Spectroscopy Letters最新文献_第10页

Spectroscopic and computational approach to study the interacting mechanism of drug-adenine complex 用光谱和计算方法研究药物-腺嘌呤复合物的相互作用机制

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-10-20 DOI: 10.1080/00387010.2022.2131826

Chiging Sonia, T. Devi, T. Karlo

{"title":"Spectroscopic and computational approach to study the interacting mechanism of drug-adenine complex","authors":"Chiging Sonia, T. Devi, T. Karlo","doi":"10.1080/00387010.2022.2131826","DOIUrl":"https://doi.org/10.1080/00387010.2022.2131826","url":null,"abstract":"Abstract The biomolecular complex, Adenine and Rheumatoid Arthritis drug are characterized using vibrational spectroscopy and density functional theory. The spectral characterization of the biomolecule is undertaken by using Fourier transform infrared spectroscopy, Raman and surface-enhanced Raman spectroscopy techniques. The optimization and theoretical calculation of the molecules are performed using the density functional theory method. The frontier molecular orbital, molecular electrostatic potential, natural bond orbital parameters, thermodynamic properties, and first-order hyperpolarizability of the adenine monomer, hydroxychloroquine monomer, and their interacting state are calculated by Becke–Lee–Yang–Parr method with a basis set of 6-311G + (d, p). The Quantum Theory Atoms in Molecules study is performed for investigating the topological parameters, such as the density of electrons, the Laplacian of electron density, and the energy density. The vibrational assignment of the individual and interacting molecules is accomplished through the Vibrational Energy Distribution Analysis program. The theoretical and experimental values show good agreement with one another. The drug-likeliness behavior of the biomolecular complex is also studied. The molecular docking studies of the molecules are carried out against human synovial fluid sPLA2 to determine the best binding sites.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"579 - 606"},"PeriodicalIF":1.7,"publicationDate":"2022-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49243155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 3

Rapid determination of Panax notoginseng origin by terahertz spectroscopy combined with the machine learning method 太赫兹光谱与机器学习相结合快速测定三七药材

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-09-23 DOI: 10.1080/00387010.2022.2125017

Huo Zhang, Lanjuan Huang, Chuan-pei Xu, Zhi Li, Xianhua Yin, Tao Chen, Yuee Wang

{"title":"Rapid determination of Panax notoginseng origin by terahertz spectroscopy combined with the machine learning method","authors":"Huo Zhang, Lanjuan Huang, Chuan-pei Xu, Zhi Li, Xianhua Yin, Tao Chen, Yuee Wang","doi":"10.1080/00387010.2022.2125017","DOIUrl":"https://doi.org/10.1080/00387010.2022.2125017","url":null,"abstract":"Abstract Panax notoginseng is a valuable herb with geographical indication, and the quality and price of P. notoginseng from different origins are very different. Therefore, this paper proposes a rapid and accurate method for identifying the origins of P. notoginseng by collecting the roots of P. notoginseng. This paper improves the whale optimization algorithm in terms of global convergence and convergence speed, introduces the Levy flight strategy and reconstructed whale synergy factor A, and applies it to the parameter optimization of support vector machines, to obtain a high-performance classification model. The improved whale optimization algorithm model identifies the origin of P. notoginseng by discriminating their terahertz spectra. Compared with the commonly used genetic algorithm and the original whale optimization algorithm, improvement in the whale optimization algorithm was able to avoid falling into local optimum solutions more effectively while having a high convergence rate. Accordingly, the improved whale optimization algorithm optimized support vector machine model obtained an overall accuracy of 98.44%, which was significantly higher than the 95.31% overall accuracy of the genetic algorithm optimized support vector machine model and the 96.88% overall accuracy of the whale optimization algorithm optimized support vector machine model. It was concluded that terahertz spectroscopy together with machine learning would be a promising technique for identifying the origins of P. notoginseng.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"566 - 578"},"PeriodicalIF":1.7,"publicationDate":"2022-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43077007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Femtosecond excitation of two-photon absorption in ruby 红宝石中双光子吸收的飞秒激发

