human urine, and synthetic human serum, with satisfactory recoveries ranging from 96.9 to 106 % demonstrating its potential for monitoring aquatic and biological matrices.

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引用次数: 0
Highly sensitive electrochemical sensor based on hydrazine-functionalized metal-organic framework for simultaneous determination of Pb2+ and Cd2+ in food and environmental samples. 基于肼功能化金属有机骨架的高灵敏度电化学传感器用于食品和环境样品中Pb2+和Cd2+的同时测定。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-03 DOI: 10.1016/j.talanta.2026.129480
Beheshteh Ajdari, Tayyebeh Madrakian, Abbas Afkhami, Hossein Ahmadi, Mohammad Ali Zolfigol

Heavy metals, such as Pb2+ and Cd2+, pose significant risks to human health and ecosystems due to their toxicity and bioaccumulation. This study presents a novel electrochemical sensor utilizing a hydrazine-functionalized metal-organic framework (MOF-Hydrazine) modified glassy carbon electrode for the simultaneous detection of Pb2+ and Cd2+ ions in food and environmental samples. The MOF-Hydrazine composite, synthesized via a solvothermal method, exhibits high surface area, tunable porosity, and enhanced electrocatalytic properties, enabling superior sensitivity and selectivity. Square wave anodic stripping voltammetry (SWASV) was employed, optimized through Plackett-Burman and Box-Behnken designs, to achieve detection limits of 0.0005 nmol L-1 for Pb2+ and 0.004 nmol L-1 for Cd2+, surpassing many conventional methods. The sensor demonstrated excellent linearity (0.002-200 nmol L-1 for Pb2+, 0.01-100 nmol L-1 for Cd2+), repeatability (RSD <2.43%), and stability (retaining >94% response after four weeks). Real-sample analysis of food and water matrices showed results consistent with ICP-OES, with no significant interference from common ions. This cost-effective, rapid, and sensitive sensor offers a sustainable alternative for trace metal monitoring, with potential for portable, on-site applications in environmental and food safety assessments.

重金属,如Pb2+和Cd2+,由于其毒性和生物蓄积性,对人类健康和生态系统构成重大风险。本研究提出了一种新型电化学传感器,利用肼功能化金属有机框架(MOF-Hydrazine)修饰的玻碳电极同时检测食品和环境样品中的Pb2+和Cd2+离子。通过溶剂热法合成的mof -肼复合材料具有高表面积、可调孔隙率和增强的电催化性能,具有优异的灵敏度和选择性。采用方波阳极溶出伏安法(SWASV),通过Plackett-Burman和Box-Behnken设计进行优化,Pb2+的检出限为0.0005 nmol L-1, Cd2+的检出限为0.004 nmol L-1,超过了许多传统方法。该传感器具有良好的线性关系(Pb2+为0.002 ~ 200 nmol L-1, Cd2+为0.01 ~ 100 nmol L-1),重复性好(四周后RSD为94%)。实际样品分析结果与ICP-OES一致,没有明显的普通离子干扰。这种具有成本效益,快速,灵敏的传感器为痕量金属监测提供了可持续的替代方案,具有便携式,环境和食品安全评估现场应用的潜力。
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引用次数: 0
A pressure-assistive microneedles module for interstitial fluid extraction and In situ detection of biomarkers. 一种用于组织间液提取和生物标志物原位检测的压力辅助微针模块。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-02 DOI: 10.1016/j.talanta.2026.129494
Gang Chen, Yujiang Li, Wenhan Zhu, Jie Sun, Qinglei Bu, Tong Wang

Interstitial skin fluid (ISF) is recognized as a promising source of biomarkers, yet point-of-care testing (POCT) based on ISF remains hindered by multiple challenges. To address these issues, specifically improving ISF extraction efficiency and enabling practical POCT analysis, this study developed a painless hollow microneedles (MNs) module. The module connects to a syringe via a flexible tube to generate negative pressure, with the syringe scale directly determining the pressure magnitude applied for ISF extraction. Additionally, grooves at the bottom of the MNs module can accommodate diverse test strips, facilitating the detection of multiple biomarkers. This design features simplicity and ease of operation. It was validated through both in vitro and in vivo experiments: in vitro detection of glucose, pH, and alcohol within 3 min; and in vivo extraction of 10.2 (±1.9) mg of ISF. Notably, this module design eliminates the need for ISF recovery steps or specialized equipment for subsequent analysis. These results demonstrate the design's potential for applications in POCT and personalized medicine.

