Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy最新文献_第2页

A glutathione-sensitive small molecule fluorescent probe for rapid and facile gut microbiota sensing. 一种对谷胱甘肽敏感的小分子荧光探针，用于快速简便地感知肠道微生物群。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-15 Epub Date: 2024-11-12 DOI: 10.1016/j.saa.2024.125408

Hongli Tan, Meizi Zeng, Cong Fang, Xiaohua Zhu, Meiling Liu, Ying Long, Haitao Li, Youyu Zhang, Shouzhuo Yao

引用次数: 0

A boronic acid functionalized terbium metal-organic framework for fluorescence detection and adsorption of gallic acid. 用于没食子酸荧光检测和吸附的硼酸功能化铽金属有机框架。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-15 Epub Date: 2024-11-10 DOI: 10.1016/j.saa.2024.125425

Yulin Wang, Jixuan Chen, Kailian Zhou, Jinting Chen, Jiaqiuzi Zhang, Yongbiao Hua, Jiayao Chen, Huishi Guo, Xiuzhen Qiu

{"title":"A boronic acid functionalized terbium metal-organic framework for fluorescence detection and adsorption of gallic acid.","authors":"Yulin Wang, Jixuan Chen, Kailian Zhou, Jinting Chen, Jiaqiuzi Zhang, Yongbiao Hua, Jiayao Chen, Huishi Guo, Xiuzhen Qiu","doi":"10.1016/j.saa.2024.125425","DOIUrl":"10.1016/j.saa.2024.125425","url":null,"abstract":"Gallic acid (GA) is widely applied as an antioxidant in foods and pharmaceuticals. In this study, a boronic acid functionalized metal-organic framework (Tb-MOF) is developed for fluorescence detection and adsorption of GA. Tb-MOF is constructed by coordination polymerization of terbium ions (Tb3+) with 3,5-dicarboxyphenylboronic acid (BBDC). The resulted Tb-MOF exhibits green fluorescence emission at 546 nm under an excitation of 280 nm. However, the green emission of Tb-MOF decreases in the presence of GA due to the formation of borate esters between phenolic hydroxyl groups of GA and hydroxyl groups of Tb-MOF. Under optimized conditions (40 mmol·L-1 Tris-HCl buffer solution of pH = 6.2 and reaction time of 25 min), the sensor shows a wide detection range of 5 ∼ 200 μmol·L-1 with a correlation coefficient (R2) of 0.9950. Meanwhile, Tb-MOF shows good selectivity and sensitivity to GA (the limit of detection (LOD) is 0.44 μmol·L-1). Additionally, Tb-MOF is used to investigate GA adsorption. The corresponding adsorption data can be suitably described by Langmuir isotherm and pseudo-second-order models with a maximum adsorption capacity of 6.03 mg·g-1. The above results demonstrate the potential of prepared Tb-MOF in integrating GA detection and adsorption in water samples.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"327 ","pages":"125425"},"PeriodicalIF":0.0,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635366","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

How symmetry helps to improve the estimation of the hyperfine splitting of torsional levels due to tunneling. The case of the HSSSH molecule. 对称性如何有助于改进对隧道效应引起的扭转水平超频分裂的估计。以 HSSSH 分子为例。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-15 Epub Date: 2024-10-22 DOI: 10.1016/j.saa.2024.125307

George A Pitsevich, Alex E Malevich, Alexander A Kamnev

{"title":"How symmetry helps to improve the estimation of the hyperfine splitting of torsional levels due to tunneling. The case of the HSSSH molecule.","authors":"George A Pitsevich, Alex E Malevich, Alexander A Kamnev","doi":"10.1016/j.saa.2024.125307","DOIUrl":"10.1016/j.saa.2024.125307","url":null,"abstract":"In this study, we analyze a series of molecules belonging to the C2V(M) molecular symmetry group which are characterized by several conformers. The use of molecular symmetry at each stage of calculating the energy of stationary torsional states is demonstrated. In particular, the importance is shown of preliminary symmetrization of physical characteristics of the molecules obtained by quantum chemical calculations. For the first time, symmetry-adapted basis functions for the diagonal kinetic coefficients are presented, which for the analyzed molecules do not satisfy all symmetry operations of the C2V(M) group. Using the HSSSH molecule as an example, it is shown how the full or partial accounting for molecular symmetry influences the calculated values of ultra-small tunneling splittings of the ground torsional states of the trans- and cis-conformers. It has also been established that the Hamiltonian matrix is characterized by symmetry which, when taken into account, makes it possible to halve the time of calculation of its elements.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"327 ","pages":"125307"},"PeriodicalIF":0.0,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635456","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

