ACS Measurement Science Au最新文献

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Autoencoder-Based Detection of Nanoplastics in Biological Matrices via Infrared Hyperspectral Imaging 基于自编码器的红外高光谱成像检测生物基质中的纳米塑料
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-18 DOI: 10.1021/acsmeasuresciau.6c00067
Daniel Prezgot, Sadman Sakib, Maohui Chen, Adrian F. Pegoraro, David Corriveau, Shan Zou
{"title":"Autoencoder-Based Detection of Nanoplastics in Biological Matrices via Infrared Hyperspectral Imaging","authors":"Daniel Prezgot,&nbsp;Sadman Sakib,&nbsp;Maohui Chen,&nbsp;Adrian F. Pegoraro,&nbsp;David Corriveau,&nbsp;Shan Zou","doi":"10.1021/acsmeasuresciau.6c00067","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00067","url":null,"abstract":"<p>Mid-infrared hyperspectral imaging is an emerging toolfor thequalitative and quantitative analysis of micro- and nanoplastics (MNPs)and for the characterization of biological tissues and complex matrices.Detecting MNPs in biological materials is of particular interest forassessing toxicological and ecological impacts; however, significantspectral overlap between polymer vibrational bands and those of proteins,lipids, and other biological components complicates identificationat low MNP levels. In this work, an autoencoder-based anomaly detectionapproach is employed to learn the spectral characteristics of biologicalmatrix signals from infrared spectra acquired with quantum cascadelaser infrared (QCL-IR) microscopy. Residual-based anomaly mappingpreserves chemically meaningful spectral features, enabling heatmapvisualization of nanoscale plastic (NP) accumulation in two- and three-dimensionalcell culture models. Fully connected (FC), convolutional neural network(CNN) and hybrid (CNN-FC) autoencoder architectures were evaluated,with FC and CNN-FC models providing a balance between accurate biologicalmatrix reconstruction and preservation of NP spectral signatures.The method enabled detection of ∼50 nm plastic particles whenpresent as localized accumulations corresponding to approximately1% (m/m) of the dried biological material, equivalent to surface densityon the order of 10<sup>3</sup> particles/μm<sup>2</sup>. Theseresults demonstrate that residual anomaly detection can extend hyperspectralimaging to visualize nanoscale plastic accumulations in complex biologicalmedia at concentrations approaching the instrumental detection limit.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1129–1140"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In-Series Production of Integrated Bi-Doped Laser-Induced Graphene Sensors for Simultaneous Detection of Zn(II), Cd(II), and Pb(II) 用于同时检测Zn(II)、Cd(II)和Pb(II)的集成双掺杂激光诱导石墨烯传感器的批量生产
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-13 DOI: 10.1021/acsmeasuresciau.6c00132
Pamela Rivera Rivera, Ida Valeria Di Cristoforo, Annalisa Scroccarello, Davide Paolini, Flavio Della Pelle, Rasa Pauliukaite, Dario Compagnone
{"title":"In-Series Production of Integrated Bi-Doped Laser-Induced Graphene Sensors for Simultaneous Detection of Zn(II), Cd(II), and Pb(II)","authors":"Pamela Rivera Rivera,&nbsp;Ida Valeria Di Cristoforo,&nbsp;Annalisa Scroccarello,&nbsp;Davide Paolini,&nbsp;Flavio Della Pelle,&nbsp;Rasa Pauliukaite,&nbsp;Dario Compagnone","doi":"10.1021/acsmeasuresciau.6c00132","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00132","url":null,"abstract":"<p>Laser-induced graphene (LIG) is a breakthrough materialfor electrochemicalsensing, and its sensing ability can be tuned through targeted modifications.Herein, a xurography/laser approach is proposed to fabricate in-series,self-contained LIG sensors incorporating bismuth (Bi-LIG), conceivedfor the simultaneous detection of Zn(II), Cd(II), and Pb(II). TheBi-LIG sensors were assembled using poly(vinyl alcohol)-assisted Bidoping and xurography, without the need for polyimide chemical pretreatment.The manufacturing process relies on forming a PVA layer incorporatingBi<sup>3+</sup> on a polyimide foil via stencil printing, followedby laser-induced formation of the Bi-doped LIG sensing layer, thecounter