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引用次数: 0
A dual-mode sensing strategy for the detection of Malathion based on bimetallic nanozymes coupled with aptamers. 基于双金属纳米酶偶联适配体的马拉硫磷双模检测策略。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-02 DOI: 10.1016/j.talanta.2026.129491
Lin Nie, Ming Xu, Haiting Yu, Miaomiao Tian

Malathion (MLT) is an organophosphate insecticide with well-defined toxicity to the human body. Both short-term exposure to high doses and long-term exposure to low doses can impair human health. In this study, we developed a novel colorimetric and photothermal method for the detection of MLT using aptamer (Apt)-conjugated FeCu-metal-organic framework (FeCu-MOF) loaded with gold nanoparticles (AuNPs). FeCu-MOF possesses peroxidase-like activity, enabling it to catalyze the oxidation of colorless 3,3',5,5'-tetramethylbenzidine (TMB). This reaction yields blue oxidized TMB (oxTMB), which generates detectable colorimetric and photothermal signals. The Apt binds specifically to MLT, thereby altering the catalytic activity of the nanozyme. This method capitalizes on the high catalytic efficiency of the nanozyme and the specific recognition capability of the Apt, enabling sensitive and selective detection of MLT. It also exhibits excellent selectivity against other interfering substances. When testing spiked samples, colorimetric detection yielded satisfactory results: recoveries ranged from 98.1% to 107.4%, with a relative standard deviation (RSD) below 3.3%. Additionally, the recovery rates of MLT determined via photothermal detection are reported herein, with recoveries ranging from 92.1% to 106.5% and RSDs less than 5.2%. Overall, this work provides a simple, rapid, and sensitive strategy for MLT detection, which holds significant potential for practical applications in food safety and environmental monitoring.

马拉硫磷(Malathion, MLT)是一种对人体具有明确毒性的有机磷杀虫剂。短期接触高剂量和长期接触低剂量都会损害人体健康。在这项研究中,我们开发了一种新的比色和光热检测方法,利用适体(Apt)-共轭fecu -金属-有机框架(FeCu-MOF)负载金纳米颗粒(AuNPs)来检测MLT。FeCu-MOF具有过氧化物酶样活性,能够催化无色3,3',5,5'-四甲基联苯胺(TMB)的氧化。这个反应产生蓝色氧化TMB (oxTMB),它产生可检测的比色和光热信号。Apt与MLT特异性结合,从而改变纳米酶的催化活性。该方法利用纳米酶的高催化效率和Apt的特异性识别能力,实现了MLT的敏感和选择性检测。对其他干扰物质也有很好的选择性。对加标样品进行比色检测,回收率为98.1% ~ 107.4%,相对标准偏差(RSD)在3.3%以下。此外,本文还报道了光热法测定MLT的回收率,回收率为92.1% ~ 106.5%,rsd < 5.2%。总之,这项工作提供了一种简单、快速、灵敏的MLT检测策略,在食品安全和环境监测中具有重要的实际应用潜力。
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引用次数: 0
A macroporous frit capillary electrophoresis method for discovery of tumor-targeted components from complex natural medicine mixtures. 从复杂的天然药物混合物中发现肿瘤靶向成分的大孔熔块毛细管电泳方法。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-02 DOI: 10.1016/j.talanta.2026.129496
Nurmuhammat Kehriman, Tao Huang, Chunsu Liang, Yi Liu, Xiaomei Ling