Smartphone-based colorimetric paper chip sensor using single-atom nanozyme for the detection of carbofuran pesticide residues in vegetables. 利用单原子纳米酶的智能手机比色纸片传感器检测蔬菜中的呋喃丹农药残留。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-15 Epub Date: 2024-11-13 DOI: 10.1016/j.saa.2024.125415

Lifan Zhang, Ziyue Lang, Bozhi Lu, Tinglan Yang, Xinyi Zhang, Muxue Wang, Xiaomei Zhang, Hongmei Cao, Daixin Ye

{"title":"Smartphone-based colorimetric paper chip sensor using single-atom nanozyme for the detection of carbofuran pesticide residues in vegetables.","authors":"Lifan Zhang, Ziyue Lang, Bozhi Lu, Tinglan Yang, Xinyi Zhang, Muxue Wang, Xiaomei Zhang, Hongmei Cao, Daixin Ye","doi":"10.1016/j.saa.2024.125415","DOIUrl":"10.1016/j.saa.2024.125415","url":null,"abstract":"Carbofuran (CBF), which exhibit high toxicity, persistent residues, ease of accumulation, and resistance to degradation, pose serious threats to human health and harm the ecological environment. Therefore, there is an urgent need to develop a rapid and accurate method for detecting CBF. In this work, a low-cost, portable, and easy-to-use paper chip biosensor was developed, integrating smartphones for the detection of CBF pesticide residues. This biosensor facilitates rapid on-site testing, meeting the needs for immediate analysis. CBF has the ability to inhibit acetylcholinesterase (AChE) activity. In the presence of AChE, acetylthiocholine (ATCh) is hydrolyzed to produce thiocholine (TCh). TCh, in turn, can inhibit the catalytic activity of Ni-N-C single-atom nanozymes (SAzyme) synthesized using Ni(OH)2 nanochip as a metal precursor, which possess high peroxidase activity. Consequently, the concentration of CBF can be determined by observing the resultant color changes. The results showed that this sensor had a good linear response in the range of CBF concentration from 10 to 500 ng/mL, and the LOD was as low as 8.79 ng/mL. In testing three actual samples-Chinese cabbage, cabbage, and lettuce-the recoveries ranged from 81.09% to 125.27%. This demonstrated that the proposed smartphone-based colorimetric paper chip sensor, utilizing Ni-N-C SAzyme, offers an immediate, convenient, and rapid new strategy for detecting CBF.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"327 ","pages":"125415"},"PeriodicalIF":0.0,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142669746","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

Inversion of nitrogen and phosphorus contents in cotton leaves based on the Gaussian mixture model and differences in hyperspectral features of UAV. 基于高斯混合物模型和无人机高光谱特征差异的棉叶氮磷含量反演。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-15 Epub Date: 2024-11-10 DOI: 10.1016/j.saa.2024.125419

Lei Peng, Hui-Nan Xin, Cai-Xia Lv, Na Li, Yong-Fu Li, Qing-Long Geng, Shu-Huang Chen, Ning Lai

{"title":"Inversion of nitrogen and phosphorus contents in cotton leaves based on the Gaussian mixture model and differences in hyperspectral features of UAV.","authors":"Lei Peng, Hui-Nan Xin, Cai-Xia Lv, Na Li, Yong-Fu Li, Qing-Long Geng, Shu-Huang Chen, Ning Lai","doi":"10.1016/j.saa.2024.125419","DOIUrl":"10.1016/j.saa.2024.125419","url":null,"abstract":"The nitrogen (N) and phosphorus (P) contents in cotton leaves can directly reflect growth conditions. Rapid and nondestructive acquisition of the N and P content in cotton leaves at the field scale is essential for rational fertilization strategies and precision agriculture. However, traditional direct destructive sampling in the field is performed at the sample point scale, which cannot rapidly obtain cotton leaf N and P content from the entire field. In this study, we propose that post-classification modeling based on differences in spectral features is beneficial for improving the prediction of N and P contents in cotton leaves. To test this hypothesis, we first used principal component analysis to downscale the hyperspectral data and then used Gaussian mixture modeling (GMM) to segment the hyperspectral data for spectral differences. The in-situ measured data was then combined with the random forest model to establish N and P prediction models for cotton leaves with spectral differences and full samples. Finally, the predictive model was utilized for leaf N and P spatial mapping of cotton in the field using UAV hyperspectral images as the input data. The results demonstrate that the spectral reflectance features of the different clusters classified by the GMM differ significantly in intensity and shape. The accuracy of the cotton leaf N and P prediction model based on the spectral differences was attributed to the full sample. The results validate the existence of spectral differences between crop leaf content by UAV hyperspectroscopy, and modeling based on spectral differences can improve the accuracy of predicting the spatial distribution of nitrogen and phosphorus in cotton leaves in the field.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"327 ","pages":"125419"},"PeriodicalIF":0.0,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640519","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

