Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy最新文献

{"title":"Basic investigation on fluorescence properties of soybeans in response to different external defects.","authors":"Takumi Murai, Riku Miyakawa, Yu Obata, Yoshito Saito","doi":"10.1016/j.saa.2025.125728","DOIUrl":"10.1016/j.saa.2025.125728","url":null,"abstract":"<p><p>To investigate the fluorescent properties of defects found on the surface of harvested soybeans, the front-face method was used to measure the Excitation Emission Matrix (EEM) on 106 samples of two varieties of soybeans to evaluate fluorescent properties according to defect type. The EEM showed four main peaks at Excitation/Emission (Ex/Em): 350-430 nm/420-510 nm, 410-450 nm/460-530 nm, 260-290 nm/300-350 nm and 210-230 nm/310-340 nm. In the Diseased, Pest, and Denatured (Black) soybeans, the above four main peaks were weakened. In addition, in the Denatured (White) Ex/Em: 260-290 nm/300-350 nm specific peak was observed. Furthermore, dimensionality reduction was performed using principal component analysis (PCA), and visualization was performed according to defect type on a two-dimensional plot. The loading of the first and second principal components were also visualized.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"330 ","pages":"125728"},"PeriodicalIF":0.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143019134","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}

{"title":"Soil total nitrogen content and pH value estimation method considering spatial heterogeneity: Based on GNNW-XGBoost model.","authors":"Hao Liang, Yue Song, Zhen Dai, Haoqi Liu, Kangyuan Zhong, Hailin Feng, Liuchang Xu","doi":"10.1016/j.saa.2025.125716","DOIUrl":"10.1016/j.saa.2025.125716","url":null,"abstract":"<p><p>Soil nitrogen content and pH value are two pivotal factors that critically determine soil fertility and plant growth. As key indicators of soil health, they each play distinct yet complementary roles in the soil ecosystem. Nitrogen is one of the essential nutrients for plant growth, while soil pH directly influences the activity of soil microorganisms. These microbes are essential for breaking down minerals and organic materials, which in turn affects the availability and conversion of key nutrients like nitrogen and phosphorus. A comprehensive understanding of the distribution of total nitrogen content and pH value is crucial for ensuring the sustainability of agricultural production and maintaining soil and ecosystem health. Existing models for estimating soil property based on near-infrared (NIR) spectral data often overlook the spatial non-stationarity of the relationship between soil spectra and composition content. Therefore, we proposed a new model for estimating soil total nitrogen content and pH value, which combined geographically neural network weighted regression (GNNWR) with extreme gradient boosting (XGBoost), utilizing neural networks to improve the accuracy of predicting total nitrogen content and pH value, efficiently captured the spatial heterogeneity between spectral reflectance and soil total nitrogen content and pH value in different regions. Using the soil nutrient and visible near-infrared spectral samples collected by Eurostat in 2009 for the land use and coverage area frame survey of the 23 members of the European Union, the Geographically Neural Network Weighted-eXtreme Gradient Boosting (GNNW-XGBoost) model was used to estimate total nitrogen content and pH value. The spatial correlation between reflectance of spectral characteristic bands and soil total nitrogen content, pH value was trained in the model to verify its robustness and superiority, and the experimental process was improved by 10-fold cross-validation. In terms of model evaluation, compared to the standalone XGBoost and GNNWR models, the GNNW-XGBoost model demonstrated superior predictive accuracy. It achieved a highest coefficient of determination (R²) of 0.84 for total nitrogen and 0.80 for pH. Additionally, it reduced the root mean square error (RMSE) by 7.64 %, 7.61 % for total nitrogen, and 8.96 %, 4.69 % for pH, respectively. This study not only provides a new method for accurate prediction of soil total nitrogen content and pH value, but also has significant reference value for other estimation issues involving geographic data, which can help to improve the accuracy of environmental monitoring, optimize resource management strategies, and promote the development of sustainable agriculture.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"330 ","pages":"125716"},"PeriodicalIF":0.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143019284","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}