The discovery of antitumor components in complex natural medicine mixtures is often hampered by the time-consuming, labor-intensive, and poorly reproducible nature of conventional screening methods, which may also fail to adequately simulate physiological conditions. To address these limitations, a macroporous frit capillary electrophoresis (MFCE) method was established, in which tumor tissue, serving as the interaction phase, is physically intercepted by a macroporous frit formed from packed silica beads. This critical step ensures effective tissue interception and mass transfer. By detecting and analyzing key capillary electrophoretic parameters, tissue-compound interactions can be directly monitored, thereby enabling qualitative and quantitative analysis of the interactions between complex mixtures and tumor tissue. The MFCE was applied to qualitatively and quantitatively investigate the interactions between Aidi injection and A549 tumor tissue. Five interactive compounds were identified by integrating MFCE with CE-MS/MS analyses, and the results were consistent with previous reports, confirming the method's reliability. Subsequently, MFCE was used to evaluate the interactions of both ethyl acetate and water extracts of Xiao-Ai-Fei Honey Ointment with HT-29 tumor tissues. Integrated analysis using MFCE, CE-MS/MS, and LC-MS/MS identified four and five interacting compounds from the ethyl acetate and water extracts, respectively. Enabled by stable tissue immobilization and the optimized frit architecture, the binding kinetic parameters (kd, K, ka, k') for these compounds were quantified by non-linear chromatography. The biological relevance of these findings was confirmed through in vitro cell viability assays and in vivo xenograft models, which demonstrated that the identified interactive components possess potent antitumor activity, thereby validating the reliability and accuracy of the MFCE method. MFCE thus provides a rapid, reliable strategy to directly monitor tumor tissue-compound interactions, linking the method's design, operational principle, and biological relevance, thereby laying a foundation for multi-targeted anticancer compound discovery.

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引用次数: 0
Efficiency of hexavalent chromium adsorption by polymeric membranes with graphene oxide nanoparticles determined using thermal lens spectroscopy. 热透镜光谱法测定氧化石墨烯纳米颗粒聚合物膜对六价铬的吸附效率。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-02 DOI: 10.1016/j.talanta.2026.129499
A Sánchez-Cepeda, E Cedeño, R Zuleta, S Segura, P Acevedo, S Arias, A Saldaña, R Vera, U Nogal, A Calderón, E Marín

Thermal lens spectroscopy (TLS) is a highly sensitive, non-destructive photothermal method for detecting and quantifying light-absorbing species. We implemented a dual-beam configuration (focused pump, collimated probe, both propagating coaxially) operated in the transient regime. Quantification of Cr (VI) was performed via the Cr (VI)-1,5-diphenylcarbazide complex measured by Thermal lens spectroscopy at 532 nm. The calibration (0-5 mg L-1) curve showed excellent linearity (R2 > 0.997) with a limit of detection of 293 μg L-1. We then assessed the performance of polymeric membranes containing graphene-oxide nanoparticles under continuous-flow filtration (initial concentration C0 = 4 mg L-1; total volume 35 mL), acquiring time-resolved adsorption curves from microvolume aliquots (200 μL) with negligible perturbation of the experiment. Two membrane types were compared: (i) graphene oxide synthesized from obtaining graphite oxide following the modified Hummers' method and (ii) Commercial graphene oxide modified with surfactant to improve its interlayer spacing. Both membranes achieved rapid adsorption, reaching equilibrium within 20-35 min, with the functionalized membrane equilibrating faster and exhibiting enhanced adsorption performance. The adsorption kinetics were analyzed using both pseudo-first-order (PFO) and pseudo-second-order (PSO) models, allowing a comparative evaluation of the kinetic descriptions while yielding consistent performance metrics for both membranes. These results demonstrate that Thermal lens spectroscopy provides a sensitive, resource-efficient readout to resolve adsorption kinetics and quantify removal efficiency and adsorption capacity using small membrane specimens and microvolumes, offering a practical route to characterize and optimize graphene-oxide-based polymer membranes for water remediation under realistic flow conditions.

