Spectroscopy Letters最新文献

{"title":"Effect of crystal structure on K shell binding energy of lead, mercury and tungsten using bremsstrahlung radiation","authors":"K. Niranjana, G. B. Hiremath, N. H. Ayachit, N. M. Badiger","doi":"10.1080/00387010.2023.2252882","DOIUrl":"https://doi.org/10.1080/00387010.2023.2252882","url":null,"abstract":"Abstract The K shell binding energies of lead, mercury, and tungsten in their pure elemental form and in some of their compounds have been measured for the first time by adopting a novel method. The method involves a weak beta source, an external bremsstrahlung converter, element and compound targets, and a high-resolution, high-purity germanium detector coupled to 16K multichannel analyzer. Continuous external bremsstrahlung photons produced by the interaction of beta particles from a 90Sr-90Y radioactive source with an iron foil are allowed to pass through the elemental and compound targets of lead, mercury, and tungsten. The spectrum of transmitted external bremsstrahlung photons is measured with a high-resolution high purity germanium detector spectrometer. The transmitted spectrum shows a sudden drop in intensity at K shell binding energy of the target. Such a sudden drop, which is due to the onset of the K shell photoelectric effect, has been used to determine the K shell binding energies. It has been investigated that the shifts in the K shell binding energies due to chemical environment of lead, mercury, and tungsten atoms is attributed to crystal structure.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"425 - 433"},"PeriodicalIF":1.7,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47101188","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}

{"title":"A correction method for mitigating inter-instrumental absorbance drift in grating-based near-infrared spectrometers","authors":"Zhixiang Zhang, Guimin Cai, Hubin Liu, Tian-cheng Huang, Zhiyue Feng, Longlian Zhao, Junhui Li","doi":"10.1080/00387010.2023.2247060","DOIUrl":"https://doi.org/10.1080/00387010.2023.2247060","url":null,"abstract":"Abstract In near-infrared spectroscopy analysis, the accuracy of instrument wavelength and breadth is crucial as it forms the foundation for transferring different instrument models. Wavelength and absorbance drift in grating-based scanning instruments result from differences in the grating, detector, and wavelength scanning system. Spectral wavelength drift can be corrected using materials such as polyethylene and polystyrene, which have absorption peaks in the near-infrared region. To reduce absorbance drift in spectra at different wavelength points, this article proposes a point-by-point linear correction method for near-infrared spectra using a small number of typical agricultural product samples. The method constructs a linear relationship model for the absorbance of each wavelength point between the main instrument and slave instruments. The study used seven S450 grating-based diffuse reflection near-infrared spectroscopy instruments, one serving as the main instrument and the remaining six as slave instruments. The point-by-point linear correction method was used to correct wheat spectra collected by the slave instruments, and a crude protein content model for wheat was established for prediction. The results showed that the method reduces spectral differences between different instruments, improves spectral consistency, and reduces prediction errors, achieving better model sharing between instruments. After correcting, the average normalized variation coefficient of wheat spectra decreased by 95.12%, from 7.78% to 0.38%, and the average standard deviation of the predicted results decreased by 78.18%, from 0.5321 to 0.1161. The correction effect of the method combined with traditional pre-processing methods was better than using pre-processing methods alone. Overall, the point-by-point correction method based on a small number of typical agricultural product samples has a significant effect on improving the accuracy of near-infrared spectroscopy analysis.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"416 - 424"},"PeriodicalIF":1.7,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49155971","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}