electrode, and contact tracks; the sensors were completedby stencil printing to form reference electrodes and by thermal laminationto insulate. The formation of the Bi-LIG sensing layer was carefullystudied, examining the effects of laser power and Bi content. Afterdetermining the optimal laser power to form Bi-LIG, Bi precursor concentrationrevealed a nonmonotonic effect on electrochemical performance, withelectrochemical impedance spectroscopy and Raman analysis showingan optimal concentration of 20 mM, characterized by lower charge-transferresistance and reduced Raman-active disorder. Morphochemical analyses(SEM, EDX, XPS) confirmed the presence of highly dispersed, predominantlyoxidized Bi species, with no visible nanoparticle formation. Bi-LIGsensors enabled simultaneous, reproducible detection of Zn(II), Cd(II),and Pb(II) via square-wave anodic stripping voltammetry (RSD ≤10%; n = 3), yielding submicromolar LODs (≤0.1 μM) andwell-resolved peaks. These sensors achieved quantitative recoveriesof the three metals in artificial sweat (Rec 95–112%; RSD ≤12%; n = 3).</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1315–1325"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Time-Resolved Electrochemical Surface-Enhanced Resonance Raman Spectroscopy Double-Fingerprint for the Detection of Pseudomonas aeruginosa 时间分辨电化学表面增强共振拉曼光谱双指纹图谱检测铜绿假单胞菌
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-30 DOI: 10.1021/acsmeasuresciau.6c00144
Luis Romay, Esther Carcelen, Sandra de la Parra, Sara Collado, Rocio Barros, Carlos Rumbo, Aranzazu Heras, Alvaro Colina
{"title":"Time-Resolved Electrochemical Surface-Enhanced Resonance Raman Spectroscopy Double-Fingerprint for the Detection of Pseudomonas aeruginosa","authors":"Luis Romay,&nbsp;Esther Carcelen,&nbsp;Sandra de la Parra,&nbsp;Sara Collado,&nbsp;Rocio Barros,&nbsp;Carlos Rumbo,&nbsp;Aranzazu Heras,&nbsp;Alvaro Colina","doi":"10.1021/acsmeasuresciau.6c00144","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00144","url":null,"abstract":"<p>Bacterial detectionconstitutes a significant area of contemporaryresearch. A particularly compelling strategy for unequivocal bacterialidentification involves measuring specific biomarkers. In the contextof bacteria responsible for infections, the development of rapid andhighly sensitive analytical detection methods is crucial for timelyapplication of necessary medical treatments. Time-resolved electrochemicalsurface-enhanced Raman scattering (TR-EC-SERS) has emerged as a promisingtechnique for addressing these challenges. This work presents a TR-EC-SERS-basedmethodology for the detection of pyocyanin, a biomarker of <em>Pseudomonas aeruginosa</em>. TR-EC-SERS allows the detectionof pyocyanin at picomolar concentrations in synthetic samples andnanomolar concentrations in complex media. In fact, pyocyanin exhibitspronounced surface-enhanced resonance Raman scattering (SERRS) characteristics,which enhance the sensitivity of the analytical method. Moreover,time-resolved electrochemical surface-enhanced resonance Raman scattering(TR-EC-SERRS) provides a double fingerprint response based on theRaman spectrum and the shape of the corresponding voltaRamangram,which depends on the electrochemical response of pyocyanin, showinga very high selectivity for pyocyanin and demonstrating the advantagesof this technique for obtaining reliable information in the studyof complex chemical systems. Furthermore, TR-EC-SERRS facilitatesthe monitoring of pyocyanin secretion during the growth of <em>P. aeruginosa</em> in a culture medium, providing significantinsights into this process. A simple pretreatment of bacterial samplesbased on the use of ether is proposed, which inactivates <em>P. aeruginosa</em> and facilitates its subsequent analysis.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1326–1338"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Frequency Analysis and Liquid-Environment Sensing of Geometry-Dependent Microcantilevers Enabled by Supervised Learning 基于监督学习的几何相关微悬臂的频率分析和液体环境感知
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-08 DOI: 10.1021/acsmeasuresciau.6c00062