{"title":"Efficiency of hexavalent chromium adsorption by polymeric membranes with graphene oxide nanoparticles determined using thermal lens spectroscopy.","authors":"A Sánchez-Cepeda, E Cedeño, R Zuleta, S Segura, P Acevedo, S Arias, A Saldaña, R Vera, U Nogal, A Calderón, E Marín","doi":"10.1016/j.talanta.2026.129499","DOIUrl":"https://doi.org/10.1016/j.talanta.2026.129499","url":null,"abstract":"<p><p>Thermal lens spectroscopy (TLS) is a highly sensitive, non-destructive photothermal method for detecting and quantifying light-absorbing species. We implemented a dual-beam configuration (focused pump, collimated probe, both propagating coaxially) operated in the transient regime. Quantification of Cr (VI) was performed via the Cr (VI)-1,5-diphenylcarbazide complex measured by Thermal lens spectroscopy at 532 nm. The calibration (0-5 mg L<sup>-1</sup>) curve showed excellent linearity (R<sup>2</sup> > 0.997) with a limit of detection of 293 μg L<sup>-1</sup>. We then assessed the performance of polymeric membranes containing graphene-oxide nanoparticles under continuous-flow filtration (initial concentration C<sub>0</sub> = 4 mg L<sup>-1</sup>; total volume 35 mL), acquiring time-resolved adsorption curves from microvolume aliquots (200 μL) with negligible perturbation of the experiment. Two membrane types were compared: (i) graphene oxide synthesized from obtaining graphite oxide following the modified Hummers' method and (ii) Commercial graphene oxide modified with surfactant to improve its interlayer spacing. Both membranes achieved rapid adsorption, reaching equilibrium within 20-35 min, with the functionalized membrane equilibrating faster and exhibiting enhanced adsorption performance. The adsorption kinetics were analyzed using both pseudo-first-order (PFO) and pseudo-second-order (PSO) models, allowing a comparative evaluation of the kinetic descriptions while yielding consistent performance metrics for both membranes. These results demonstrate that Thermal lens spectroscopy provides a sensitive, resource-efficient readout to resolve adsorption kinetics and quantify removal efficiency and adsorption capacity using small membrane specimens and microvolumes, offering a practical route to characterize and optimize graphene-oxide-based polymer membranes for water remediation under realistic flow conditions.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"303 ","pages":"129499"},"PeriodicalIF":6.1,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146130723","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Constructing a composite interface on in situ grown MOF scaffolds for efficient separation of D,L-amino acids via chiral ligand-exchange capillary electrochromatography. 在原位生长的MOF支架上构建复合界面,手性配体交换毛细管电色谱法高效分离D, l -氨基酸。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-02 DOI: 10.1016/j.talanta.2026.129471
Dan Wang, Panpan Chen, Qin Huang, Yan Ma, Xueping Tao, Yuanmin Gong, Jiaping Cui, Yang Zhou, Zhining Xia, Qifeng Fu

The inherently low phase ratio and limited surface capacity of open-tubular capillary electrochromatography (OT-CEC) significantly restrict its efficiency in enantioseparation. To overcome this limitation, we developed a rigid-flexible composite interface strategy to construct a high-efficiency chiral ligand-exchange CEC (CLE-CEC) column. A uniform nanocrystalline UiO-66-NH2 layer was in situ grown on the capillary inner wall to serve as a high-surface-area rigid scaffold, followed by the covalent immobilization of L-arginine (L-Arg) as a flexible chiral ligand. This composite architecture combines the structural stability of metal-organic frameworks (MOFs) with the stereochemical selectivity of amino acid ligands. The dense MOF scaffold effectively increases the specific surface area and ligand loading capacity of the stationary phase, thereby facilitating efficient Zn(II)-mediated ternary complexation for chiral recognition. Validating this design, the UiO-66-NH-L-Arg@capillary column achieved baseline separation for seven pairs of Dns-D,L-AAs, with resolution factors reaching up to 2.56. The column exhibited satisfactory repeatability and good operational stability. Furthermore, the practicability of this method was demonstrated by its successful application in the kinetic monitoring of L-alanine dehydrogenase, providing a robust micro-separation tool for precise bioanalysis.