{"title":"Ellipsometric studies of nickel oxide thin films synthesized via spray pyrolysis at varied substrate temperatures for optoelectronic applications","authors":"A. Bounegab, M. Boulesbaa","doi":"10.1080/00387010.2023.2241538","DOIUrl":"https://doi.org/10.1080/00387010.2023.2241538","url":null,"abstract":"Abstract The impacts of the substrate temperature on diverse microstructural, morphological, and optical features of the nickel oxide films deposited via spray pyrolysis were examined. The X-ray diffraction patterns revealed a dominant peak with (1 1 1) favored orientation for all the deposited samples. As the temperature went up from 350 to 450 °C, the indirect and direct band gap energies increased between 2.65 and 2.77 eV and from 3.80 to 3.89 eV, respectively. The thickness and the optical constants of the nickel oxide were estimated by fitting the measured Psi and Delta parameters by adopting a suitable optical model based on B-splines in the wavelength range of 380–900 nm. We obtained that the refractive index significantly decreased from 1.717 to 1.59. But, the extinction coefficient substantially augmented from 0.383 to 0.515. Furthermore, the values of the average oscillator and the dispersion energies were estimated by utilizing the Wemple-DiDomento model. At last, there was a correlation between the different sizes of the crystallite and the optical parameters of the nickel oxide thin films. The optical band gap increased while the refractive index and Urbach energy reduced with a rise in crystallite size.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"398 - 415"},"PeriodicalIF":1.7,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41663959","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}

{"title":"Vibrational spectral and electronic properties, Topology studies and biological assay of a potent Anticonvulsant agent: Divalproex Sodium","authors":"B. Amul, S. Sakthivel, R. Rajesh, S. Kadaikunnan, Ghulam Abbas, S. Muthu","doi":"10.1080/00387010.2023.2234022","DOIUrl":"https://doi.org/10.1080/00387010.2023.2234022","url":null,"abstract":"Abstract In this research work, Density Functional Theory based computational analysis on the molecular structure of Divalproex Sodium was carried out in the gas phase. Comprehensive analysis of vibrational spectra, Proton and Carbon Nuclear Magnetic Resonance, and electronic absorption spectrum have been carried out and the findings were compared to those obtained using computational techniques. The electronic transport properties were studied by the Ultraviolet-Visible spectrum obtained in distinct solvents by Time Dependent-Density Functional Theory method. Also, inter and intra-molecular interactions and charge transfer activity within the system were studied by Natural Bond Orbital and Frontier Molecular Orbital analyses. For the Non-Linear Optical profile of the compound, hyperpolarizability calculations were performed. The chemical reactivity of the investigated substance has also been disclosed by reactivity descriptors. The biological assessment through drug-likeness characteristics and molecular docking studies was performed to find the compound as anticonvulsant drugs. Highlights Optimized geometrical parameters were computed Vibrational, Electronic, and NMR spectra have been analyzed. Stability and chemical reactivity were studied. Inter/intramolecular interactions have been observed. Pharmacological activities were reported.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"378 - 397"},"PeriodicalIF":1.7,"publicationDate":"2023-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49066008","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}

{"title":"Multi-analytical techniques for characterization of ancient Egyptian pottery objects from Cairo University excavations at Saqqara","authors":"Hamdy Mohamed Mohamed, Sherif Omar","doi":"10.1080/00387010.2023.2229904","DOIUrl":"https://doi.org/10.1080/00387010.2023.2229904","url":null,"abstract":"Abstract Archaeological pottery shows various forms of deterioration and degradation. This research aims to determine the chemical composition and diagnose the damage manifestations of three pottery vessels from the archaeological site of Saqqara. The AutoCAD, digital microscope, X-ray diffraction, polarized microscope, portable X-ray fluorescence, and scanning electron microscopy are utilized to understand the preservation status of pottery vessels. According to the investigation’s findings, the chosen vessels had cracks, accumulated dirt, missing parts, peeling of the slip layer, and black deposits. The X-ray diffraction analysis showed that Albite, Anorthite, Wollastonite, Quartz, Calcite, and Hematite are the primary constituents of the vessels. However, the polarized microscope showed the plagioclase feldspar, indicating that the Nile clay is the source of the raw clay and that the temperature rose above 800 °C. Portable X-ray fluorescence and scanning electron microscopy revealed different concentrations of Si, Fe, and Ca, which are the main pottery components. In addition to the presence of high concentrations of chloride salts. There is no doubt that this will help to preserve the archaeological pottery in future studies.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"364 - 377"},"PeriodicalIF":1.7,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48418628","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}

