Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

Spectroscopic Measurements of Physiological Elements in Microdialysis Samples from Rat Brain,Flowering Plum Fruit and Pea

IntroductionMicrodialysisisanimportantbioanalyticalsamplingtechnique,whichinvolvestheimplantationofasmallprobeofsemipermeablemembraneintothesubjecttobestudiedl.Themethodisminimallyinvasiveandverysuitableforstudyingparameterssuchasphysiologicalelement...

Valence Bond Study of Dissociation Behavior and Spectroscopic Constants for the Ground States of LiF and NaF

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Raman Spectroscopic Study of Silicon Nanopowders

Vibrational properties of silicon nanopowders are discussed with reference to Raman spectroscopic measurements. The powders were produced in a low pressure rf plasma from the cluster induced agglomeration of positive ions formed during the dissociation of silane. Influence of thermal treatment and the crystallization phenomena of the powder were studied. Raman spectroscopic measurements reveal size quantization effects for the particles as well as the existence of partially ordered regions in the apparently amorphous primary particles. The crystalline and amorphous volume fraction in the material were calculated from the relative spectraI intensities. The results obtained in these experiments are consistent with the observations from recent high resolution transmission electron microscopy studies of these

Interaction of repaglinide with bovine serum albumin:Spectroscopic and molecular docking approaches

Repaglinide (RPG) regulates the amount of glucose by stimulating the pancreas to release insulin in the blood. In view of its biological importance, we have examined the interaction between RPG and a model protein, bovine serum albumin (BSA) employing various spectroscopic, electrochemical and molecular docking methods. Fluorescence spectra of BSA were recorded in the presence and absence of RPG in phosphate buffer of pH 7.4. Fluorescence intensity of BSA was decreased upon the addition of increased concentrations of RPG, indicating the interaction between RPG and BSA. Stern-Volmer quenching analysis results revealed that RPG quenched the intensity of BSA through dynamic quenching mechanism. This was further confirmed from the time-resolved fluorescence measurements. The binding constant as calculated from the spectroscopic and voltammetric results was observed to be in the order of 104M-1 at 298 K, suggesting the moderate binding affinity between RPG and BSA. Competitive experimental results revealed that the primary binding site for RPG on BSA was site II. Absorption and circular dichroism studies indicated the changes in the secondary structure of BSA upon its interaction with RPG. Molecular simulation studies pointed out that RPG was bound to BSA in the hydrophobic pocket of site II.

An integrated spectroscopic strategy to trace the geographical origins of emblic medicines: Application for the quality assessment of natural medicines

Emblic medicine is a popular natural source in the world due to its outstanding healthcare and therapeutic functions.Our preliminary results indicated that the quality of emblic medicines might have an apparent regional variation.A rapid and effective geographical traceability system has not been designed yet.To trace the geographical origins so that their quality can be controlled,an integrated spectroscopic strategy including spectral pretreatment,outlier diagnosis,feature selection,data fusion,and machine learning algorithm was proposed.A featured data matrix(245
220)was successfully generated,and a carefully adjusted RF machine learning algorithm was utilized to develop the geographical traceability model.The results demonstrate that the proposed strategy is effective and can be generalized.Sensitivity(SEN),specificity(SPE)and accuracy(ACC)of 97.65%,99.85%and 97.63%for the calibrated set,as well as 100.00%predictive efficiency,were obtained using this spectroscopic analysis strategy.Our study has created an integrated analysis process for multiple spectral data,which can achieve a rapid,nondestructive and green quality detection for emblic medicines originating from seventeen geographical origins.

