A Terahertz Spectral Database Based on Browser/Server TechniqueSCIEI北大核心CSCD

With the solution of key scientific and technical problems and development of instrumentation, the application of terahertz technology in various fields has been paid more and more attention. Owing to the unique characteristic advantages, terahertz technology has been showing a broad future in the fields of fast, non-damaging detections, as well as many other fields. Terahertz technology combined with other complementary methods can be used to cope with many difficult practical problems which could not be solved before. One of the critical points for further development of practical terahertz detection methods depends on a good and reliable terahertz spectral database. We developed a BS (browser/server) -based terahertz spectral database recently. We designed the main structure and main functions to fulfill practical requirements. The terahertz spectral database now includes more than 240 items, and the spectral information was collected based on three sources: (1) collection and citation from some other abroad terahertz spectral databases; (2) collected from published literatures; and (3) spectral data measured in our laboratory. The present paper introduced the basic structure and fundament functions of the terahertz spectral database developed in our laboratory. One of the key functions of this THz database is calculation of optical parameters. Some optical parameters including absorption coefficient, refractive index, etc. can be calculated based on the input THz time domain spectra. The other main functions and searching methods of the browser/server-based terahertz spectral database have been discussed. The database search system can provide users convenient functions including user registration, inquiry, displaying spectral figures and molecular structures, spectral matching, etc. The THz database system provides an on-line searching function for registered users. Registered users can compare the input THz spectrum with the spectra of database, according to the obtained correlation coefficient one can perform the searching task very fast and conveniently. Our terahertz spectral database can be accessed at http://www.teralibrary.com. The proposed terahertz spectral database is based on spectral information so far, and will be improved in the future. We hope this terahertz spectral database can provide users powerful, convenient, and high efficient functions, and could promote the broader applications of terahertz technology.     

Analysis of longitudinal multispin orders in strongly coupled spin systems

Longitudinal multispin orders provide an effective way for measurement of scalar couplings and also to probe molecular interactions and dynamics. Analysis of longitudinal orders has been made in strongly coupled AB and ABX spin systems to determine the dependence of strong coupling parameter on these orders. Experimental and simulated spectra of various longitudinal orders are illustrated for these spin systems. This general procedure can be extended to broad range of spin systems to understand the influence of strong coupling on longitudinal orders.     

Spectral estimation of the Lévy density in partially observed affine models

The problem of estimating the Lévy density of a partially observed multidimensional affine process from low-frequency and mixed-frequency data is considered. The estimation methodology is based on the log-affine representation of the conditional characteristic function of an affine process and local linear smoothing in time. We derive almost sure uniform rates of convergence for the estimated Lévy density both in mixed-frequency and low-frequency setups and prove that these rates are optimal in the minimax sense. Finally, the performance of the estimation algorithms is illustrated in the case of the Bates stochastic volatility model.     

The formation of a neutral manganese(III) complex containing a tetradentate Schiff base and a ketone – synthesis and characterization

2-Benzoylphenolato-(2,2′-((2,2-dimethylpropane-1,3-diyl)bis((nitrilo)(phenylmethylidyne)))-diphenolato-manganese(III) methanol solvate, [Mn(C₃₁H₂₈N₂O₂)(C₁₃H₉O₂)]·CH₃OH (1), was synthesized and characterized by FTIR, UV–vis, TG-FTIR, TG/DSC, molar conductivity, magnetic moment measurement, and quantum chemical calculations. During the synthesis, partial hydrolysis of ligand is observed. The compound was obtained as amorphous, dark-brown powder. The effects of organic solvents of various polarities on the UV–vis spectra of ligands and complex were investigated. In addition, the IR and UV–vis spectra were also calculated and compared with the experimental data. A single crystal for analysis was obtained by dissolving the amorphous complex in methanol, and slow evaporation of solvent at 4 °C. Single-crystal X-ray analysis indicated that the methanol molecules are not incorporated into the crystal lattice after the recrystallization process ([Mn(C₃₁H₂₈N₂O₂)(C₁₃H₉O₂)] (2)). In the structure Mn(III) is surrounded by two nitrogens and four oxygens of deprotonated Schiff base and α-hydroxy ketone ligands, and adopts a distorted octahedral geometry.     

Spectroscopic diagnostics of laser-induced plasmas

An overview of spectroscopic diagnostics techniques for low temperature plasmas is presented with an emphasis to electron number density — N_e measurement. Stark broadening of non-hydrogenic atom and positive ion spectral lines is given. The attention is drawn to experimental techniques used for line intensity and line profile measurement. Self-absorption test, importance of Abel inversion, deconvolution of experimental line profiles and measurement of line asymmetry are treated in some detail in order to improve N_e measurements. Finally the sources of theoretical and experimental Stark broadening data are reviewed and some details discussed.     