Farid Mahboubi Nasrekani, Qiongyin Zhang, Gourav Bhattacharya, Indrianita Lionadi, Bo Fu, Jun Liu, Amir Farokh Payam
{"title":"Frequency Analysis and Liquid-Environment Sensing of Geometry-Dependent Microcantilevers Enabled by Supervised Learning","authors":"Farid Mahboubi Nasrekani,&nbsp;Qiongyin Zhang,&nbsp;Gourav Bhattacharya,&nbsp;Indrianita Lionadi,&nbsp;Bo Fu,&nbsp;Jun Liu,&nbsp;Amir Farokh Payam","doi":"10.1021/acsmeasuresciau.6c00062","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00062","url":null,"abstract":"<p>Microcantilever resonatorsunderpin nanoscale imaging and sensing,yet their operation in liquid environments is fundamentally limitedby fluid–structure coupling, added mass, and viscous damping.Accurate modeling is further complicated by practical geometries suchas triangular-tipped cantilevers, which are often approximated asrectangular beams, reducing predictive reliability. Here, we developan analytical–computational framework for triangular-tippedmicrocantilevers, enabling quantitative modeling and sensing in liquidenvironments, and validate it through numerical simulations and experimentsin air and multiple liquids. The model combines first-order sheardeformation theory with modified couple stress theory to capture size-dependentstiffness, while hydrodynamic loading is incorporated via added massand damping to predict resonance frequency shifts and quality-factorvariations. The framework shows strong agreement with experimentaland numerical results across environments. Building upon this, weintegrate supervised learning to infer liquid density and viscositydirectly from resonance features, achieving accurate and robust predictions.This work establishes triangular-tipped microcantilevers as reliableresonant sensors in liquids and demonstrates the power of combininganalytical mechanics with machine learning for high-fidelity fluidproperty estimation in applications such as AFM, microfluidics, andbiosensing.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1116–1128"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Label-Free Plasmon-Waveguide Resonance Analysis of Mucin Network Remodeling by Cationic Polymers 阳离子聚合物重塑黏蛋白网络的无标记等离子体-波导共振分析
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-04-09 DOI: 10.1021/acsmeasuresciau.6c00012
Shilpa E. George, Amanda M. Ratajczak, Uday B. Kompella
{"title":"Label-Free Plasmon-Waveguide Resonance Analysis of Mucin Network Remodeling by Cationic Polymers","authors":"Shilpa E. George,&nbsp;Amanda M. Ratajczak,&nbsp;Uday B. Kompella","doi":"10.1021/acsmeasuresciau.6c00012","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00012","url":null,"abstract":"<p>Surface plasmon resonance(SPR) quantifies biomolecular interactionsusing <em>p-</em>polarization. Plasmon-waveguide resonance(PWR) adds <em>s-</em>polarization, yielding concurrent readoutsof refractive<em>-</em>index changes perpendicular and parallelto interfacial films and, thus, optical anisotropy. We validated label<em>-</em>free PWR for mucin and quantified how cationic polymersremodel immobilized anionic mucin via a graphical mass/structure decomposition.Reproducible system performance was confirmed with air, water, andPBS; mucin showed concentration<em>-</em>dependent angle shiftswith the expected order air &lt; water &lt; PBS &lt; mucin in bothpolarizations. A sensitivity factor (<em>Sf</em> = Δ<em>s</em>/Δ<em>p</em>) of 0.33 from buffer transitionsenabled the resolution of mass versus structural contributions. Mucin(0.1% w/v) was probed with chitosan, branched polyethylenimine (PEI),and poly-<span>l</span><em>-</em>lysine (PLL) (each 0.1% w/v),with baseline mucin responses being mass dominated (∼77%) witha smaller structural component (∼23%). PEI produced large positiveshifts (Δ<em>p</em> = 310.3 ± 56.8; Δ<em>s</em> = 300.2 ± 54.8 millidegrees), yielding a mass<em>-</em>dominated response (∼65%) with a substantial structuralterm (∼35%) oriented toward increased anisotropy relative tomucin, consistent with strong polymer accumulation on the mucin film.Chitosan caused a moderate increase in Δ<em>p</em> (82.3± 