Aggregation induced emission "Turn on" ultra-low detection of anti-inflammatory drug flufenamic acid in human urine samples by carbon dots derived from bamboo stem waste. 利用竹茎废料提取的碳点聚合诱导发射 "开启 "超低检测人体尿样中的消炎药氟芬那酸。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-05 Epub Date: 2024-10-11 DOI: 10.1016/j.saa.2024.125278

Subitha Adaikalapandi, T Daniel Thangadurai, S Sivakumar, D Nataraj, Alex Schechter, Nandakumar Kalarikkal, Sabu Thomas

{"title":"Aggregation induced emission \"Turn on\" ultra-low detection of anti-inflammatory drug flufenamic acid in human urine samples by carbon dots derived from bamboo stem waste.","authors":"Subitha Adaikalapandi, T Daniel Thangadurai, S Sivakumar, D Nataraj, Alex Schechter, Nandakumar Kalarikkal, Sabu Thomas","doi":"10.1016/j.saa.2024.125278","DOIUrl":"10.1016/j.saa.2024.125278","url":null,"abstract":"Carbon dot-based fluorescence sensors have attracted research interest for the selective determination of anti-inflammatory drugs in biological fluids and environments. The overdose and accumulation of anti-inflammatory drugs in tissues can cause chronic side effects including abdominal pain, and renal damage. Herein, we report a new fluorescent probe, bamboo stem waste-derived carbon dots (BS-CDs) for highly sensitive detection of Flufenamic acid (FA), a hazardous anti-inflammatory drug. The UV-vis absorption spectra of BS-CDs show a redshifted absorption peak at 283 nm upon the addition of FA suggesting strong binding interaction between BS-CDs and FA molecule. The BS-CDs showed a fluorescence enhancement (∼2-fold) detection for FA (400 μM) in the linear concentration range (0.40 → 0.65 μM) with a limit of detection (LoD; 17 nM) and binding constant (Ka = 1.33 × 10-3 M-1). The time-resolved fluorescence decay analysis showed that the average lifetime of BS-CDs has slightly changed (4.42 → 4.67 ns) by the interaction with FA through the aggregation-induced emission (AIE) process. The interference, pH, and effect of time results suggest that BS-CDs are highly selective probes for FA detection and do not show any interference involvement during FA detection. The confirmation of the structure and morphology changes of BS-CDs after interaction with FA was carried out by XRD, FESEM, HRTEM, FTIR, and Raman spectroscopy. The practicability of the BS-CDs probe was proved by the detection of FA in human urine samples with recovery of 103-109 %. This suggests that the proposed BS-CDs-based 'turn-on' sensor could be used to determine the FA in biological fluids.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"326 ","pages":"125278"},"PeriodicalIF":0.0,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142484683","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

Developing a switch "OFF-ON" fluorescent probe for detection of melamine based on doubly-protected red emissive copper nanoclusters mediated by Hg²⁺ ions. 基于 Hg2+ 离子介导的双重保护红色发射铜纳米团簇，开发用于检测三聚氰胺的开关 "OFF-ON "荧光探针。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-05 Epub Date: 2024-10-15 DOI: 10.1016/j.saa.2024.125286

Ramadan Ali, Abdullah Alattar, Abdullah S Albalawi, Alanoud Alkhamali, Osama A Hakami, Hamzah Hussain Alharthi, Mohammed S Alahmari, Abdullah H Alharbi, Omar Mohammed Aljohani, Yahya A Yahya Alzahrani, Turki M Albaqami, Mohamed M El-Wekil

