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

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Advanced fluorescent carbon dots for quantitative detection of Sudan Red via inner filter effect mechanism 基于内滤效应机理的新型荧光碳点定量检测苏丹红
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-08 DOI: 10.1016/j.saa.2025.126213
Yingying Wang , Linping Ma , Shaogui Wu
{"title":"Advanced fluorescent carbon dots for quantitative detection of Sudan Red via inner filter effect mechanism","authors":"Yingying Wang ,&nbsp;Linping Ma ,&nbsp;Shaogui Wu","doi":"10.1016/j.saa.2025.126213","DOIUrl":"10.1016/j.saa.2025.126213","url":null,"abstract":"<div><div>Food safety concerns regarding Sudan Red, a carcinogenic dye, necessitate effective detection methods. This study introduces S, P co-doped blue-emitting carbon dots (BSP-CDs), synthesized via a one-pot hydrothermal method using asparagine as the carbon source. BSP-CDs exhibit excellent optical properties, environmental stability, and selective fluorescence quenching due to the inner filter effect. These properties were utilized to develop a sensitive and rapid “on-off” fluorescence sensing system for Sudan Red detection. The sensor demonstrated a linear detection range of 50–175 μM and a detection limit of 2.11 μM, with high accuracy and recovery rates in real-world water samples. This work offers a green, economical, and highly reproducible approach for Sudan Red monitoring, with significant implications for food safety and environmental protection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126213"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824222","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
Enhancing Chemical Image Analysis: Utilizing the Successive Projection Algorithm for Unmixing 增强化学图像分析:利用连续投影算法解混
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-08 DOI: 10.1016/j.saa.2025.126201
Danae Schillemans , Romà Tauler , Marijke Haverkorn , Gerjen H. Tinnevelt , Jeroen J. Jansen , Mahdiyeh Ghaffari
{"title":"Enhancing Chemical Image Analysis: Utilizing the Successive Projection Algorithm for Unmixing","authors":"Danae Schillemans ,&nbsp;Romà Tauler ,&nbsp;Marijke Haverkorn ,&nbsp;Gerjen H. Tinnevelt ,&nbsp;Jeroen J. Jansen ,&nbsp;Mahdiyeh Ghaffari","doi":"10.1016/j.saa.2025.126201","DOIUrl":"10.1016/j.saa.2025.126201","url":null,"abstract":"<div><div>Hyperspectral imaging (HSI) is a powerful, non-invasive analytical technique extensively utilized in chemistry as it simultaneously captures morphological and chemical information from samples across a broad spectrum of chemically informative wavelengths. In this context, morphological information refers to the spatial structure, shape, texture, and distribution of elements within the image. Enhancing its already widespread application requires reducing the computational load of the voluminous hyperspectral images while unmixing signals from different chemical species with unknown spectral fingerprints. Endmember extraction, which involves finding the purest spectral signatures within the data, is needed for decomposing these mixed signals. By resolving mixed pixels into their constituent endmembers, HSI enables accurate quantification and spatial mapping of chemical components, even when prior knowledge is limited. Current methods for endmember extraction, such as NFINDR, VCA, PPI, SIMPLISMA, and AMEE, are limited by issues including computational slowness, the requirement for extensive parameter optimization, and a lack of hierarchical consistency. Consequently, there is a pressing need for a method that is both faster and more accurate. Successive Projection Algorithm (SPA) is developed for forward wavelength selection to improve the predictive accuracy of regression models under strong collinearity. SPA emerges as a rapid and accurate endmember extraction technique, with applications extending beyond chemistry to areas such as food safety, environmental monitoring, and material analysis. Comparative analyses using both simulated and experimental datasets illustrate SPA’s superior robustness, repeatability, absence of parameter tuning requirements, and computational efficiency when compared with the methods in current use. These findings show the value of SPA as a robust tool for computationally efficient hyperspectral image analysis in chemical applications and beyond.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126201"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825860","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