40.4) with negligible Δ<em>s</em> (11.2 ±7.4 millidegrees), producing a smaller mass contribution relativeto PEI and a notable structural contribution (∼38%); the vectororientation indicates decreased anisotropy with moderate mass addition.In contrast, PLL induced negative shifts (Δ<em>p</em> = −101.6 ± 15.6; Δ<em>s</em> = −31.1± 23.8 millidegrees), reflecting net mass loss with a minor structuralcomponent (∼14%), consistent with partial mucin desorption/thinning.Dual<em>-</em>polarization PWR thus resolves polymer<em>-</em>specific outcomes, including decreased anisotropy withmucoadhesive restructuring (chitosan), mass<em>-</em>dominantaccumulation with increased anisotropy (PEI), and barrier weakeningvia partial desorption (PLL). Mucin<em>-</em>coated PWR providesa reproducible, label<em>-</em>free platform to deconvolvemass versus structural effects in mucin-polymer interactions and torapidly screen mucoadhesive and penetration<em>-</em>enhancingexcipients for mucosal drug delivery.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"983–997"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
pH-Dependent Silica Nanoshell Degradation Influences SERRS Enhancement in Biological Environments ph依赖性二氧化硅纳米壳降解影响生物环境中SERRS的增强
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-17 DOI: 10.1021/acsmeasuresciau.6c00071
William H. Skinner, Samuel S. Park, Fay Nicolson
{"title":"pH-Dependent Silica Nanoshell Degradation Influences SERRS Enhancement in Biological Environments","authors":"William H. Skinner,&nbsp;Samuel S. Park,&nbsp;Fay Nicolson","doi":"10.1021/acsmeasuresciau.6c00071","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00071","url":null,"abstract":"<p>Silica-encapsulated gold nanostars (AuNStar-SiO<sub>2</sub>) area widely used plasmonic nanoparticle platform for surface-enhancedresonance Raman scattering (SERRS). Here, we demonstrate that couplednanostar subpopulations dominate the ensemble-average SERRS responseof the suspension and that cell culture conditions are sufficientto hydrolyze the silica nanoshell and introduce variability in signalintensity following <em>in vitro</em> endocytosis. Monomericand oligomeric AuNStar-SiO<sub>2</sub> fractions were isolated usingcontinuous density-gradient centrifugation, revealing significantlyweaker SERRS from monomeric nanoparticles compared to oligomeric counterparts.Using monomer-enriched AuNStar-SiO<sub>2</sub>, we investigated thestability of the silica nanoshell under conditions representativeof sequential acidification during endocytosis and characterized changesto nanoparticle optical properties. In acidic environments, reflectinglysosomal pH, the silica shell was stable, whereas near-neutral andalkaline conditions in cell culture medium induced silica-shell hydrolysis,nanostar release, and interparticle aggregation, leading to transientSERRS amplification. However, when cells were treated with AuNStar-SiO<sub>2</sub> under near-neutral and acidic conditions, the opposite trendin SERRS signal was observed. At pH 7.4, the SERRS signal was suppressedeven though transmission electron microscopy images of intracellularnanoparticles showed progressive extents of silica hydrolysis, whileat pH 6.4 the SERRS signal was strong and the silica shell of intracellularnanoparticles remained intact. Together, these findings reveal howlocal environmental factors govern silica nanoshell stability andSERRS signal output in biological environments. Our results highlighta previously underappreciated role of silica hydrolysis in governingnanoparticle performance and point to new opportunities to deliberatelyharness or control silica nanoshell degradation in the design of silica-coatedplasmonic probes for biomedical applications. Furthermore, becausesilica shells are widely used as linker layers for incorporating targetingfunctionalities, these findings raise critical questions about howin situ hydrolysis may influence key nano–bio interactions,including targeting efficiency and endocytic uptake, in establishednanoparticle systems.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1141–1154"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