{"title":"Determination of the superior quality properties of randomly selected chestnut honey samples from the Sinop region","authors":"C. Avşar, Hakan Aslan, T. Yumak, A. Tabak, Nuray Türk Deniz","doi":"10.1080/00387010.2023.2221328","DOIUrl":"https://doi.org/10.1080/00387010.2023.2221328","url":null,"abstract":"Abstract In this study, a total of 43 chestnut honey samples were randomly selected and collected from the Erfelek, Ayancık, and Türkeli districts of Sinop. The pollen content of all honey samples was determined, revealing that chestnut pollen accounted for over 90% in most cases. The chestnut honey from the Sinop region is considered of high quality compared to other chestnut honeys, primarily due to its low HMF (Hydroxymethylfurfural) levels, low moisture content, high proline content, and significant pollen content. The antibacterial activities of these honey samples were assessed using the agar well diffusion method, Minimal Inhibitory Concentrations (MIC), and Minimal Bactericidal Concentrations (MBC) methods. It is worth mentioning that certain samples exhibited significant activity against Staphylococcus aureus, with inhibition zones ranging from 15 to 20 mm, which is comparable to standard antibiotics. The antioxidant activities of all honey samples were evaluated using a 1,1-Diphenyl-2-picrylhydrazine assay. The results obtained indicate that the chestnut honey produced from the chestnut forests in the Sinop province meets the criteria outlined in the Turkish Food Codex Honey Communiqué. The high proline content exceeding 1000 mg/kg and very low hydroxymethyl furfural values below 1 mg/kg observed in certain chestnut honey samples contribute to their high quality and safety. Additionally, the average pH of 4.81 and free acidity values below 50 meq/kg recorded for the analyzed honeys further reinforce these findings.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"353 - 363"},"PeriodicalIF":1.7,"publicationDate":"2023-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46627264","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}

{"title":"Element concentrations of large rainbow trout (Oncorhynchus mykiss) in the Black Sea: selenium-mercury balance and the risk assessments for consumer health","authors":"Dilara Kaya Öztürk","doi":"10.1080/00387010.2023.2221327","DOIUrl":"https://doi.org/10.1080/00387010.2023.2221327","url":null,"abstract":"Abstract This research determined the element values, selenium, and mercury balance of the large rainbow trout (Oncorhynchus mykiss) cultured in the Black Sea and the possible health risk for the consumer. By the end of the investigation, the concentration of components in these cultivated large rainbow trout in the Black Sea met the requirements specified by national and international legislation. According to analyses of the hazard risk associated with consuming, it has been determined that independent of nutritional quality, large rainbow trout produced on Turkey’s Black Sea coast offers no risk to human consumption regarding element values and may be ingested safely. HIGHLIGHTS Health risks associated with the consumption of large rainbow trout in the Black Sea were assessed. Particularly Se had a protective effect against the effects of Hg on human health. EDI, THQ, and CRmm values did not pose a risk to human health. Biomagnification factors were low except Hg.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"343 - 352"},"PeriodicalIF":1.7,"publicationDate":"2023-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46434748","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}

{"title":"Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents","authors":"P. Sangeetha, Naiyf S. Alharbi, A. Kazachenko, S. Muthu, R. Rajesh","doi":"10.1080/00387010.2023.2210208","DOIUrl":"https://doi.org/10.1080/00387010.2023.2210208","url":null,"abstract":"Abstract The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density functional theory. Employing the distribution of potential energy, extensive analysis of vibrational spectrum assignments has been performed. Natural bond orbital was used to study the interactions between the donor and acceptor. The molecular electrostatic potential is used to quantify the visual bio-active portions of the molecule. The computed highest occupied molecular orbital and lowest unoccupied molecular orbital values for different solvents indicates the electron stimulation features. Elucidation of localized orbital locator, electron localization function, reduced density gradient, electron-hole distribution analysis, and drug-likeness are also executed. As revealed by molecular docking research, substituents that target amino acids have antiviral action. Graphical Abstract Highlights *Detailed study on structural properties of the title compound is carried out. *Comprehensive spectral analyses, such as FT-IR and FT-Raman, were reported. *HOMO, LUMO energy gap and the molecular electrostatic potential distribution were calculated. NBO and Reduced density Gradient analysis of the title molecule were studied. Biological activity was revealed by molecular docking study.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"323 - 342"},"PeriodicalIF":1.7,"publicationDate":"2023-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41611586","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}