Diagnostic performance of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for detecting osteoarthritis and rheumatoid arthritis from blood serum 衰减全反射傅里叶变换红外光谱(ATR-FTIR)检测血清骨关节炎和类风湿关节炎的诊断性能
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-08 DOI: 10.1016/j.saa.2025.126206
Minna Mannerkorpi , Shuvashis Das Gupta , Lassi Rieppo , Simo Saarakkala
{"title":"Diagnostic performance of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for detecting osteoarthritis and rheumatoid arthritis from blood serum","authors":"Minna Mannerkorpi ,&nbsp;Shuvashis Das Gupta ,&nbsp;Lassi Rieppo ,&nbsp;Simo Saarakkala","doi":"10.1016/j.saa.2025.126206","DOIUrl":"10.1016/j.saa.2025.126206","url":null,"abstract":"<div><div>Osteoarthritis (OA) and rheumatoid arthritis (RA) are the two most common rheumatic diseases worldwide, causing pain and disability. Both conditions are highly heterogeneous, and their onset occurs insidiously with non-specific symptoms, so they are not always distinguishable from other arthritis during the initial stages. This makes early diagnosis difficult and resource-demanding in clinical environments. Here, we estimated its diagnostic performance in classifying ATR-FTIR spectra obtained from serum samples from OA patients, RA patients, and healthy controls. Altogether, 334 serum samples were obtained from 100 OA patients, 134 RA patients, and 100 healthy controls. The infrared spectral acquisition was performed on air-dried 1 µl of serum with a diamond-ATR-FTIR spectrometer. Machine learning models combining Partial Least Squares Discriminant Analysis (PLS-DA) and Support Vector Machine (SVM) were trained to binary classify preprocessed ATR-FTIR spectra as follows: controls vs. OA, controls vs. RA, and OA vs. RA. For a separated test dataset and the validation dataset, the overall model performance was better in classifying OA and RA patients, followed by the RA and controls, and lastly, between OA and controls, with corresponding AUC-ROC values: 0.72 (0.05; standard deviation for 100 iterations), 0.67 (0.04; standard deviation for 100 iterations), and 0.61 (0.06; standard deviation for 100 iterations) (test dataset) and 0.87 (0.02; standard deviation for 100 iterations), 0.87 (0.02; standard deviation for 100 iterations), 0.70 (0.07; standard deviation for 100 iterations) (validation dataset). In conclusion, this study reports robust binary classifier models to differentiate the two most common arthritic diseases from blood serum, showing the potential of ATR-FTIR as an effective aid in arthritic disease classification.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126206"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815511","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 responses of AIE/ACQ co-guests functionalized ZIF-8 nano-vehicles: Color-oriented ATP detection and intracellular imaging AIE/ACQ共客体功能化ZIF-8纳米载体的比例响应:颜色取向ATP检测和细胞内成像
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-07 DOI: 10.1016/j.saa.2025.126188
Chenyi Xue, Xuefei Zhang, Yuanyue Wu, Jiacheng Li, Tianshu Zhou, Jingjing Deng