GlycoDiveR: A Modular R Framework to Analyze and Visualize Highly Dimensional Glycoproteomics Data 一个模块化的R框架来分析和可视化高维糖蛋白组学数据
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-06-26 DOI: 10.1021/acsmeasuresciau.6c00077
Tim S. Veth, Nicholas M. Riley
{"title":"GlycoDiveR: A Modular R Framework to Analyze and Visualize Highly Dimensional Glycoproteomics Data","authors":"Tim S. Veth,&nbsp;Nicholas M. Riley","doi":"10.1021/acsmeasuresciau.6c00077","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00077","url":null,"abstract":"<p>Mass spectrometry-based glycoproteomics is a criticalplatformfor understanding the complex roles of protein glycosylation in biologicalsystems, yet visualizing multidimensional glycoproteomics data setsremains a significant bottleneck in data interpretation and communication.Glycan microheterogeneity, i.e., the potential for a glycosite tobe modified by multiple glycans, defies the binary presence-absencelogic used in analyses of other post-translational modifications.Instead, glycoproteomics necessitates intentionally designed datastructures and visualizations that are glycoform-centric, not justsite-centric. Additionally, there is a need for complementary degreesof data analysis that alternate between glycoproteome-scale patternsand glycosite-specific regulation. Several bespoke frameworks forvisualizing glycoproteomics data have emerged, but they often requireadvanced programming expertise and are designed for a single studyrather than broad application. Here, we present our efforts to harmonizepostsearch data analysis of glycoproteomics through a modular R frameworkcalled GlycoDiveR. This platform streamlines import, transformation,and curation of qualitative and quantitative glycopeptide identifications,including support for raw output from multiple search engines. GlycoDiveRis designed to integrate seamlessly into existing analysis workflowsby enabling fast, flexible exploration of highly dimensional glycoproteomicsdata sets via a consistently formatted data architecture. Our goalis to offer a customizable set of glycosylation-specific visualizationswith minimal coding, while keeping data accessible to users who wishto further customize their characterization strategies. It also maintainsa modular design that supports the continual addition of visualizations,analyses, and export functions. Ultimately, GlycoDiveR is meant toimprove accessibility of glycoproteomic-specific analyses and lowerthe barrier to exploring biological narratives embedded in rich glycoproteomicdata sets. GlycoDiveR is open-source and freely available at https://github.com/riley-research/GlycoDiveR.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1167–1178"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In Silico Design of Molecularly Imprinted Poly(o-aminophenol) for Melamine and Cyanuric Acid Detection and Extraction 用于三聚氰胺和三聚氰尿酸检测和提取的分子印迹聚(邻氨基酚)硅片设计
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-06 DOI: 10.1021/acsmeasuresciau.6c00116
Enayat Mohsenzadeh, Vilma Ratautaite, Agne Ramanaviciute, Krzysztof R. Noworyta, Arunas Ramanavicius
{"title":"In Silico Design of Molecularly Imprinted Poly(o-aminophenol) for Melamine and Cyanuric Acid Detection and Extraction","authors":"Enayat Mohsenzadeh,&nbsp;Vilma Ratautaite,&nbsp;Agne Ramanaviciute,&nbsp;Krzysztof R. Noworyta,&nbsp;Arunas Ramanavicius","doi":"10.1021/acsmeasuresciau.6c00116","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00116","url":null,"abstract":"<p>Melamine (MEL) isa heterocyclic aromatic compound thatis carcinogenicto humans and causes damage to organs through prolonged or repeatedexposure. It is typically used in the resin-coating industry as across-linker to produce durable plastic packaging. Molecularly imprintedpolymer (MIP)-based structures seem very promising for the detection/extractionof some organic compounds. Therefore, in this study, density functionaltheory (DFT-D4) is used to guide the <em>in silico</em> designof an MIP suitable for the detection/extraction of melamine and cyanuricacid. The