{"title":"Spectral characteristics analysis of typical ground objects in Poyang Lake wetland based on “Zhuhai-1” hyperspectral data","authors":"Qianyun Feng, Runyuan Kuang, Aoxin Xia, Feiyan Jiang, Meng Zhou","doi":"10.1080/00387010.2023.2208655","DOIUrl":"https://doi.org/10.1080/00387010.2023.2208655","url":null,"abstract":"Abstract Hyperspectral image data provides new ideas and methods for the fine classification of wetland. Research on wetland spectral characteristics lays the foundation for wetland classification and improves classification accuracy. Based on “Zhuhai-1” hyperspectral image data, combined with the Pure Pixel Index (PPI), this paper extracted the average spectral curves of 11 typical ground objects in Poyang Lake wetland. Two mathematical transformation methods, namely, the continuum removal and the first derivative, were used to analyze the spectral characteristics of the ground objects before and after transformation, in combination with spectral characteristic parameters. The method of combining the mean distance of ground objects with the range of data error was used to select characteristic wavelengths before and after spectral transformation. Finally, the Mahalanobis distance method was used to verify the recognition effect. The results demonstrate that: (1) Spectral transformation can effectively amplify the differences between ground objects. The continuum removal led to an increase in the characteristic bands of four types of vegetation and the emergence of characteristic bands of four types of other ground objects. The first derivative method extended the characteristic bands of four vegetation from red-edge to near-infrared. (2) The method of combining the mean distance and the data error range can effectively screened out the spectral characteristic bands of typical ground objects in Poyang Lake wetland, resulting in hyperspectral dimensionality reduction. (3) The Mahalanobis distance method validates the recognition effect of the characteristic bands. In the screened characteristic bands, the Mahalanobis distance between different ground objects is larger than that between the same ground object, except between shoaly land and road. This study offers valuable insights into spectral recognition and classification of freshwater lake wetlands, and also demonstrates the potential of “Zhuhai-1” hyperspectral image data in wetland research.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"293 - 308"},"PeriodicalIF":1.7,"publicationDate":"2023-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48999625","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}

{"title":"Optimizing strategies of Raman spectra model combining pre-processing and classification for diagnosis of lung cancer","authors":"Z. Wang, Huaizhou Jin, Shangzhong Jin, Li Jiang, Tingting Dou","doi":"10.1080/00387010.2023.2209154","DOIUrl":"https://doi.org/10.1080/00387010.2023.2209154","url":null,"abstract":"Abstract The analysis of biological sample data based on Raman spectroscopy involves applying the relevant chemometrics pre-processing and creating the statistical model. In this work, genetic algorithms and pipelines were used to study the steps and sequences of the pre-processing for human blood serum Raman spectra form 76 healthy individuals and 84 lung cancer patients for different data analysis models. The models used in this study include support vector machine (linear kernel and nonlinear kernel), multilayer perceptron, and partial least squares discriminant analysis. The results show that the steps and sequence of pre-processing are not immutable for different models. These optimized pipelines are evaluated by execution time and optimization results. The conclusions are that genetic algorithms can optimize the pipeline of pre-processing strategies and classification models to improve data analysis accuracy, and support vector machine models are more suitable for the classification of our lung cancer serum data.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"309 - 322"},"PeriodicalIF":1.7,"publicationDate":"2023-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48698304","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}