{"title":"Rapid pesticide residues detection by portable filter-array hyperspectral imaging.","authors":"Qifeng Li, Yunpeng Yang, Mei Tan, Hua Xia, Yingxiao Peng, Xiaoran Fu, Yinguo Huang, Xiaopeng Yang, Xiangyun Ma","doi":"10.1016/j.saa.2025.125703","DOIUrl":"10.1016/j.saa.2025.125703","url":null,"abstract":"<p><p>The detection of pesticide residues in agricultural products is crucial for ensuring food safety. However, traditional methods are often constrained by slow processing speeds and a restricted analytical scope. This study presents a novel method that uses filter-array-based hyperspectral imaging enhanced by a dynamic filtering demosaicking algorithm, which significantly improves the speed and accuracy of detecting pesticide residues. Our approach enhances the spatial and spectral resolution of hyperspectral images, thereby providing a rapid and cost-effective alternative to conventional methods with an image integration time of 20 ms. Tested on both synthetic datasets and real agricultural samples, this technology demonstrates superior performance under high noise conditions and exceptional precision in spectral reconstruction at critical color edges. The practicality of this system is demonstrated by integrating a hyperspectral microfilter array with a smartphone's imaging sensor, thereby showcasing the feasibility of deploying this advanced detection technology in everyday portable devices for quick and convenient monitoring of pesticide residues.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"330 ","pages":"125703"},"PeriodicalIF":0.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143019229","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}

{"title":"A mitochondrion-targeted poly(N-isopropylacrylamide-coacrylic acid) nanohydrogel with a fluorescent bioprobe for ferrous ion imaging in vitro and in vivo.","authors":"Wenlong Xiao, Fang Wang, Xuchen Wang, Nani Wang","doi":"10.1016/j.saa.2025.125725","DOIUrl":"10.1016/j.saa.2025.125725","url":null,"abstract":"<p><p>An imbalance in iron homeostasis contributes to mitochondrial dysfunction, which is closely linked to the pathogenesis of various diseases. Herein, we developed a nanosensor for detecting mitochondrial ferrous ions in vitro and in vivo. A poly(N-isopropylacrylamine)-coacrylic acid nanohydrogel was synthesized, and ferrous ions were detected using the fluorescent probe FeRhonox-1 embedded within it. (3-Carboxypropyl)-triphenylphosphonium bromide was chemically conjugated to the hydrogel matrix to enable mitochondrial targeting. The developed nanosensor showed a narrow particle size distribution, high sensitivity and selectivity for ferrous ions, and low cytotoxicity, enabling the nanosensor to sense and image ferrous ions in mitochondria with high spatial resolution. Changes in ferrous ion concentrations in human umbilical vein endothelial cells were measured and imaged after lipopolysaccharide (LPS) or iron dextran treatment. Moreover, the nanosensor was successfully used for ferrous ion imaging in live mice. The in vivo results showed that LPS injection induced the accumulation of mitochondrial ferrous ions. The proposed nanosensor could serve as a powerful tool for monitoring ferrous ions in mitochondria, providing strong support for studying disorders of iron metabolism.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"330 ","pages":"125725"},"PeriodicalIF":0.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142985497","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}

{"title":"V₄O₇ microcubes as an alternative to peroxidase/TMB for colorimetric detection of H₂O₂: Development of glucose sensing method.","authors":"Negar Alizadeh, Abdollah Salimi","doi":"10.1016/j.saa.2025.125732","DOIUrl":"10.1016/j.saa.2025.125732","url":null,"abstract":"<p><p>The study focuses on the synthesis of V₄O₇ microcubes for the non-enzymatic colorimetric determination of H₂O₂.Vanadium oxide nanostructures are known for their redox activity and layered structures, making V₄O₇ a valuable material for sensing applications. The characterization of the prepared sample was done using XPS, XRD, Raman spectroscopy, and SEM techniques. The V₄O₇ microcube showed a rapid response to H₂O₂ through direct color change without the need for peroxidase enzymes or TMB. Upon exposure to H₂O₂, the mixed valence V₄O₇ oxidized to produce V₂O₅, enabling sensitive detection of H₂O₂. The V₄O₇ sensing system exhibited a wide linear response range from 0.025 to 300 µM with a low detection limit of 7.6 nM for H₂O₂ detection. When combined with glucose oxidase, the system could detect glucose levels as low as 18 nM within a linear range of 0.05 µM to 300 µM. The proposed sensor demonstrated high selectivity and robust potential for sensing H₂O₂ in biological samples. The system offers advantages such as fast response, simple operation, naked-eye observation, and cost-effectiveness. The novel sensing system holds promise for visual detection in H₂O₂ diagnostic clinics, highlighting its potential for practical applications in healthcare settings.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"330 ","pages":"125732"},"PeriodicalIF":0.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026239","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}