{"title":"Ratiometric responses of AIE/ACQ co-guests functionalized ZIF-8 nano-vehicles: Color-oriented ATP detection and intracellular imaging","authors":"Chenyi Xue,&nbsp;Xuefei Zhang,&nbsp;Yuanyue Wu,&nbsp;Jiacheng Li,&nbsp;Tianshu Zhou,&nbsp;Jingjing Deng","doi":"10.1016/j.saa.2025.126188","DOIUrl":"10.1016/j.saa.2025.126188","url":null,"abstract":"<div><div>In this work, two guests with opposite emission characteristics in aggregated states were rationally selected and delicately incorporated into zeolitic imidazolate framework-8 (ZIF-8) host. The simultaneous presentation aggregation-induced emission (AIE) of 1,1,2,2-Tetra (4-carboxyphenyl) ethylene (H<sub>4</sub>TCPE) and aggregation-caused quenching (ACQ) of 5-carboxytetramethylrhodamine (5-TAMRA) endowed the as-formed H<sub>4</sub>TCPE/5-TAMRA@ZIF-8 with dual responsive properties. Upon stimulation with ATP, the coordination environment of H<sub>4</sub>TCPE/5-TAMRA@ZIF-8 was interrupted, leading to the collapse of ZIF-8 host and the release of guests into their free states. The corresponding quenched blue AIE at 453 nm and recovered red ACQ at 586 nm, as well as the appearance of slight monomer emission (ME) at 409 nm possibly due to weak interaction between H<sub>4</sub>TCPE and 2-methylimidazole (Hmim), constituted a double-ratiometric sensing strategy for ATP. By plotting the fluorescence intensity ratio of (<em>F</em><sub>409</sub> + <em>F</em><sub>586</sub>)/<em>F</em><sub>453</sub> to the concentration of ATP ranging from 0.02-9 mM, a linear relationship was found with the limit of detection as low as 6.09 μM. This along with the good sensitivity and robust reliability of H<sub>4</sub>TCPE/5-TAMRA@ZIF-8 probe enabled ATP detection in complex biofluids such as artificial serum and cell lysates (2.927 ± 0.565 mM) directly. Moreover, as the unique color-oriented sensing feature is inherited on the test paper, the scarcely reported H<sub>4</sub>TCPE/5-TAMRA@ZIF-8 test strip was developed. Via the values of <em>R</em>/<em>B</em>, ATP in cell lysates can also be reported (3.1 ± 0.590 mM) easily, which may be even feasible for point-of-care diagnosis of ATP-related diseases in remote areas lacking resources. Meanwhile, as a nano-sized vehicle, H<sub>4</sub>TCPE/5-TAMRA@ZIF-8 can easily enter cells and report intracellular ATP fluctuations by color-oriented imaging, which offers a more comprehensive and precise insight into cellular metabolism, holds significant potential for applications in bioanalytical research and environmental monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126188"},"PeriodicalIF":4.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816119","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
Mitochondria-targeted bifunctional probes for monitoring SO2 and viscosity in diverse environments 线粒体靶向双功能探针用于监测不同环境中的SO2和粘度
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-07 DOI: 10.1016/j.saa.2025.126181
Meixia Tan , Xiuhi Xu , Lipeng Li, Yongtao Xu, Sunying Zhou, Yan Chen, Fang Ke
{"title":"Mitochondria-targeted bifunctional probes for monitoring SO2 and viscosity in diverse environments","authors":"Meixia Tan ,&nbsp;Xiuhi Xu ,&nbsp;Lipeng Li,&nbsp;Yongtao Xu,&nbsp;Sunying Zhou,&nbsp;Yan Chen,&nbsp;Fang Ke","doi":"10.1016/j.saa.2025.126181","DOIUrl":"10.1016/j.saa.2025.126181","url":null,"abstract":"<div><div>Sulfur dioxide (SO<sub>2</sub>) and mitochondrial viscosity are critical indicators of both environmental and physiological health. However, simultaneous detection of these parameters remains challenging due to limitations in probe sensitivity and spectral overlap. In this study, we report the design and synthesis of two mitochondrial-targeted fluorescent probes, HVTI and HVTB, capable of simultaneously detecting SO<sub>2</sub> derivatives and viscosity both <em>in vitro</em> and <em>in vivo</em>. These bifunctional probes utilize the Michael addition reaction and the twisted intramolecular charge transfer (TICT) mechanism to achieve high selectivity and sensitivity. Upon reacting with SO<sub>2</sub> derivatives, the probes display a pronounced fluorescence shift from red to blue-specifically from 614 nm to 456 nm for HVTI and from 642 nm to 463 nm for HVTB. In addition, increased viscosity results in a significant enhancement of red fluorescence intensity. eliminate spectral crosstalk and enable colorimetric detection discernible to the naked eye. Using advanced spectroscopic methods, the probes demonstrated robust performance in real water samples, achieving recovery rates of 94.29–104.30 % and detection limits as low as 0.25 µM. Moreover, imaging studies in RAW 264.7 cells and zebrafish validated their ability to visualize SO<sub>2</sub> and viscosity changes <em>in vivo</em>, with excellent biocompatibility and low cytotoxicity. The probes exhibit exceptional functionality across diverse environments, offering unprecedented precision in monitoring cellular microenvironments and aquatic ecosystems. This study represents a significant advancement in fluorescence-based detection, positioning HVTI and HVTB as versatile tools for both environmental analysis and biomedical research.