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

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A theoretical study on the ICT mechanism of zinc ion fluorescent probe based on triphenylamine 基于三苯胺的锌离子荧光探针ICT机理的理论研究
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-08 DOI: 10.1016/j.saa.2025.126353
Yong Xia, Wenqi Zhou, Yang Zhong, Zhuo Zhao, Jinrong Wen, Sha Ding
{"title":"A theoretical study on the ICT mechanism of zinc ion fluorescent probe based on triphenylamine","authors":"Yong Xia,&nbsp;Wenqi Zhou,&nbsp;Yang Zhong,&nbsp;Zhuo Zhao,&nbsp;Jinrong Wen,&nbsp;Sha Ding","doi":"10.1016/j.saa.2025.126353","DOIUrl":"10.1016/j.saa.2025.126353","url":null,"abstract":"<div><div>The development of fluorescent probes for zinc ion (Zn<sup>2+</sup>) detection has significant importance in biological, environmental, and materials sciences. This study investigates the fluorescence enhancement mechanism of a novel triphenylamine-based probe (SHK) upon Zn<sup>2+</sup> coordination using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The PBE0/TZVP method revealed that free SHK exhibits weak fluorescence due to intramolecular charge transfer (ICT) between the triphenylamine hydroxybenzaldehyde and 2-hydrazinyl benzothiazole moieties, characterized by a large spatial electron-hole separation (D = 6.10 Å) and low oscillator strength (<em>f</em> = 0.0385). Upon Zn<sup>2+</sup> binding, the formation of SHK-Zn stabilizes the <em>trans</em>-configuration, enhances structural rigidity, and suppresses ICT by reducing spatial separation (D = 1.44 Å). Instead, Metal-ligand interaction and extended conjugation dominate, leading to localized excitation (LE) with a narrowed HOMO-LUMO gap. This transition results in a significant red shift in absorption (345 nm → 436 nm) and emission (489 nm → 536 nm), accompanied by enhanced fluorescence intensity. Frontier molecular orbital (FMO) and natural transition orbital (NTO) analyses confirmed the shift from ICT-dominated transitions in SHK to LE-dominated transitions in SHK-Zn. These findings provide a molecular-level rationale for the Zn<sup>2+</sup>-induced fluorescence “turn-on” behavior, emphasizing the critical role of structural rigidification and electronic redistribution in modulating photophysical properties.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126353"},"PeriodicalIF":4.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931737","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
Variational mode decomposition unfolded extreme learning machine for spectral quantitative analysis of complex samples 变分模态分解展开极值学习机用于复杂样品的光谱定量分析
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-08 DOI: 10.1016/j.saa.2025.126354
Liangliang Shen , Jiajing Zhao , Deyun Wu , Xiaoyao Tan , Xihui Bian
{"title":"Variational mode decomposition unfolded extreme learning machine for spectral quantitative analysis of complex samples","authors":"Liangliang Shen ,&nbsp;Jiajing Zhao ,&nbsp;Deyun Wu ,&nbsp;Xiaoyao Tan ,&nbsp;Xihui Bian","doi":"10.1016/j.saa.2025.126354","DOIUrl":"10.1016/j.saa.2025.126354","url":null,"abstract":"<div><div>Considering the advantages of variational mode decomposition (VMD) in mathematical decomposition and extreme learning machine (ELM) in data modeling, a new regression model named variational mode decomposition unfolded extreme learning machine (VMD-UELM) is introduced for spectral quantitative analysis of complex samples. Firstly, mode components (u<em>k</em>) are obtained by decomposing spectra in VMD. Then the mode components are unfolded into an extended matrix. Ultimately, a quantitative model is built between the matrix and the target values by ELM. Efficiency of VMD-UELM is validated by quantitative analysis of hemoglobin, diaromatics and <em>Panax notoginseng</em> (PN) in blood, fuel oil and adulterated herb datasets. Results show that VMD-UELM model demonstrates better or similar performance compared with partial least squares (PLS) and ELM. Therefore, VMD-UELM is an efficient approach for spectral quantitative analysis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126354"},"PeriodicalIF":4.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947460","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
Asymmetric phenothiazine derivatives modified with diphenylamine and carbazole: Photophysical properties and hypochlorite sensing 用二苯胺和咔唑修饰的不对称吩噻嗪衍生物:光物理性质和次氯酸盐传感
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-08 DOI: 10.1016/j.saa.2025.126346
Zhihui Xu , Yanlin Yang , Jiao Liu, Yaoxin Zhang, Hongquan Zhang, Ming-Xing Zhang