{"title":"SERS-based simplified analysis of paraquat in poisoning cases: Bypassing complicated pretreatment with antioxidant sensor.","authors":"Tianyu Qiu, Cheng Liu, Yan Ding, Lixiang Wang, Yuhui Liu, Yang Sun, Zhengsheng Mao, Peng Chen, Hao Sun, Feng Chen, Yue Cao","doi":"10.1016/j.saa.2024.125593","DOIUrl":"10.1016/j.saa.2024.125593","url":null,"abstract":"<p><p>Applying antioxidant coating materials to prepare surface-enhanced Raman spectroscopy (SERS) sensing substrates can effectively enhance the sensitivity and stability for the analysis of molecules. In this study, we have leveraged SERS to develop an innovative sensor for the swift identification of Paraquat (PQ), enabling on-site detection of this herbicide. The newly devised sensor distinguishes itself through its exceptional oxidation resistance. This resistance is attributed to the physical properties of the nanoparticles, specifically the silver shell coating and loading on the molybdenum disulfide (MoS₂). By the creation of \"hot spots\" of the composite nanoparticles (Ag@AuBPs on flower-like MoS₂), the kit achieves a remarkably low detection limit as low as 1.0 × 10^-10 M for Paraquat in lake water, soil, and clothing samples, allowing for rapid and direct identification of PQ in complex environments.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125593"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142934212","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}

{"title":"Zinc(II) organic framework based bifunctional biomarker sensor for efficient detection of urinary 5-Hydroxyindoleacetic acid and serum 3-Nitrotyrosine.","authors":"Wencui Li, Xin Liu, Nana Lei, Liying Liu, Xiaoting Li, Hu Ren, Jingrui Yin, Lu Zhang, Tanlai Yu, Liming Fan","doi":"10.1016/j.saa.2024.125610","DOIUrl":"10.1016/j.saa.2024.125610","url":null,"abstract":"<p><p>Monitoring biomarker levels in body fluids is of great importance in clinical diagnosis. Herein, a robust 3D ZnMOF, {[Zn₂(BTPB)_0.5(bib)_1.5(μ₂-OH)]·2H₂O}_n, was fabricated based on the ligands of 1,4-bis(2,4,6-tricarboxylpyrid-5-yl)benzene (H₆BTPB) and 1,4-bis(imidazol-1-yl)benzene (bib). On the basis of its stable architecture and intrinsic luminescence, ZnMOF demonstrated remarkable potential as a bifunctional luminescent sensor for selective and sensitive detecting the biomarkers of 3-nitrotyrosine (3-NT) and 5-hydroxyindoleacetic acid (5-HIAA) in water and body fluids by employing distinct \"turn-off\" and \"turn-on\" responses. Additionally, the inherent sensing mechanism was further assessed from the viewpoints of spectral overlap and photo-induced electron transfer. This work manifested MOFs-based luminescent sensors are developing into an effective method for detecting biomarkers in body fluids with perfect practicality and compatibility.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125610"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873636","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}

{"title":"Spot test with smartphone digital image analysis for determination of methadone in exhaled breath condensate.","authors":"Yasaman Sefid-Sefidehkhan, Abolghasem Jouyban, Jafar Soleymani, Maryam Khoubnasabjafari, Vahid Jouyban-Gharamaleki, Elaheh Rahimpour","doi":"10.1016/j.saa.2024.125612","DOIUrl":"10.1016/j.saa.2024.125612","url":null,"abstract":"<p><p>In this work, we explored the potential of the spot test combined with image analysis using smartphones as a rapid, simple, low-cost, and environmentally friendly method for identifying methadone concentration. Herein, a carbon-gold nanocomposite has been used to generate color variation at different concentrations of methadone. The data obtained from the digital image colorimetric method was compared with those from the UV-Vis spectroscopy as a standard technique. This method was also utilized for extensive optimization and validation procedures. Through image analysis, it can be obtained with the PhotoMetrix smartphone App. and single-variable calibration of collected images. This program computes and processes image histograms from the smartphone camera automatically to determine the concentration of methadone in biological samples. For further analysis, the multivariate calibration technique of PARAFAC can also be used on the images that were taken inside the MATLAB program.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125612"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908181","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}