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126181"},"PeriodicalIF":4.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808818","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
Cocrystallization of amantadine hydrochloride with nutrient: Insights into directed self- assembly and optimized biopharmaceutical character by integrating theory and experiment 盐酸盐金刚烷胺与营养物共结晶:理论与实验相结合的定向自组装及优化生物制药特性研究
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-07 DOI: 10.1016/j.saa.2025.126186
Fan-Zhi Bu , Ming-Yu Zhao , Ling-Yang Wang , Zhi-Yong Wu , Yan-Tuan Li
{"title":"Cocrystallization of amantadine hydrochloride with nutrient: Insights into directed self- assembly and optimized biopharmaceutical character by integrating theory and experiment","authors":"Fan-Zhi Bu ,&nbsp;Ming-Yu Zhao ,&nbsp;Ling-Yang Wang ,&nbsp;Zhi-Yong Wu ,&nbsp;Yan-Tuan Li","doi":"10.1016/j.saa.2025.126186","DOIUrl":"10.1016/j.saa.2025.126186","url":null,"abstract":"<div><div>In order to make full use of the advantages of phenolic acid nutraceutical <em>p</em>-coumaric acid (COA) in cocrystallizing with antiviral medication amantadine hydrochloride (ADH), further get innovative insights into assembling ADH-nutraceutical cocrystal and optimizing biopharmaceutical characters of ADH by combining experiment with theory, a novel cocrystal, ADH-COA, is prepared and structurally characterized. Single-crystal X-ray diffraction confirms that the cocrystal consists of COA and ADH molecules in a 1:2 ratio, building a three-dimensional supramolecular network strengthened by charge-assisted hydrogen bonds and tightly packed patterns, which is distinguished by two distinct conformations H-1 and H-2 arising from neutral COA molecules with different counter-ions of ADH within the lattice. These features endow the cocrystal with promoting charge dispersion and polarity reduction, resulting in 37.11 ∼ 41.39 % solubility reduction under different pH conditions <em>versus</em> raw ADH, contributing to mitigating side effects associated with excessive solubility of ADH. Such change of <em>in vitro</em> property, in turn, optimizes <em>in vivo</em> pharmacokinetics, showcasing the lengthened half-life and enhanced 1.45-fold bioavailability. Emphatically, these experimental findings are corroborated by DFT-based theoretical models, demonstrating some positive correlations between macroscopic properties and microstructures of the cocrystal. Thereby, the dual-optimization of <em>in vivo/vitro</em> properties of ADH allows to be fulfilled through the cocrystallization-driven strategy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126186"},"PeriodicalIF":4.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816124","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
Magnetic-plasmonic nanoparticle-based surface-enhanced Raman scattering for biomedical detection 磁等离子体纳米粒子表面增强拉曼散射用于生物医学检测
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-06 DOI: 10.1016/j.saa.2025.126177
Fengxue Wei , Yaling Liu