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-09-19 DOI: 10.1080/00387010.2022.2123000

W. Hardin, Jon. T. Mills, Joseph M. Stuart, Eian B. Sulfridge, Tyler A. Tanner, Thomas W. Jarvis

引用次数: 0

Raman spectroscopy as a novel technique for the identification of pathogens in a clinical microbiology laboratory 拉曼光谱是临床微生物实验室病原菌鉴定的一种新技术

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-09-14 DOI: 10.1080/00387010.2022.2120899

Gopika Ramesh, W. Paul, Vishal Valparambil Puthanveetil, Kavita Raja, Jyothi Embekkat Kaviyil

{"title":"Raman spectroscopy as a novel technique for the identification of pathogens in a clinical microbiology laboratory","authors":"Gopika Ramesh, W. Paul, Vishal Valparambil Puthanveetil, Kavita Raja, Jyothi Embekkat Kaviyil","doi":"10.1080/00387010.2022.2120899","DOIUrl":"https://doi.org/10.1080/00387010.2022.2120899","url":null,"abstract":"Abstract Raman spectroscopy is a vibrational spectroscopic technique with which the molecular fingerprint of a microorganism can be elucidated in 1 hr or less. In our study, the utility of this method as a rapid technique for the detection of different pathogens in a clinical microbiology laboratory was tested based on their unique spectra. The reference strains from American Type Culture Collection for frequently encountered pathogens such as Staphylococcus aureus, Escherichia coli, Acinetobacter baumannii, and Pseudomonas aeruginosa were used to capture the signature spectra of these pathogenic species using confocal Raman microscopy. Furthermore, a representative reference library was constructed using the spectra of these standard strains as well as the clinical isolates. The study revealed unique spectral outputs for each bacterial species studied. Importantly, the entire procedure could be performed in an hour. With the development of an extensive database, the spectra of unknown samples can be matched with those in the library, and thus, a new identification system can be developed.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"546 - 551"},"PeriodicalIF":1.7,"publicationDate":"2022-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58986439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Determination of metallic elements in foods for enteral nutrition of chronic renal patients by atomic absorption spectrometry after extraction induced by emulsion breaking 破乳剂提取后原子吸收光谱法测定慢性肾病人肠内营养食品中金属元素

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-09-09 DOI: 10.1080/00387010.2022.2119253

Maiara Maziero, C. Viana

{"title":"Determination of metallic elements in foods for enteral nutrition of chronic renal patients by atomic absorption spectrometry after extraction induced by emulsion breaking","authors":"Maiara Maziero, C. Viana","doi":"10.1080/00387010.2022.2119253","DOIUrl":"https://doi.org/10.1080/00387010.2022.2119253","url":null,"abstract":"Abstract This article describes the analysis of aluminum (Al), cadmium (Cd), copper (Cu), molybdenum (Mo), and lead (Pb) in foods for enteral nutrition of chronic renal patients by high-resolution continuum source graphite furnace atomic absorption spectrometry (HR-CS GFAAS) after extraction induced by emulsion breaking. The following wavelengths were used for the detection of analytes 309.2713 nm for Al, 228.8018 nm for Cd, 324.7540 nm for Cu, 313.2594 nm for Mo, and 217.0005 nm for Pb. The detection limits for the methods were 0.022 mg kg−1 for Al, 0.0003 mg kg−1 for Cd, 0.001 mg kg−1 for Cu, 0.009 mg kg−1 for Mo, and 0.002 mg kg−1 for Pb. The precision ranged from 7.3% to 7.8%, 5.1% to 6.3%, 2.5% to 3.8%, 2.8% to 3.4%, and 6.2% to 7.3% for Al, Cd, Cu, Mo, and Pb, respectively. The accuracy of the method was evaluated through recovery tests, which ranged from 92.2% for Cd to 107.2% for Al. Cadmium concentrations in analyzed samples are below the limit allowed by Brazilian legislation (0.01 mg kg−1). However, two samples presented Pb concentration (samples 4 and 5) above the allowed limit (0.01 mg kg−1). Furthermore, all samples analyzed in this work showed relatively considerable quantities of Al (0.72–1.66 mg kg−1), and the concentrations of Cu (samples 3 and 4) and Mo (samples 1 and 5) were obtained were higher than those presented by the manufacturers. The proposed methods for the quantitative determination of the analytes of interest by HR-CS GFAAS after extraction induced by emulsion breaking in foods for enteral nutrition of chronic renal patients proved to be simple, fast, and efficient.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"534 - 545"},"PeriodicalIF":1.7,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46759359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1