{"title":"Asymmetric phenothiazine derivatives modified with diphenylamine and carbazole: Photophysical properties and hypochlorite sensing","authors":"Zhihui Xu ,&nbsp;Yanlin Yang ,&nbsp;Jiao Liu,&nbsp;Yaoxin Zhang,&nbsp;Hongquan Zhang,&nbsp;Ming-Xing Zhang","doi":"10.1016/j.saa.2025.126346","DOIUrl":"10.1016/j.saa.2025.126346","url":null,"abstract":"<div><div>This study reports the design, synthesis, and characterization of four asymmetric donor–acceptor (D-A) fluorescent molecules—1CAR, 1DIP, 1OOCAR, and 1OODIP—featuring phenothiazine (PTZ), diphenylamine (DIP), and carbazole (CAR) as electron donors. By oxidizing the sulfur atom in PTZ and modifying the molecular structure at the 3-position, we systematically investigated the influence of structural variations on photophysical properties. These compounds exhibit distinct solvatochromic behavior, aggregation-induced enhanced emission (AIEE), and mechanofluorochromism (MFC). Solvent-dependent fluorescence studies revealed significant red shifts with increasing polarity, confirming strong intramolecular charge transfer (ICT) characteristics, as further supported by Lippert-Mataga analysis. In aggregated states, 1CAR and 1DIP displayed remarkable AIEE, with fluorescence intensity enhancements of up to 84.1- and 9.7-fold, respectively, whereas 1OOCAR exhibited aggregation-caused quenching (ACQ) due to structural constraints. Solid-state fluorescence analysis highlighted the impact of PTZ oxidation on emission characteristics, demonstrating its critical role in tuning fluorescence properties. Additionally, the sensing capabilities of 1CAR and 1DIP toward hypochlorite ions (ClO<sup>−</sup>) were explored through UV–Vis and fluorescence titration experiments, revealing substantial fluorescence quenching with increasing ClO<sup>−</sup> concentrations. The detection limits reached as low as 0.68 µM, underscoring their high sensitivity and selectivity. This research offers important perspectives for the rational design of multifunctional fluorescent materials for applications in chemosensing and environmental monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126346"},"PeriodicalIF":4.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929547","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
Tracking chemical interactions of caspofungin on silver nanoparticles through SERS spectroscopy for antifungal applications 利用SERS光谱追踪卡泊芬素与银纳米颗粒的化学相互作用,用于抗真菌应用
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-07 DOI: 10.1016/j.saa.2025.126349
Daphne F. Coppoli Lanferini , Francis Moreira Borges , Veronica da Silva Ferreira , Celso B. Sant’Anna , Diego Fernando da Silva Paschoal , Antonio Carlos Sant’Ana
{"title":"Tracking chemical interactions of caspofungin on silver nanoparticles through SERS spectroscopy for antifungal applications","authors":"Daphne F. Coppoli Lanferini ,&nbsp;Francis Moreira Borges ,&nbsp;Veronica da Silva Ferreira ,&nbsp;Celso B. Sant’Anna ,&nbsp;Diego Fernando da Silva Paschoal ,&nbsp;Antonio Carlos Sant’Ana","doi":"10.1016/j.saa.2025.126349","DOIUrl":"10.1016/j.saa.2025.126349","url":null,"abstract":"<div><div>Silver nanoparticles (AgNP) act as efficient drug delivery carriers due to particular surface chemistry and high surface area, and even though such may present toxicity in function of the size distribution and molecular ion coverage, have been receiving special attention for their inhibitory potential against bacteria and fungi. This study explored the use of AgNP to deliver the antifungal caspofungin (CFG) for <em>in vitro</em> combating <em>Candida albicans</em>. CFG molecules were coadsorbed with low-weight chitosan (LWC) on AgNP surfaces, in the presence and absence of 2-mercaptoethanol (ME) surface modifier. Surface-enhanced Raman scattering (SERS) spectroscopy was used both to monitor the adsorption process and to assess the synergistic interaction between the components in actions against fungal cultures, observed by checkerboard assays. Results showed significant lowering of minimum inhibitory concentration (MIC) values for the CFG-LWC-AgNP ternary mixture in comparison with CFG alone. Transmission Electron Microscopy (TEM) images provided insights about the mechanism of action of components of the ternary mixture. Spectral analysis of CFG by using FT-Raman, FTIR, and SERS spectroscopies identified distinct spectral patterns, indicating effective chemical interactions of CFG on AgNP surfaces. The vibrational assignment of such spectra was done based on Density Functional Theory (DFT) calculations. Such findings suggest that AgNP could be a promising platform for enhancing the efficacy of CFG drug against fungal infections.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126349"},"PeriodicalIF":4.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929550","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