开管毛细管电色谱(OT-CEC)固有的低相比和有限的表面容量严重限制了其对映体分离的效率。为了克服这一限制,我们开发了一种刚柔复合界面策略来构建高效手性配体交换CEC (CLE-CEC)柱。在毛细管内壁上原位生长均匀的纳米晶UiO-66-NH2层,作为高表面积刚性支架,然后将l -精氨酸(L-Arg)作为柔性手性配体共价固定。这种复合结构结合了金属有机骨架(mof)的结构稳定性和氨基酸配体的立体化学选择性。密集的MOF支架有效地增加了固定相的比表面积和配体负载能力,从而促进了Zn(II)介导的高效三元配合物的手性识别。验证了该设计,UiO-66-NH-L-Arg@capillary柱对7对Dns-D, l - aa实现了基线分离,分辨率因子达到2.56。该色谱柱具有良好的重复性和操作稳定性。此外,该方法在l -丙氨酸脱氢酶动力学监测中的成功应用证明了该方法的实用性,为精确的生物分析提供了强大的微分离工具。
{"title":"Constructing a composite interface on in situ grown MOF scaffolds for efficient separation of D,L-amino acids via chiral ligand-exchange capillary electrochromatography.","authors":"Dan Wang, Panpan Chen, Qin Huang, Yan Ma, Xueping Tao, Yuanmin Gong, Jiaping Cui, Yang Zhou, Zhining Xia, Qifeng Fu","doi":"10.1016/j.talanta.2026.129471","DOIUrl":"https://doi.org/10.1016/j.talanta.2026.129471","url":null,"abstract":"<p><p>The inherently low phase ratio and limited surface capacity of open-tubular capillary electrochromatography (OT-CEC) significantly restrict its efficiency in enantioseparation. To overcome this limitation, we developed a rigid-flexible composite interface strategy to construct a high-efficiency chiral ligand-exchange CEC (CLE-CEC) column. A uniform nanocrystalline UiO-66-NH<sub>2</sub> layer was in situ grown on the capillary inner wall to serve as a high-surface-area rigid scaffold, followed by the covalent immobilization of L-arginine (L-Arg) as a flexible chiral ligand. This composite architecture combines the structural stability of metal-organic frameworks (MOFs) with the stereochemical selectivity of amino acid ligands. The dense MOF scaffold effectively increases the specific surface area and ligand loading capacity of the stationary phase, thereby facilitating efficient Zn(II)-mediated ternary complexation for chiral recognition. Validating this design, the UiO-66-NH-L-Arg@capillary column achieved baseline separation for seven pairs of Dns-D,L-AAs, with resolution factors reaching up to 2.56. The column exhibited satisfactory repeatability and good operational stability. Furthermore, the practicability of this method was demonstrated by its successful application in the kinetic monitoring of L-alanine dehydrogenase, providing a robust micro-separation tool for precise bioanalysis.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"303 ","pages":"129471"},"PeriodicalIF":6.1,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146117396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Multidimensional chromatographic fingerprint fusion with machine learning: Entropy-based feature evaluation for TCM quality marker discovery. 基于机器学习的多维色谱指纹融合:基于熵的中药质量标记发现特征评价。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-02 DOI: 10.1016/j.talanta.2026.129500
Jiamu Ma, Fang Lv, Letian Ying, Yongqi Yang, Yuqing Yang, Xiaodan Qi, Jianling Yao, Yu Cao, Lingzi Wu, Wanzhu Wang, Jiaqian Xing, Xinru Wu, Juan Qin, Yan Zhang, Gaimei She