Fourier Transform Infrared Spectroscopic Characterization of Kaolinite from Assam and Meghalaya, Northeastern India

This study demonstrates the Fourier transform infrared (FTIR) spectroscopic characterization of natural kaolinite from north-eastern India. The compositional and structural studies were carried out at room temperature by using X-ray fluorescence (XRF), electron microprobe (EPMA) analyses and Fourier transform infrared (FTIR) spectroscopic techniques. The main peaks in the infrared spectra reflected Al-OH, Al-O and Si-O functional groups in the high frequency stretching and low frequency bending modes. Few peaks of infrared spectra inferred to the interference peaks for quartz as associated minerals. The present study demonstrates usefulness of the spectroscopic techniques in determining quality and crystalline nature of kaolinite from the Assam and Meghalaya, northeastern India.

In-depth investigation on physicochemical and thermal properties of magnesium(Ⅱ) gluconate using spectroscopic and thermoanalytical techniques

Magnesium gluconate is a classical organometallic pharmaceutical compound used for the prevention and treatment of hypomagnesemia as a source of magnesium ion. The present research described the in-depth study on solid state properties viz. physicochemical and thermal properties of magnesium gluconate using sophisticated analytical techniques like Powder X-ray diffraction(PXRD), particle size analysis(PSA),Fourier transform infrared(FT-IR) spectrometry, ultraviolet–visible(UV–Vis) spectroscopy, thermogravimetric analysis(TGA)/differential thermogravimetric analysis(DTG), and differential scanning calorimetry(DSC).Magnesium gluconate was found to be crystalline in nature along with the crystallite size ranging from 14.10 to47.35 nm. The particle size distribution was at d(0.1)=6.552 μm, d(0.5)=38.299 μm, d(0.9)=173.712 μm and D(4,3)=67.122 μm along with the specific surface area of 0.372 m^2/g. The wavelength for the maximum absorbance was at 198.0 nm. Magnesium gluconate exhibited 88.51% weight loss with three stages of thermal degradation process up to 895.18 °C from room temperature. The TGA/DTG thermograms of the analyte indicated that magnesium gluconate was thermally stable up to around 165 °C. Consequently, the melting temperature of magnesium gluconate was found to be 169.90 °C along with the enthalpy of fusion of 308.7 J/g.Thus, the authors conclude that the achieved results from this study are very useful in pharmaceutical and nutraceutical industries for the identification, characterization and qualitative analysis of magnesium gluconate for preformulation studies and also for developing magnesium gluconate based novel formulation.

Fourier Transform Infrared Spectroscopic Studies in Flotation

Fourier transform infrared (FTIR) spectroscopy has been extensively employed In flotation research. The work done by the author and co-workers has been reported. A comparison has been made among the different FTIR specfroscopic techniques, e.g. , transmission FTIR spectroscopy, diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy, and attenuated total reflectance (ATR) FTIR spectroscopy. FTIR spectroscopy has been used to study the mechanism of interaction between the collector and the surfaces of different minerals, the mechanism of action of the depressant in improving the selectivity of flotation, and the mechanism of adsorption of the polymeric modifying reagent on mineral surfaces. The interaction between particles in mineral suspension has also been studied by FTIR spectroscopy.

Raman and Infrared Spectroscopic Investigation of Some Hydrous LnTPPTS Complexes(Ln=La,Sm)

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Spectroscopic and macroscopic studies of the adsorption of arsenate and phosphate on polynuclear aluminum organomineral precipitates

Aluminum organic coprecipitates play important roles in the transport of oxyanions in soil environment.A new polynuclear aluminum organomineral precipitate(Al13-oxalate precipitate) was prepared to investigate the adsorption behavior of arsenate and phosphate on noncrystalline aluminum precipitates.Important thermodynamic parameters for adsorption reaction were evaluated using macroscopic adsorption data and equations.The result showed that,the adsorption reaction basically is a diffusion process.FTIR spectroscopic studies have provided evidence for the formation of two different types of complexes in substrate,protonated bidentate and deprotonated bidentate complexes at pH 4 and pH≥6,respectively.The classic competitive adsorption and XPS studies both indicated that phosphate has stronger chemical interaction with substrate than arsenate.The findings of XPS studies revealed that the precipitate substrate can act as Lewis acid when adsorbing oxyanions.