Surface Plasmon-Enhanced fluorescence of Spirulina microalgae via triangular silver nanoparticles 表面等离子体增强螺旋藻微藻荧光的三角形纳米银
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-07 DOI: 10.1016/j.saa.2025.126348
Ali Bavali , Melika Afshar , Ali Rahmatpanahi
{"title":"Surface Plasmon-Enhanced fluorescence of Spirulina microalgae via triangular silver nanoparticles","authors":"Ali Bavali ,&nbsp;Melika Afshar ,&nbsp;Ali Rahmatpanahi","doi":"10.1016/j.saa.2025.126348","DOIUrl":"10.1016/j.saa.2025.126348","url":null,"abstract":"<div><div>This research focuses on improving the fluorescence properties of Spirulina microalgae by employing plasmonic nanoparticles (NPs). Spirulina is well-known for its natural chromophores, which present considerable opportunities for applications in photonics and biomedical imaging. The use of fluorescent dyes that attach to cancer cells is essential for differentiating malignant cells from healthy ones. Nevertheless, challenges such as low quantum yield, inner filter effects, and the aggregation of biocompatible pigments within solid matrices necessitate the implementation of enhancement techniques. The successful amplification of fluorescence through plasmonic metal NPs relies on the accurate alignment of the fluorescence emission spectrum with the plasmonic resonance (PR) spectrum of the NPs, as well as ensuring that the laser wavelength corresponds to the NP’s absorption spectrum. In this context, triangular silver nanoparticles (Ag-TNPs) have been selected due to their PR in the visible spectrum, which aligns effectively with the fluorescence spectrum of Spirulina. Additionally, the optimal concentration of NPs is critical. Scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) analyses have demonstrated a higher likelihood of Ag-TNPs adhering to the surface of Spirulina microalgae at increased Ag-NP densities. Consequently, while Ag-TNPs exhibit a favorable PR at certain concentrations, excessive amounts can lead to induce weakening effects. Such a complex fluorescence behavior endorse ((Spirulina + Ag-TNP)) as a practical choice for developing biophotonic sensors that monitor changes in photoluminescence characteristics.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126348"},"PeriodicalIF":4.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924804","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
Immobilization of DNA on nanostructured gold and silver substrates via alkanethiolate linkers: The influence of linker length 通过烷硫酸酯连接物将DNA固定在纳米结构的金和银底物上:连接物长度的影响
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-05 DOI: 10.1016/j.saa.2025.126344
Aleksandra Michałowska , Jan L. Weyher , Andrzej Kudelski
{"title":"Immobilization of DNA on nanostructured gold and silver substrates via alkanethiolate linkers: The influence of linker length","authors":"Aleksandra Michałowska ,&nbsp;Jan L. Weyher ,&nbsp;Andrzej Kudelski","doi":"10.1016/j.saa.2025.126344","DOIUrl":"10.1016/j.saa.2025.126344","url":null,"abstract":"<div><div>Various single-stranded DNA (ssDNA) chains were attached to nanostructured gold and silver surfaces highly active in surface-enhanced Raman scattering (SERS) spectroscopy. The DNA was attached to the metal surface using alkanethiol linkers with 6 or 3 carbon atoms in the chain, and then the metal surface was sealed with HS–(CH<sub>2</sub>)<sub>n</sub>–OH alkanethiols having the same number of carbon atoms in the chain as one of the linkers. The immobilized ssDNA was then hybridized with complementary ssDNA, which induced significant changes in the conformation of the chains of chemisorbed ω-substituted alkanethiols. For the first time, it has been investigated how the length of the alkanethiol chain through which the capture ssDNA is attached to the metal surface affects the DNA hybridization-induced changes in the measured SERS spectra. We found that the differences between the SERS spectra of the DNA layers recorded before and after hybridization were much larger when thiols with 6 carbon atoms in the chain were used as linking and sealing compounds than when compounds with 3 carbon atoms in the chains were used. This means that, in SERS DNA sensors based on the rearrangement of linking layers, using C6 linkers should make it easier than C3 linkers to observe the rearrangement based on SERS measurements. The properties of the monolayers formed from the compounds used to seal the metal surfaces with immobilized DNA chains (6–mercaptohexanol and 3–mercaptopropanol) were also analyzed. It was found that monolayers on silver generally form faster, but are less stable, than those formed on gold.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126344"},"PeriodicalIF":4.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924807","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