Quantitative Structure-Toxicity Relationships Using Tops-Mode. 2. Neurotoxicity of a Non-Congeneric Series of Solvents

Abstract

Neurotoxicities of a series of solvents in rats and mice have been modeled by means of the TOPS-MODE approach. Two quantitative structure-toxicity relationship (QSTR) models were obtained explaining more than 80% of the variance in the experimental values of neurotoxicity of 45 solvents. Only one compound was detected as statistical outlier for these models. In contrast, previous models explained less than 60% of the variance in this property for 44 solvents. Finally, the contributions to neurotoxicity in rats and mice for a series of structural fragments were found. Structural characteristics of chlorinated fragments responsible for their different neurotoxicities were analyzed. The differences in neurotoxic behavior of some fragments in rats and mice were also analyzed, which could give insights on the toxicological mechanism of action of solvents studied.     

SPECTRAL CHARACTERISTICS OF FREE AND LINKED PYRENE-TYPE CHROMOPHORES IN SOLUTION,POLYMER MATRICES,AND INTERPENETRATING NETWORKS

Monomers, 1-pyrenylmethyl methacrylate (PyMMA), 1-pyrenylbutyl methacrylate (PyBMA), 4-(1-pyrenyl)methoxymethyl styrene (PyMMS) and allyl-(1-pyrenylmehtyl) ether (PyMAE), with pyrene as chromophore, were prepared. Their spectral properties (absorption, emission and emission decay) in solution, and doped or bonded in polymer matrices and complex polymer systems as interpenetrating polymer networks (IPN), were investigated. Spectral properties of pyrene-containing monomers doped in polystyrene (PS), polymethylmethacrylate (PMMA), polyvinylchloride (PVC), polyethylene (PE) and grafted on PE as well as copolymerized in buthylmethacrylate-co-styrene copolymer (BMA-co-S) have been compared. Absorption and emission spectra of pyrene type probes in solution and in IPN matrices exhibit typical absorption of the pyrene moiety. For IPN with grafted probes on PE, the absorption is slightly shifted to red wavelength. For monomers, PyMMA, PyBMA and PyMAE grafted to PE, the shape of the emission spectrum depends on the wavelength of excitation. The ratio of intensity of the vibrational band, I₁/I₃, (I₁ peak at 377 nm and I₃ peak at 388 nm) has been a quite useful indicator of polarity of IPN. The relative quantum yields of fluorescence in IPN matrices are lower in comparison to polymer matrices of PE, PS, PMMA for all probes under study. The fluorescence life-times for bound and free probes have been in the range 100–200 ns, which is substiantialy shorter than for the parent pyrene chromophore under the same or similar condition. Grafted probes on PE alone, or as a part of IPN, exhibit substantially shorter life-time around 10 ns and decay is rather complex.     

Spectral Characteristics of LiSrBO3：Tb^3＋ Green Phosphor

LiSrBO3:Tb3+ green phosphor was synthesized by means of a solid state reaction and its spectral characteristics were studied. The emission spectrum of LiSrBO3:Tb3+ consists of four major bands at 486, 544, 595 and 620 nm under the excitation of near ultraviolet irradiation, which are originated from the 5D4→7F6, 5D4→7F5, 5D4→7F4 and 5D4→7F3 characteristic transitions of Tb3+, respectively. Monitored at 544 nm, the excitation spectrum of the phosphor extends from 220 nm to 390 nm, with the excitation peaks c...     

Effect of Nano-anatase TiO2 on Spectral Characterization of Photosystem Ⅱ Particles from Spinach

The photosystem I (PS Ⅱ) particles were purified by means of nano-anatase TiO2 treatment of spinach and studied by spectroscopy. The results show that the electron transport and the oxygen-evolving rate of PS I are accelerated after it has been treated with nano-anatase TiO2; the UV-Vis absorption spectrum of PS I particles is increased; the red shift of fluorescence emission peak of PS I is 2 nm; the peak intensity is decreased; the PS Ⅱ signal I s of low temperature electron paramagnetic resonanace(EPR) spectrum is intensified under light, and the PS I circular dichroism(CD) spectrum is similar to that of control. It is suggested that nano-anatase TiO2 might bind to the PS I reaction center complex and intensify the function of the PS I electron donor, however, nano-anatase TiO2 treatment does not change the configuration of the PS Ⅱ reaction center complex.