Equidistant combination wavelength screening and step-by-step phase-out method for the near-infrared spectroscopic analysis of serum urea nitrogen

We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability.A multiparameter optimization platform with Norris derivative filter-partial least squares(Norris-PLS)was developed to select the most suitable mode(d=2,s=33,g=15).Using equidistant combination PLS(EC-PLS)with four parameters(initial wavelength I,number of wavelengths N,number of wavelength gaps G and latent variables LV),we performed wavelength screening after eliminating high-absorption wavebands.The optimal EC-PLS parameters were I=1228 nm,N=26,G=16 and LV=12.The root-mean square error(SEP),correlation coefficient(R_(p))for prediction and ratio of performance-to-deviation(RPD)for validation were 1.03 mmol L^(-1),0.992 and 7.6,respectively.We proposed the wavelength step-by-step phase-out PLS(WSP-PLS)to remove redun-dant wavelengths in the top 100 EC-PLS models with improved prediction performance.The combination of 19 wavelengths was identifed as the optimal model for SUN.The SEP,Rp and RPD in validation were 1.01 mmol L^(-1),0.992 and 7.7,respectively.The prediction effect and wavelength complexity were better than those of EC-PIS.Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis ofSUN.WSP-PLS is a secondary optimization method that can further optimize any wavelength moc odel obtained through other continuous or discrete strategies to establish a simple and better model.

A star-based method for precise wavelength calibration of the Chinese Space Station Telescope(CSST) slitless spectroscopic survey

The Chinese Space Station Telescope(CSST)spectroscopic survey aims to deliver high-quality low-resolution(R>200)slitless spectra for hundreds of millions of targets down to a limiting magnitude of about 21 mag,distributed within a large survey area(17500 deg2)and covering a wide wavelength range(255-1000 nm by three bands GU,GV,and GI).As slitless spectroscopy precludes the usage of wavelength calibration lamps,wavelength calibration is one of the most challenging issues in the reduction of slitless spectra,yet it plays a key role in measuring precise radial velocities of stars and redshifts of galaxies.In this work,we propose a star-based method that can monitor and correct for possible errors in the CSST wavelength calibration using normal scientific observations,taking advantage of the facts that(ⅰ)there are about ten million stars with reliable radial velocities now available thanks to spectroscopic surveys like LAMOST,(ⅱ)the large field of view of CSST enables efficient observations of such stars in a short period of time,and(ⅲ)radial velocities of such stars can be reliably measured using only a narrow segment of CSST spectra.We demonstrate that it is possible to achieve a wavelength calibration precision of a few km s^(-1) for the GU band,and about 10 to 20 kms^(-1) for the GV and GI bands,with only a few hundred velocity standard stars.Implementations of the method to other surveys are also discussed.

Scanning Tunneling Microscopic and Scanning Tunneling Spectroscopic Studies of Nanocrystalline CdSe Thin Film

Nanocrystalline CdSe thin film prepared by chemical solution deposition was imaged in air with a scaninng tunneling microscope(STM). Scanning tunneling current spectroscopy(STS) was taken at a fixed tip - Sample separation. Tunneling currnt(i) - voltage(v) curve and differential conductance spectrum show an n-type schottky rectifying behaviour and yteld a direct measure of band gap energy. An increase of bandgap energy (1.8 - 2.1eV) was measured indicating energy quantization of this particular thin film.

Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study

This work is a contribution of theoretical chemistry to the classification of some non-steroidal anti-inflammatory drugs (NSAIDs). Indeed, research on the efficacy of NSAIDs has shown that no NSAID is recognized as the most efficient anti-inflammatory drug. We have made a theoretical study of diclofenac, bromfenac and amfenac, in order to compare their efficacy from some physicochemical properties. To do this, we used the DFT and TD-DTF methods at the B3LYP/6-311+G(d, p) level theory. The lipophilicity study shows that diclofenac and bromfenac are very lipophilic. Acidity study shows that diclofenac is more acid than bromfenac and amfenac. The results from molecular orbital and the TD-DFT calculations reveal that for the three NSAIDs, the lowest energy transition is due to the excitation from HOMO to LUMO. The absorption energy corresponding to H→L transition is comparable with the energy gap value. Our findings have shown that bromfenac is more reactive than amfenac, which is more reactive than diclofenac.