Design and demonstration of a portable and low-cost Raman spectrometer for rapid and low-cost estimation of marker molecules in plants 便携式低成本拉曼光谱仪的设计与演示，用于快速低成本估计植物中的标记分子

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-09-01 DOI: 10.1080/00387010.2022.2117200

Dilip Sing, Subhadip Banerjee, S. N. Jana, Ranajoy Mallik, Sudarshana Ghosh Dastidar, Kalyan Majumdar, A. Bandyopadhyay, Pallab Kanti Haldar, Nanaocha Sharma, P. Mukherjee, R. Bandyopadhyay

{"title":"Design and demonstration of a portable and low-cost Raman spectrometer for rapid and low-cost estimation of marker molecules in plants","authors":"Dilip Sing, Subhadip Banerjee, S. N. Jana, Ranajoy Mallik, Sudarshana Ghosh Dastidar, Kalyan Majumdar, A. Bandyopadhyay, Pallab Kanti Haldar, Nanaocha Sharma, P. Mukherjee, R. Bandyopadhyay","doi":"10.1080/00387010.2022.2117200","DOIUrl":"https://doi.org/10.1080/00387010.2022.2117200","url":null,"abstract":"Abstract Quality assessment of medicinal, aromatic plants and plant parts, and spices are to large extent based on estimation of active molecules. Such estimations require high cost, time consuming and laboratory bound methods like High Performance Liquid Chromatography. These methods can handle very few samples at a time and have no portability. Raman spectrometer has been demonstrated to be useful in rapid detection and estimation of biological molecules that demonstrate Raman shifts. Hence, a relatively low cost and portable Raman spectrometer was designed with the commercially available components. The compatible software for its use like the graphical user interface and the calibration program were developed. With this spectrometer the Raman shifts obtained with the standard compounds—benzene, chloroform and glacial acetic acid, were quite compatible with the available standard reports. Then, piperine was estimated in black pepper (Piper nigrum) seed extracts and the coefficient of determination (R 2) of 0.98 was obtained for the regression between the high performance liquidchromatography estimates and those based on the Raman spectrometer. The spectrometer can be used for other marker molecules in plants and their products by suitable modifications in the software.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"527 - 533"},"PeriodicalIF":1.7,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49245028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1

Comparison of benchtop near infrared and micro near infrared spectrometer for quality control of dried ginger and its different degrees of processed products 台式近红外和微型近红外光谱仪对生姜及其不同加工程度产品质量控制的比较

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-08-26 DOI: 10.1080/00387010.2022.2116457