MIP preparation steps, including analysis of candidate monomers,analysis of the oligomer’s oxidation state and flexibility,optimization of prepolymer complex composition, formation of bindingsites, and studies of the analytes’ rebinding, are evaluated.Three monomers (aniline (ANI), <em>o</em>-phenylenediamine(oPD), and <em>o</em>-aminophenol (oAP)) and their correspondingoligomers are evaluated to select the optimal receptor for the targetanalytes based on their binding energies, hydrogen bonding, electrochemicalproperties, and electrostatic potential maps. The obtained valuesindicate a higher electron affinity for poly(<em>o</em>-aminophenol)(PoAP). The analysis of conformations also reveals greater flexibilityin PoAP, which allows for more efficient formation of imprinted cavities.Moreover, the effect of the solvent on the hydrogen bonding and bindingenergies is screened. Dimethyl sulfoxide (DMSO) is the best solvent,showing minimal interference. The modeled MIP’s binding sitesdemonstrate the role of homogeneous cavity formation in achievingimproved selectivity, characterized by the higher specific noncovalentinteractions attained by imprinted PoAP. A nonimprinted polymer (NIP)is modeled as a reference to evaluate imprinting efficiency. Accordingly,approximate imprinting factors (IF) of 2.71 for melamine and 1.91for cyanuric acid are obtained.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1285–1300"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Spectroelectrochemical Assessment of Polypyrrole Formation Dynamics on Silane-Modified Surfaces and Application to pH Sensing 硅烷修饰表面聚吡咯形成动力学的光谱电化学评价及其在pH传感中的应用
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-03 DOI: 10.1021/acsmeasuresciau.6c00155
Deivis Plausinaitis, Ernestas Brazys, Gintautas Bagdziunas, Almira Ramanaviciene, Vilma Ratautaite, Arunas Ramanavicius
{"title":"Spectroelectrochemical Assessment of Polypyrrole Formation Dynamics on Silane-Modified Surfaces and Application to pH Sensing","authors":"Deivis Plausinaitis,&nbsp;Ernestas Brazys,&nbsp;Gintautas Bagdziunas,&nbsp;Almira Ramanaviciene,&nbsp;Vilma Ratautaite,&nbsp;Arunas Ramanavicius","doi":"10.1021/acsmeasuresciau.6c00155","DOIUrl":"https://doi.org/10.1021/acsmeasuresciau.6c00155","url":null,"abstract":"<p>Interfacial processes during the electrodeposition ofconductingpolymers critically dictate layer growth, adhesion, and charge transferbehavior. In this work, polypyrrole (PPy) layers were electrodepositedonto indium tin oxide (ITO) electrodes modified with triethoxymethylsilane(TEMS) or trimethoxyvinylsilane (TMVS) using a double potential step(DPS) method. The deposition was investigated using <em>in situ</em> light absorption spectroscopy (λ = 530 and 750 nm) coupledwith chronoamperometry. The results showed that conducting polymerformation involves an initial growth stage, an accelerated polymerization,and a transition to stable growth. The oxidation-to-reduction chargeratio remained &gt;1, indicating net layer growth during successivepulses.The choice of the silane precursor modulated the polymerization kineticsand the relative abundance of polaronic and bipolaronic species. ThePPy layers exhibited pH-dependent changes in optical absorption, wherethe TMVS-modified electrode showed a broader sensing range. Thesefindings demonstrate that <em>in situ</em> spectroelectrochemicalmonitoring is effective for elucidating polymer growth and that silane-modifiedITO/PPy structures hold potential for optical sensing applications.</p>","PeriodicalId":29800,"journal":{"name":"ACS Measurement Science Au","volume":"6 4","pages":"1350–1360"},"PeriodicalIF":14.7,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chronocoulometric Quantification of DNA Surface Coverage on Electrochemically Functionalized MoS2 Interfaces 电化学功能化二硫化钼界面上DNA表面覆盖的计时定量研究
IF 14.7
ACS Measurement Science Au Pub Date : 2026-08-19 Epub Date: 2026-07-18 DOI: 10.1021/acsmeasuresciau.6c00115
Mohammad A. Asad, Prabhangshu K. Das, Ryan Wang, Luong Hai Thien Tran, Adriauna M. Mayfield, Mohtashim H. Shamsi
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