Chromatography is a cornerstone methodology employed for quality evaluation of traditional Chinese medicine (TCM). However, the complexity of chromatographic data, where signals from multiple compounds overlap and interfere, often impedes the accurate identification of chemically significant features. This study proposed an integrated approach that combines multidimensional chromatographic fingerprinting with machine learning to trace the molecular origins of characteristic compounds in a representative TCM formula, Fufang E'jiao Jiang (FEJ). Following comprehensive chemical profiling, we constructed multi-dimensional datasets from chromatographic fingerprints, including TLC and LC-HRMS, with each dataset encompassing over 1700 features derived from retention time, m/z, and RGB values. Machine learning algorithms, such as random forest, were employed to select discriminative features, leading to the identification of 5 patterns in FEJ and 7 patterns in its intermediate products, primarily identified as ginsenosides. A simulation model further verified the significance of these features, showing that a single compound's chromatographic spot could effectively represent sample characteristics. We also introduced modified entropy values and obstacle factors to evaluate and weight the selected features. As a result, lobetyolin and ginsenoside Rf were recognized as key quality-related markers in FEJ and its intermediates, respectively. Experimental verification showed that this method can effectively deconvolute overlapping chromatographic signals and identify key quality-related features, providing an efficient and scalable computational framework for quality control in complex systems. In summary, this strategy is based on a general data structure and modular algorithm design, and hopefully to be applied to any sample system with complex chromatographic fingerprints (such as drug, environmental or food samples), without relying on specific domain knowledge.

{"title":"Multidimensional chromatographic fingerprint fusion with machine learning: Entropy-based feature evaluation for TCM quality marker discovery.","authors":"Jiamu Ma, Fang Lv, Letian Ying, Yongqi Yang, Yuqing Yang, Xiaodan Qi, Jianling Yao, Yu Cao, Lingzi Wu, Wanzhu Wang, Jiaqian Xing, Xinru Wu, Juan Qin, Yan Zhang, Gaimei She","doi":"10.1016/j.talanta.2026.129500","DOIUrl":"https://doi.org/10.1016/j.talanta.2026.129500","url":null,"abstract":"<p><p>Chromatography is a cornerstone methodology employed for quality evaluation of traditional Chinese medicine (TCM). However, the complexity of chromatographic data, where signals from multiple compounds overlap and interfere, often impedes the accurate identification of chemically significant features. This study proposed an integrated approach that combines multidimensional chromatographic fingerprinting with machine learning to trace the molecular origins of characteristic compounds in a representative TCM formula, Fufang E'jiao Jiang (FEJ). Following comprehensive chemical profiling, we constructed multi-dimensional datasets from chromatographic fingerprints, including TLC and LC-HRMS, with each dataset encompassing over 1700 features derived from retention time, m/z, and RGB values. Machine learning algorithms, such as random forest, were employed to select discriminative features, leading to the identification of 5 patterns in FEJ and 7 patterns in its intermediate products, primarily identified as ginsenosides. A simulation model further verified the significance of these features, showing that a single compound's chromatographic spot could effectively represent sample characteristics. We also introduced modified entropy values and obstacle factors to evaluate and weight the selected features. As a result, lobetyolin and ginsenoside Rf were recognized as key quality-related markers in FEJ and its intermediates, respectively. Experimental verification showed that this method can effectively deconvolute overlapping chromatographic signals and identify key quality-related features, providing an efficient and scalable computational framework for quality control in complex systems. In summary, this strategy is based on a general data structure and modular algorithm design, and hopefully to be applied to any sample system with complex chromatographic fingerprints (such as drug, environmental or food samples), without relying on specific domain knowledge.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"303 ","pages":"129500"},"PeriodicalIF":6.1,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146123287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Electrochemically enhanced solid-phase microextraction of amphetamines using loose multilayer polydimethylsiloxane/reduced graphene oxide-coated fibers. 使用松散多层聚二甲基硅氧烷/还原氧化石墨烯涂层纤维的电化学强化固相微萃取安非他明。
IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2026-02-01 Epub Date: 2025-09-26 DOI: 10.1016/j.talanta.2025.128917
Aiying Song, Rong Liu, Linlin Wei, Xinghe He