The interaction mechanism of papain and bromelain with apigenin and luteolin in binary and ternary systems 木瓜蛋白酶和菠萝蛋白酶与芹菜素和木犀草素在二元和三元体系中的相互作用机制
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-05 DOI: 10.1016/j.saa.2025.126342
Xiangrong Li , Wanqing Xu , Xianfei Liu , Zhizhi Song , Zheng Li , Zihan Jia
{"title":"The interaction mechanism of papain and bromelain with apigenin and luteolin in binary and ternary systems","authors":"Xiangrong Li ,&nbsp;Wanqing Xu ,&nbsp;Xianfei Liu ,&nbsp;Zhizhi Song ,&nbsp;Zheng Li ,&nbsp;Zihan Jia","doi":"10.1016/j.saa.2025.126342","DOIUrl":"10.1016/j.saa.2025.126342","url":null,"abstract":"<div><div>In this study, the interaction mechanism of papain and bromelain with apigenin and luteolin in binary and ternary systems was compared and analyzed by spectroscopic methods, molecular docking, and molecular dynamics simulation. Additionally, the effects of apigenin and/or luteolin on the conformational changes and enzymatic activity of papain and bromelain were investigated. The results show that apigenin and/or luteolin exhibit a moderate binding affinity with papain/bromelain, with the binding constants <em>K</em><sub>a</sub> in the range of 10<sup>4</sup>–10<sup>5</sup> L mol<sup>−1</sup>. The order of addition of apigenin and luteolin significantly influenced their binding affinities to the enzymes. The main non-covalent forces of the papain-luteolin (first)-apigenin ternary system are hydrogen bonds and Van der Waals forces. Hydrophobic interactions, electrostatic forces and hydrogen bonds are the main non-covalent forces of other binary and ternary systems. These systems differentially alter the microenvironment of Trp and Tyr residues, secondary and tertiary structures, and enzymatic activity. Molecular docking and dynamics simulations identified specific binding sites of apigenin and/or luteolin on papain/bromelain, corroborating experimental findings. Notably, the ternary system exhibits a stronger inhibitory effect on papain activity compared to binary systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126342"},"PeriodicalIF":4.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924806","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 novel label-free carbon dots-based fluorescent aptamer sensor for the detection of fentanyl 一种新型无标记碳点荧光适体传感器检测芬太尼
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-05 DOI: 10.1016/j.saa.2025.126338
Zheyu Wang , Yishuo Tong , Baihui Liu , Chuan Dong , Jiangwei Yan , Weifen Niu
{"title":"A novel label-free carbon dots-based fluorescent aptamer sensor for the detection of fentanyl","authors":"Zheyu Wang ,&nbsp;Yishuo Tong ,&nbsp;Baihui Liu ,&nbsp;Chuan Dong ,&nbsp;Jiangwei Yan ,&nbsp;Weifen Niu","doi":"10.1016/j.saa.2025.126338","DOIUrl":"10.1016/j.saa.2025.126338","url":null,"abstract":"<div><div>Fentanyl, a widely abused potent synthetic opioid, poses a challenge due to its narrow therapeutic window, increasing the risk of overdose and death. Fast, easy, and cost-effective screening for fentanyl in biological samples is crucial for forensic and public safety purposes. We hereby present a label-free fluorescence sensor for the precise and sensitive identification of fentanyl, utilizing carbon dots (CDs) in conjunction with aptamers. By synthesizing green-emitting CDs in a single step using an environmentally friendly method with o-phenylenediamine (OPD) and thiourea in acetone, the CDs displayed excellent optical properties and biocompatibility. Due to the positive charge of CDs, their fluorescence quenching is caused by electrostatic interactions with negatively charged aptamers. When fentanyl is introduced, the specific binding between fentanyl and the fentanyl aptamer is strengthened, resulting in fluorescence recovery. Under optimal experimental conditions, there was a linear relationship between fluorescence intensity and fentanyl concentration in the 5–1000 nM with a limit of determination of 1.90 nM. The robust quantification of fentanyl in complex human saliva matrices achieved by this aptamer-based biosensing platform validates its clinical reliability, particularly for non-invasive point-of-care monitoring and harm-reduction interventions in opioid crisis management.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126338"},"PeriodicalIF":4.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905830","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 miniaturized NIR-based approach for quantifying fat content and cow milk adulteration in goat milk 一种小型的基于nir的羊奶中脂肪含量和牛奶掺假定量方法