{"title":"Developing a switch \"OFF-ON\" fluorescent probe for detection of melamine based on doubly-protected red emissive copper nanoclusters mediated by Hg2+ ions.","authors":"Ramadan Ali, Abdullah Alattar, Abdullah S Albalawi, Alanoud Alkhamali, Osama A Hakami, Hamzah Hussain Alharthi, Mohammed S Alahmari, Abdullah H Alharbi, Omar Mohammed Aljohani, Yahya A Yahya Alzahrani, Turki M Albaqami, Mohamed M El-Wekil","doi":"10.1016/j.saa.2024.125286","DOIUrl":"10.1016/j.saa.2024.125286","url":null,"abstract":"Melamine, often used as an adulterant in infants' formula due to its high protein content, can be harmful when ingested in large amounts, leading to the formation of cyanurate-melamine co-crystals in infants and potentially causing kidney damage. In this study, we introduce a fluorescent method for the selective and reliable detection of melamine in milk and infants' formula. The fluorescent probe comprises copper nanoclusters (Cu NCs) functionalized with thiosalicylic acid (TSA) and polyvinylpyrrolidone (PVP) as double-protecting ligands. Upon the addition of Hg2+, the fluorescence emission of TSA-PVP@Cu NCs is diminished due to static quenching. Subsequently, the fluorescence emission of the TSA-PVP@Cu NCs + Hg2+ probe is restored upon the introduction of melamine, facilitated by the coordination interaction between melamine and Hg2+ and the formation of a stable chelate between them. Under optimized conditions, the fluorescence emission was recorded initially for the TSA-PVP@Cu NCs + Hg2+ probe (F°) and after melamine addition (F). The (F/F°) ratio increased with rising melamine concentrations within the range of 0.025-65 µM. The detection limit, calculated using a signal-to-noise ratio of 3, was determined to be 8.0 nM. The TSA-PVP@Cu NCs + Hg2+ probe was successfully employed to detect melamine in milk and infants' formula, yielding acceptable recovery percentages and relative standard deviations. These results underscore the reliability and efficacy of the proposed probe for the fluorometric detection of melamine in real-world samples.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"326 ","pages":"125286"},"PeriodicalIF":0.0,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142484685","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

Monitoring of mercury ion in environmental media and biological systems using a red emissive fluorescent probe with a large Stokes shift. 利用具有大斯托克斯位移的红色发射型荧光探针监测环境介质和生物系统中的汞离子。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-05 Epub Date: 2024-10-12 DOI: 10.1016/j.saa.2024.125272

Juan Yin, Zejie Wu, Heng Li, Bianli Cao, Wanzhi Wang

引用次数: 0

Raman spectroscopic quantification of polyethylene particles in water using polydimethylsiloxane-coated nickel foam as a particle-capturing platform. 利用聚二甲基硅氧烷涂层泡沫镍作为颗粒捕获平台，对水中的聚乙烯颗粒进行拉曼光谱定量。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-05 Epub Date: 2024-10-10 DOI: 10.1016/j.saa.2024.125269

Sanghoon Cho, Sangjae Kim, Yunjung Kim, Hoeil Chung

{"title":"Raman spectroscopic quantification of polyethylene particles in water using polydimethylsiloxane-coated nickel foam as a particle-capturing platform.","authors":"Sanghoon Cho, Sangjae Kim, Yunjung Kim, Hoeil Chung","doi":"10.1016/j.saa.2024.125269","DOIUrl":"10.1016/j.saa.2024.125269","url":null,"abstract":"Nickel foam (NF) was evaluated as a medium for the capture of polyethylene (PE) particles in water. NF is a hydrophobic and porous material with a large surface area, making it a promising candidate for attracting PE particles. However, the particle-capturing efficiency using bare NF was only 69.5%. To increase capturing efficiency, a circular polydimethylsiloxane (PDMS)-coated NF (PDMS@NF, diameter: 6 mm) was employed to enhance the hydrophobicity. The capturing efficiency using the PDMS@NF was substantially increased to 97.6 % owing to the increase in hydrophobicity. To quantify the captured PE particles on/in the PDMS@NF using Raman spectroscopy, a wide area illumination (WAI) scheme providing 6 mm-diameter laser illumination was adopted to fully cover the PDMS@NF for representative spectroscopic sampling and accurate quantification. The intensity ratios of PE to PDMS peaks in the collected spectra clearly increased with the quantity of dispersed PE particles (0.1 ∼ 4.0 mg range, R2: 0.992) in the water samples, and the limit of detection was 0.08 mg. Moreover, the capturing efficiencies for polypropylene (PP), polystyrene (PS), and polyethylene terephthalate (PET) particles (1 mg of each) using the PDMS@NF were also superior, ranging from 96.4 to 98.2 %. Therefore, the proposed scheme incorporating the PDMS@NF as a particle-capturing and Raman measurement platform has potential as a method for on-line detection of microplastics in water.","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"326 ","pages":"125269"},"PeriodicalIF":0.0,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142484693","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

Sensitive detection of α-amylase based on host-guest inclusion system of γ-cyclodextrin and dansyl-derived diphenylalanine. 基于γ-环糊精和丹酰衍生二苯丙氨酸的主-客包合系统的α-淀粉酶灵敏检测。

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-02-05 Epub Date: 2024-10-16 DOI: 10.1016/j.saa.2024.125291

Yu Liu, Yutian Jiao, Longjun Xiong, Gongli Wei, Baocai Xu, Guiju Zhang, Ce Wang, Li Zhao

引用次数: 0