{"title":"A coumarin and 1,8-napthyridine conjugated novel molecular hybrid: Synthesis, DFT insights and unveiling the selective fluorescent sensing of Hg²⁺ ions with live-cell imaging application.","authors":"G Durga Prasad, Raghvendra Niranjan, Mariyaraj Arockiaraj, Venkatachalam Rajeshkumar, Surendra H Mahadevegowda","doi":"10.1016/j.saa.2024.125606","DOIUrl":"10.1016/j.saa.2024.125606","url":null,"abstract":"<p><p>Herein, we have used a simple synthetic strategy to access a novel non-sulfur fluorescent molecular probe coumarin and 1,8-napthyridine conjugated probe DNCS. The developed probe has great selectivity and sensitivity for detecting Hg²⁺ ions. Our photophysical properties evaluation for the synthesized probe with different metal ions (Ba²⁺, Al³⁺, Ca²⁺, Bi³⁺, Ce³⁺, Cd²⁺, Cu²⁺, Sr²⁺, Co²⁺, Fe²⁺, Cr³⁺, Fe³⁺, Mn²⁺, Hg²⁺, Zn²⁺, Pb²⁺, Ni²⁺, and Sn²⁺) unveiled the very selective and sensitive fluorescence sensing behavior with Hg²⁺ ions in the energy window of near UV and visible light radiation in an organic aqueous solvent mixture (EtOH and water). The limit of detection (LOD) of 9.04 x10^-5 M and binding constant of 2.56 × 10³ M^-1 were obtained for the probe DNCS with Hg²⁺ ions, and 1:1 stoichiometric complexation. Our bioimaging experiments demonstrated that the developed probe exhibited fluorescent sensing behaviors towards Hg²⁺ ions with HCT 116 cells. Moreover, the current studies present the electronic properties of the DNCS probe computed through DFT computation studies at the B3LYP/6-311G(d,p) level of theory. We are confident that the developed fluorescent probe has the potential for the efficient fluorometric detection of Hg²⁺ ions and plays a significant role in environmental and human health protection.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125606"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873775","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}

{"title":"A TDDFT exploration on the excited-state intramolecular proton transfer in 2-(2'-hydroxyphenyl)-benzimidazole derivatives.","authors":"Mingxia Hu, Yanrong Jia, Qinghu Ni, Yu Li, Jingtao Zhu, Yanying Zhao","doi":"10.1016/j.saa.2024.125607","DOIUrl":"10.1016/j.saa.2024.125607","url":null,"abstract":"<p><p>Excited-state intramolecular proton transfer (ESIPT) reactions are one of the fundamental energy transformation reactions in catalysis and biological process. The combining ESIPT with the twisted intramolecular charge transfer (TICT) brings the richness of optical, photoelectronic performances to certain functional compounds. Delineating the mechanism of ESIPT + TICT reactions and further understanding why a specific functional group dominates are fundamentally crucial for the design and application of the functionally photoelectric materials. In this paper, six 2-(2'-hydroxyphenyl) benzimidazole (HBIgens) derivatives involved in ESIPT + TICT were investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to have an insight into the photophysical and photochemical process in acetonitrile. The optimized geometries indicated that the intramolecular hydrogen bonds (-O-H···N-) were enhanced in the corresponding first singlet, which provided the fundamentally outstanding prerequisites of the ESIPT reactions. By further charge analysis, it is indicated that the introduction of substitutes to the different positions would determine the Stokes' shifts, and the electron-adopting p-cyanophenyl group mainly contributed to the TICT structure. Constraint scanning the potential energy curves of both ground and first singlet excited states, the electron-adopting N,N-diethylamino group on the meta position could enhance the barrier and inhibit the ESIPT reaction. Furthermore, the nucleus independent chemical shift (NICS(1)_ZZ) values of phenol groups indicate the relationship between the reversal aromaticity and the barrier of ESIPT, both of which were proved to be negatively correlated in the ESIPT reaction. It is concluded that not only both types and positions of substituents can tune the excited-state proton transfer behaviors in HBIgen derivatives, but also the aromatic rule can easily be applied to elaborate the ESIPT reaction.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125607"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879184","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}