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-05 DOI: 10.1016/j.saa.2025.126341
Hellen Jainne do Nascimento Pereira , Elainy Virgínia dos Santos Pereira , José Leonardo Alves Ferreira , Raissa Tavares Estavam Ramalho , David Douglas de Sousa Fernandes , Paulo Henrique Gonçalves Dias Diniz
{"title":"A miniaturized NIR-based approach for quantifying fat content and cow milk adulteration in goat milk","authors":"Hellen Jainne do Nascimento Pereira ,&nbsp;Elainy Virgínia dos Santos Pereira ,&nbsp;José Leonardo Alves Ferreira ,&nbsp;Raissa Tavares Estavam Ramalho ,&nbsp;David Douglas de Sousa Fernandes ,&nbsp;Paulo Henrique Gonçalves Dias Diniz","doi":"10.1016/j.saa.2025.126341","DOIUrl":"10.1016/j.saa.2025.126341","url":null,"abstract":"<div><div>This study introduces a novel approach for determining the fat content and cow milk adulteration in goat milk using a miniaturized NIR spectrometer coupled with multivariate calibration frameworks based on the Successive Projections Algorithm for variable and interval selection in Multiple Linear Regression (SPA-MLR) and Partial Least Squares (iSPA-PLS). An 11-point Savitzky-Golay smoothing (SGS) demonstrated the best predictive performance among the preprocessing techniques. The SGS/iSPA-PLS model achieved correlation coefficients (<em>r</em><sub>pred</sub>) of 0.97 and 0.99, root mean square errors of prediction (RMSEP) of 0.12 g/100 g and 2.15 g/100 g, ratios of performance to deviation (RPD) of 4.32 and 8.96, and relative errors of prediction (REP) of 2.70 % and 8.04 % for the fat content estimation and cow milk adulteration detection, respectively. This methodology addresses key challenges in compositional variability and adulteration, offering a robust tool for advancing goat milk quality control in both research and industrial settings.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126341"},"PeriodicalIF":4.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143918036","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
Silver nanoparticles decorated Blue Carbon Dots based Pectin films: A unique fluorescent sensor for the detection of Tartrazine in candy samples 银纳米粒子装饰蓝碳点果胶薄膜:一种独特的荧光传感器,用于检测糖果样品中的酒黄
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-05 DOI: 10.1016/j.saa.2025.126304
A. Joel Amalan, S. Gopika Devi, Anitha Pius
{"title":"Silver nanoparticles decorated Blue Carbon Dots based Pectin films: A unique fluorescent sensor for the detection of Tartrazine in candy samples","authors":"A. Joel Amalan,&nbsp;S. Gopika Devi,&nbsp;Anitha Pius","doi":"10.1016/j.saa.2025.126304","DOIUrl":"10.1016/j.saa.2025.126304","url":null,"abstract":"<div><div>This research work demonstrates an easy synthesis of Silver nanoparticles decorated Blue Carbon Dots-based Pectin films (AgNPs@BCDs/PN) and its use towards sensitive and selective detection of Tartrazine (TZ) in candy samples by spectrofluorimetry method. Blue Carbon Dots were prepared through hydrothermal treatment of Citric acid and Thiourea. AgNPs@BCDs were prepared using mechanical stirring. The particle sizes of AgNPs@BCDs were found to be in the range of 12.5 to 23.8 nm. Various techniques were deployed to explore the structural, morphological and photoluminescent behaviour of AgNPs@BCDs. The fluorescence method achieved a limit of detection (LOD) of 21.02 nM within the range of 0–32 μM. Combination of Photoinduced Electron Transfer (PET) and Surface state modulation was adopted for the sensing. The recoveries and relative standard deviations were 94.11–99.42 % and 1.61–1.91 % respectively. This work highlights the great application prospects of AgNPs@BCDs/PN for Tartrazine sensing in a rapid, simple and sensitive way.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126304"},"PeriodicalIF":4.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911933","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
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