A novel loose-multilayer polydimethylsiloxane/reduced graphene oxide composite (lmPDMS/rGO) was synthesized and immobilized onto a stainless steel wire to fabricate a solid-phase microextraction (SPME) fiber. The fiber exhibited a uniform multilayer structure, high thermal stability, mechanical robustness, and excellent electrical conductivity. It also demonstrated outstanding durability, remaining effective for up to 150 uses. Moreover, the fiber showed remarkable extraction efficiency for amphetamine-type stimulants (ATSs) in urine samples under an applied electric field. Analyte separation and quantification were performed using gas chromatography with a nitrogen phosphorus detector. Key extraction parameters (applied voltage, extraction time, stirring speed, and pH) were systematically optimized. Under the optimized conditions, calibration curves (5-500 ng L-1) showed coefficients of determination >0.990, with relative recoveries of 82 %-105 %. Limits of detection (S/N = 3) and quantification (S/N = 10) ranged from 0.5 to 2.7 ng L-1 and 1.8-9.1 ng L-1, respectively. Intra- and inter-fiber RSDs were 3.9 %-6.2 % and 4.2 %-10.7 %, respectively. This study offers a promising strategy for designing functional PDMS-based composites with well-defined structure-performance relationships for enhanced SPME applications.

合成了一种新型的松散多层聚二甲基硅氧烷/还原氧化石墨烯复合材料(lmPDMS/rGO),并将其固定在不锈钢丝上制备了固相微萃取(SPME)纤维。该纤维具有均匀的多层结构、高的热稳定性、机械坚固性和优良的导电性。它还表现出出色的耐用性,最多可使用150次。此外,在外加电场作用下,该纤维对尿液样品中的安非他明类兴奋剂(ats)具有显著的提取效率。分析物的分离和定量采用气相色谱法与氮磷检测器。对关键提取参数(施加电压、提取时间、搅拌速度、pH)进行了系统优化。在优化条件下(5 ~ 500 ng L-1),测定系数为>0.990,相对回收率为82% ~ 105%。检出限(S/N = 3)和定量限(S/N = 10)分别为0.5 ~ 2.7 ng L-1和1.8 ~ 9.1 ng L-1。光纤内rsd为3.9% ~ 6.2%,光纤间rsd为4.2% ~ 10.7%。本研究为设计具有良好定义的结构-性能关系的功能性pdm -based复合材料提供了一种有前途的策略,以增强SPME应用。
{"title":"Electrochemically enhanced solid-phase microextraction of amphetamines using loose multilayer polydimethylsiloxane/reduced graphene oxide-coated fibers.","authors":"Aiying Song, Rong Liu, Linlin Wei, Xinghe He","doi":"10.1016/j.talanta.2025.128917","DOIUrl":"10.1016/j.talanta.2025.128917","url":null,"abstract":"<p><p>A novel loose-multilayer polydimethylsiloxane/reduced graphene oxide composite (lmPDMS/rGO) was synthesized and immobilized onto a stainless steel wire to fabricate a solid-phase microextraction (SPME) fiber. The fiber exhibited a uniform multilayer structure, high thermal stability, mechanical robustness, and excellent electrical conductivity. It also demonstrated outstanding durability, remaining effective for up to 150 uses. Moreover, the fiber showed remarkable extraction efficiency for amphetamine-type stimulants (ATSs) in urine samples under an applied electric field. Analyte separation and quantification were performed using gas chromatography with a nitrogen phosphorus detector. Key extraction parameters (applied voltage, extraction time, stirring speed, and pH) were systematically optimized. Under the optimized conditions, calibration curves (5-500 ng L<sup>-1</sup>) showed coefficients of determination >0.990, with relative recoveries of 82 %-105 %. Limits of detection (S/N = 3) and quantification (S/N = 10) ranged from 0.5 to 2.7 ng L<sup>-1</sup> and 1.8-9.1 ng L<sup>-1</sup>, respectively. Intra- and inter-fiber RSDs were 3.9 %-6.2 % and 4.2 %-10.7 %, respectively. This study offers a promising strategy for designing functional PDMS-based composites with well-defined structure-performance relationships for enhanced SPME applications.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"298 Pt A","pages":"128917"},"PeriodicalIF":6.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
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