{"title":"Magnetic-plasmonic nanoparticle-based surface-enhanced Raman scattering for biomedical detection","authors":"Fengxue Wei ,&nbsp;Yaling Liu","doi":"10.1016/j.saa.2025.126177","DOIUrl":"10.1016/j.saa.2025.126177","url":null,"abstract":"<div><div>Surface-enhanced Raman scattering (SERS) is a powerful spectroscopic technique that enables rapid, non-destructive, and susceptible detection of biological samples. The magnetic-plasmonic composite materials composed of magnetic and plasmonic nanoparticles have attracted extensive attention as SERS substrates in the biomedical field because of their ability to enrich, separate, and selectively identify biomolecules. In this review, the state-of-art progress of magnetic-plasmonic nanoparticle (MPNP)-based SERS substrates for biomedical detection is highlighted, covering the design and construction of MPNPs with different morphologies, organic and inorganic surface functionalization strategies adopted to improve the adaptability and applicability in biological systems for MPNPs, application development of MPNPs in biomedical detection, as well as the future challenges and issues to be addressed. It is highly expected that this review will help to fully understand the research status of MPNP-based SERS substrates and facilitate their further development and wider application in biological systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126177"},"PeriodicalIF":4.3,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815429","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 near-infrared fluorescence probe for sensing mitochondrial viscosity in cells and mice 用于检测细胞和小鼠线粒体粘度的近红外荧光探针
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-04 DOI: 10.1016/j.saa.2025.126175
Han-Yang Zou , Zhao-Chen Wang , Xiao-Hui Liu , Yi-Fan Du , Xiao-Qun Cao , Jizhen Shang , Shi-Li Shen , Xiao-Fan Zhang
{"title":"A near-infrared fluorescence probe for sensing mitochondrial viscosity in cells and mice","authors":"Han-Yang Zou ,&nbsp;Zhao-Chen Wang ,&nbsp;Xiao-Hui Liu ,&nbsp;Yi-Fan Du ,&nbsp;Xiao-Qun Cao ,&nbsp;Jizhen Shang ,&nbsp;Shi-Li Shen ,&nbsp;Xiao-Fan Zhang","doi":"10.1016/j.saa.2025.126175","DOIUrl":"10.1016/j.saa.2025.126175","url":null,"abstract":"<div><div>Mitochondria play a critical role in providing energy to maintain cellular physiological functions. The viscosity in mitochondria is one of the important indicators of mitochondrial microenvironment. When mitochondrial viscosity increases, it often indicates the occurrence or development of certain diseases. Herein, a series of near-infrared (NIR) fluorescent probes (ZHY-1 ∼ 4) were developed to detect viscosity changes. After screening, we selected ZHY-2 for cellular imaging, since it had the largest fluorescence intensity enhancement (222 times) in response to viscosity compared to the other probes (ZHY-1, ZHY-3, ZHY-4). In addition, ZHY-2 responded to viscosity specifically, and was not affected by pH and other biological species. Also, the probe ZHY-2 had good biocompatibility and mitochondria-targeting ability. It has been applied to measure viscosity changes after stimulation of nystatin and rapamycin. Finally, using probe ZHY-2, we have achieved the real-time fluorescence imaging of viscosity during starvation, as well as in drug-induced liver injury mice.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126175"},"PeriodicalIF":4.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790812","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
Stochastic resonance-based Raman spectroscopy denoising 基于随机共振的拉曼光谱去噪
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-04 DOI: 10.1016/j.saa.2025.126094
Junqiang Liu, Jijun Tong
{"title":"Stochastic resonance-based Raman spectroscopy denoising","authors":"Junqiang Liu,&nbsp;Jijun Tong","doi":"10.1016/j.saa.2025.126094","DOIUrl":"10.1016/j.saa.2025.126094","url":null,"abstract":"<div><div>Raman spectroscopy is a non-destructive technique that analyzes the vibrational modes and other properties of molecular systems by measuring scattered light from a laser. However, due to the short exposure time and low power of the excitation laser, Raman signals are often very weak, sometimes even weaker than the noise, making them prone to being overwhelmed by noise. This reduces sensitivity and classification accuracy, affecting practical applications.