Closed/Open-Cell Photoacoustic Imaging for Spectroscopic Measurements

Photoacoustic imaging using a closed photoacoustic cell and an open photoacoustic cell with gas- microphone detection scheme was described. R/G/B LED light sources were used for the closed photoacoustic (PA) cell configuration. The colored specimen enclosed in a PA cell was imaged with R/G/B color light sources, and an image restored from the inverted PA images was compared with the original image. For open cell configuration, an open PA cell using a spheroidal acoustic resonator was applied to measure the amount of large-sized colored specimens. A calibration curve for a food red dye was obtained that apparently showed the ability of the present scheme to measure as a spectroscopic measurement tool.

Preparation and Spectroscopic of Vanadyl（Ⅱ） Vitamin D3 Amino Acid Mixed Complexes as Insulin Mimetic Drug

A new six intraperitoneal injection insulin-mimetic vanadyl(Ⅱ) compounds [(VD3^-1)(VO^+2)(AAn^-1)](where(n=1~6);AA1=isoleucine, AA2=threonine, AA3=proline, AA4=phenylalanine, AA5=lysine and AA6=glutamine) were synthesized by the chemical reactions between vitamin D3(VD3), VOSO4 and amino acids(AAn) with equal molar ratio 1∶1∶1 in neutralized media. The structures of these complexes were elucidated by spectroscopic methods like, infrared and solid reflectance spectroscopes. Magnetic moments and electronic spectra reveal square pyramid geometrical structure of the complexes. The infrared spectra assignments of these complexes revealed that the chelation towards vanadyl(Ⅳ) ions existed via deprotonation of the hydroxyl group of VD3 drug ligand and so amino acids act as bidentate ligand via N-amino and O-carboxylate groups. The anti-diabetic efficiency of these complexes were evaluated against streptozotocin induced diabetic male albino rats.

Spectroscopic Characterization of Mo-Co-S and Mo-Fe-S Complexes-derived Catalysts for Desulfurization and Denitrification

The characteristic studies, by means of LR, UV-Vis and XPS spectroscopies, of the preparation process of Mo-Co-S and Mo-Fe-S catalysts for HDS and HDN, derived from (NH4)2MoS4-CoCl2 and (NH4)2MoS4-FeCl2 complexes supported on γ-Al2O3, respectively, indicate that the catalytically essential moiety on the surface of the catalysts is dominantly some sulfido-bimetallic species with such a structural unit (M’ =Co or Fe), and both Co and Fe, served as promoters, can donate electrons to Mo probably via bridging-S. The nature of active-sites and the mechanism of promotion are discussed according to the results.

SPECTROSCOPIC STUDIES OF SEVERAL MESO-SUBSTITUTED ZINC TETRABENZOPORPHYRINS

The electronic spectroscopic properties of severalmeso-substituted zinc tetrabenzoporphyrins(ZnTBP,ZnTMTBP,ZnTPTBP,ZnTTTBP and ZnTNTBP)have been investigated intoluene.The lifetimes determined showed that the fluorescenceof these compounds decay with good double exponentials.

SPECTROSCOPIC PROPERTIES OF THE PHYCOBILINS AND THEIR DERIVATIVES

The UV-VIS spectroscopic studies of phycoerythrobilin dimethyl ester,phycocyanobilin dimethyl ester and their derivatives indicate that shortening of theconjugative systems induces hypsochromic shifts in wavelength and increases in molarextinction coefficients in visible part;both zinc ion coordination and acetic acidtreatment induce bathochromic effects for the phycobilins and their derivatives.