Yifan Zhang, Y. Zhang, Fei Sun, Yue Sun, Shumei Wang, J. Meng

{"title":"Comparison of benchtop near infrared and micro near infrared spectrometer for quality control of dried ginger and its different degrees of processed products","authors":"Yifan Zhang, Y. Zhang, Fei Sun, Yue Sun, Shumei Wang, J. Meng","doi":"10.1080/00387010.2022.2116457","DOIUrl":"https://doi.org/10.1080/00387010.2022.2116457","url":null,"abstract":"Abstract Dried ginger (DG) is the dried rhizome of Zingiber offcinale Rosc. (Fam. Zingiberaceae), Ginger charcoal (GC) is the processed products of DG, due to the difficulty in controlling the processing degree, unqualified processed products (light carbonized ginger, LCG; heavy carbonized ginger, HCG) often appear, which can both affect clinical efficacy. To ensure the quality and safety of DG and its processed products, this paper mainly focused on the feasibility of rapidly determining the quality of DG and its processed products by benchtop-NIR spectrometer and Micro-NIR spectrometer. A total of 100 samples were scanned by benchtop-NIR spectrometer and Micro-NIR spectrometer respectively. The collected NIRS data were qualitatively and quantitatively analyzed by different models. The partial least squares discriminant models established based on the benchtop-NIR and Micro-NIR spectroscopy both have a discrimination rate of 100% for the prediction set. Three characteristic wavelength selection methods (CARS, VCPA-IRIV and VCPA-GA) were used to improve the performance of partial least squares regression model. The results showed that the benchtop-NIR model with the wavelength selected by the CARS algorithm performed best, and the Micro-NIR model performance of the characteristic wavelength selected by the VCPA-IRIV algorithm had a better prediction ability. The consistency evaluation of the prediction models showed that the two instruments had a very good coherence except for the zingerone model. Therefore, A micro-NIR spectrometer combined with an appropriate wavelength selection method can precisely distinguish DG, LCG, MCG and HCG from each other and accurately determine the five gingerol compounds in DG and its processed products.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"514 - 526"},"PeriodicalIF":1.7,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45559155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 2

Photophysical properties of levofloxacin and norfloxacin drugs and their fluorescence quenching mechanism with caffeine 左氧氟沙星和诺氟沙星药物的光物理性质及其与咖啡因的荧光猝灭机理

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-08-19 DOI: 10.1080/00387010.2022.2110596

Kinfe Woldegiorges, A. Belay, A. Kebede

引用次数: 1

A turn on fluorescent method for the detection of ferric ions based on the size effect of silver nanoclusters 基于银纳米团簇尺寸效应的铁离子开启荧光检测方法

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-07-24 DOI: 10.1080/00387010.2022.2101476

Yiming Gao, H. Cai, Jing Sun, J. Di

引用次数: 0

Fluorescence spectral detection of copper(II), mercury(II) and zinc(II) based on a multifunctional peptide-based sensor 基于多功能肽传感器的铜（II）、汞（II）和锌（II）的荧光光谱检测

IF 1.7 4区化学

Spectroscopy Letters Pub Date : 2022-07-21 DOI: 10.1080/00387010.2022.2101477

Lianshun Zhang, Shuaibing Yu, Lei Gao, Wei-Wei Meng, Chenfei Fu, Lianzhi Li

{"title":"Fluorescence spectral detection of copper(II), mercury(II) and zinc(II) based on a multifunctional peptide-based sensor","authors":"Lianshun Zhang, Shuaibing Yu, Lei Gao, Wei-Wei Meng, Chenfei Fu, Lianzhi Li","doi":"10.1080/00387010.2022.2101477","DOIUrl":"https://doi.org/10.1080/00387010.2022.2101477","url":null,"abstract":"Abstract A fluorescence peptide-based sensor (Dansyl-His-Thr-Glu-His-Trp-NH2, D-P5) was synthesized by Fmoc solid phase peptide synthesis, using dansyl group as the fluorophore. The sensor exhibited different fluorescence responses and sensitive detections for copper(II), mercury(II) and zinc(II) ions as a multifunctional sensor. The detailed investigation suggested that the limits of detection were 37.6 nmol⋅L−1, 37.8 nmol⋅L−1 and 59.4 nmol⋅L−1 for copper(II), mercury(II) and zinc(II) ions, respectively, and the highly sensitive sensor was not influenced by other species. The sensor exhibited a strong binding ability to copper(II), mercury(II) and zinc(II) ions with the binding constants of 3.23 × 105 L⋅mol−1, 6.37 × 105 L⋅mol−1 and 6.0 × 104 L⋅mol−1, respectively. The binding stoichiometries of the sensor to copper(II), mercury(II) and zinc(II) ions measured by Job's plot were all 1:1. Furthermore, The sensor has been successfully used for the detections of copper(II), mercury(II) and zinc(II) in actual water samples.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"55 1","pages":"488 - 499"},"PeriodicalIF":1.7,"publicationDate":"2022-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43334924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1