</div><div>Currently, traditional denoising methods face several challenges, primarily because their effectiveness heavily depends on manual parameter tuning, which is not beginner-friendly and adds complexity to using these methods. This study proposes an Adaptive Bistable Stochastic Resonance (ABSR) system, which enhances signals by utilizing noise energy and adjusts system parameters through a Particle Swarm Optimization (PSO) algorithm, eliminating the need for manual parameter tuning to achieve optimal signal enhancement.</div><div>In the experimental section, the denoising performance of the ABSR algorithm was systematically validated using simulated Raman spectra. The experimental results demonstrate that, compared to traditional methods such as Savitzky–Golay (SG) filtering, Gaussian filtering, Soft and Hard Threshold Wavelet Transform (SHTWT), Adaptive Savitzky–Golay (ASG), and Stein’s Unbiased Risk Estimate Wavelet Transform (SUREWT), the ABSR algorithm exhibits significant advantages in denoising effectiveness. Specifically, ABSR is more effective in preserving the detailed features of spectral signals while demonstrating superior performance in noise suppression. Besides, using Raman spectra from diabetic patients, ABSR showed significant improvements in SNR and RMSE, and performed better in classification algorithms like SVM, Random Forest, and Decision Trees. The ABSR method effectively enhances Raman spectral resolution, reduces laser exposure, and is simple to use, making it valuable for beginners in Raman spectroscopy research.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126094"},"PeriodicalIF":4.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784987","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
Highly sensitive and selective AIE-based fluorometric sensor to detect heparin via the fluorescent Ni nanoclusters 高灵敏度和选择性的基于ai的荧光传感器,通过荧光镍纳米簇检测肝素
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-04 DOI: 10.1016/j.saa.2025.126178
Manusha Dissanayake , Maheshika Kumarihamy , Hui-Fen Wu , Nallin Sharma
{"title":"Highly sensitive and selective AIE-based fluorometric sensor to detect heparin via the fluorescent Ni nanoclusters","authors":"Manusha Dissanayake ,&nbsp;Maheshika Kumarihamy ,&nbsp;Hui-Fen Wu ,&nbsp;Nallin Sharma","doi":"10.1016/j.saa.2025.126178","DOIUrl":"10.1016/j.saa.2025.126178","url":null,"abstract":"<div><div>Metal nanoclusters play a significant role in emerging nano biosensing. We reported highly fluorescent Ni Nanoclusters and their possible application in heparin detection. Heparin can be identified as an important anticoagulant which also serves as a biomarker for a few diseases, including sepsis and diseases related to the immune system. The fluorescent nickel nanoclusters was synthesized with thiolate ligand surface capping by using the probe ultrasonication method. Here, thiourea was used as the capping agent and NaOH was applied as the reducing agent. The as-synthesized nickel nanoclusters have shown a significantly high greenish fluorescence with a decent quantum yield which stays stable over one month. The as-synthesized nanoclusters were functionalized with BSA protein for the selectivity towards heparin sensing and developed into an Aggregation Induced Emission (AIE)-based fluorescent sensor. In the sensing platform, the positively charged amino acid groups in BSA protein form electrostatic interactions with the negatively charged carboxyl groups and hydroxyl groups of Heparin to induce aggregation. The increase in fluorescence intensity had a wide linear range from 2.5-100 nM with an R<sup>2</sup> = of 0.98 and the reported LOD value was 9.448 nM in water and 19.02 nM in the serum sample. The quantum yield of the synthesized nanoclusters is 7.1 %. This highly sensitive and selective sensing platform with good stable fluorescence can be used as a potential AIE fluorescence sensor for the future biomedical field. This study reveals the possibilities of using the novel Ni NCs as a novel platform for sensors in the near future in various application fields.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126178"},"PeriodicalIF":4.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143843251","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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