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2008 Vol. 28, No. 06 Published: 2008-06-29

光谱学与光谱分析

	1201	Study on Spectral Characteristics of Third-Order Harmonic Emission of Plasma Channels in Atmosphere
		LI Hai-ning,ZHANG Li-ping,WU Hong,LI Xian,DING Liang-en^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.001
		The authors observed the spectrum of third-order harmonic (TH) emission of the plasma channel in atmosphere by focused ultra-short laser pulses under various conditions. The authors used pulsed Ti: sapphire chirped pulse amplification (CPA) femtosecond laser system, with the central wavelength at 795 nm, repetition rate of 10 Hz, pulse duration of 30 fs and the pulse energy of 12 mJ, focused by a concave mirror with the focal length of 0.5 m, which can generate about 10¹³ W·cm^－2 of power intensity. Under this condition, the dynamic balance between nonlinear Kerr self-focusing and plasma defocusing can support a long plasma channel in the interaction of the high intense laser pulses and gaseous media, and the interaction length between the laser pulse and air is greatly elongated, which is helpful to generating third-order harmonic emission. The full width at half maximum (FWHM) of the generated third-order harmonic spectrum is 15 nm with the central wavelength at 265 nm in the forward direction. The spectra of third-order harmonic emission red shift when the laser pulse is positive chirped. On the contrary, the spectra of third-order harmonic emission blue shift when the laser pulse is negative chirped. Proper dispersion can increase the intensity of third-order harmonic spectrum peak and sharped the spectrum peak. With the group velocity dispersion (GVD) of the pulses equal to +1.3×10⁵ fs², the peak of third-order harmonic spectrum red shifts and the group velocity dispersion of laser pulses equals to zero fs². The experiment shows that the rising wing of pulses can obtain higher third-order harmonic conversion efficiency than the falling edge of the pulses. In addition, acoustic-optic programmable dispersive filter (AOPDF) in the laser system can control the spectrum shape of the laser. Changing the hole position of acoustic-optic programmable dispersive filter can also shift the spectrum shape of third-order harmonic emission in a certain range. Studies on spectral characteristics of the third-order harmonic emission in plasma channels at atmosphere are very useful to developing the technology of tuning the radiation in generation of ultraviolet or even soft X-ray domain.
		2008 Vol. 28 (06): 1201-1204 [Abstract] ( 2107 ) PDF (1210 KB) ( 583 )

	1205	Theoretical Analysis of the Single Optical Path Spectrum Detection in Biological Tissue
		CHEN Yun,DU Zhen-hui^*,CHEN Feng,XU Ke-xin
		DOI: 10.3964/j.issn.1000-0593.2008.06.046
		The technology of spectrum detection with high sensitivity is of significance in clinic diagnosis and tissue optical parameter measurement. A new method of difference-modulated laser spectrum detection was developed in the present paper. The measuring light and the reference light are separated from the lasing light source in this method. After passing through the tissue, the measuring light interferes with the reference light, and the frequency character of spectrum includes the information of the difference of optical path-length between the measuring light and reference light. By using the phase sensitive detector, the spectrum signal with different frequency can be separated, and consequently the measuring light passed through the tissue with different optical length will be apart. The mechanism of difference-modulated laser spectrum was analyzed and the value of dominant frequency of spectrum was deduced. Based on the theory of the optical path distribution in biological tissue, the spectrum signature of measuring light was discussed also. The distribution of dominant frequency component is decided by the difference of optical path-length between measuring light and reference light when the modulation parameters are invariable, and the magnitude of tissue’s modulus decay will effect the energy distribution of spectrum frequencies component. Theoretical analysis showed that the method of difference modulation can be used to separate lights according to the optical path-length and realize the single optical path measurement in biological tissue.
		2008 Vol. 28 (06): 1205-1208 [Abstract] ( 618 ) PDF (680 KB) ( 602 )

	1209	Wavelength Conversion and Spectral Analysis in Periodically Polarized Lithium Niobate Waveguide
		LUO Chuan-hong^1,2,SUN Jun-qiang¹,ZHU Yuan-xiang²,WANG Jian¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.036
		Wavelength conversion exploiting cascaded second harmonic and difference frequency generation (c_SHG/DFG) in periodically polarized LiNbO₃ (PPLN) waveguides was experimentally researched. While wavelength converter was pumped with a pulsed wave, the pump pulse can be used to carry the information and wavelength conversion occurs between the pump wave and converted wave, thus wavelength conversion transferring the information from the pump wave to the converted waves includes two processes of second order nonlinear reaction: the first wavelength conversion from pump wave to SH wave occurs with SHG process, and the second wavelength conversion from SH wave to converted wave occurs with DFG process. In the first process the group velocities mismatching (GVM) for pulses at different wavelengths due to material property load the temporal walk-off between pump pulse and SH pulse located in the 1.5 μm band and in the 0.8 μm band, respectively, so that SH pulse slowly propagates compared with pump pulse, and SH pulse width is broadened along propagation length. As a result, in the second process the converted DF pulse generates waveform distortion owing to the broadening of SH pulse in the first process. Both the waveform and the spectrum of converted pulse in our experimental results testify to the fact that SH pulse possesses a narrow spectral width, which is consistent with a long SH pulse, and the spectral width of converted DF pulse is compressed but its temporal width is broadened correspondingly. Therefore the influence of walk-off between pulses demonstrates that the pulsed pumping wavelength conversion is disadvantageous to the transparence of the data format. However, pulsed pumping wavelength conversion also presents great potential that can be applied in future optical networks. Tunable wavelength conversion can be easily implemented by changing the wavelength of control CW, and single-to-multiple channel wavelength conversion can be realized by increasing the number of the CW lasing pump channels. This is very important and it enhances the flexibility in the management of the multi-channel WDM network. Finally, a tunable and single-to-dual channel wavelength converter based on the scheme of pulsed pumping wavelength conversion achieved by our experiment setup, and two channel converted pulses simultaneously replicate the bit rate carried on pump pulses. It is pointed out that the quality such the signal-to-noise ratio of converted pulse is affected by spectral width of control CW.
		2008 Vol. 28 (06): 1209-1212 [Abstract] ( 2358 ) PDF (861 KB) ( 608 )

	1213	Optics Heterodyne Detection of the Autoionization State of Barium
		SUN Jiang¹,SU Hong-xin¹,WANG Yan-bang²,GUO Qing-lin¹,ZUO Zhan-chun²,FU Pan-ming²
		DOI: 10.3964/j.issn.1000-0593.2008.06.041
		The autoionization state of barium was observed by optics heterodyne between three-photon resonant nondegenerated six-wave mixing (NSWM) and two-photon resonant nondegenerated four-wave mixing (NFWM). In this way，optics heterodyne spectrum of 6p_3/219d autoionization state of barium was measured. The suppression and enhancement of the NFWM signal was observed which was caused by the quantum interference between NFWM and NSWM. Our method is a pure nonlinear optic technique. It has the advantages of excellent spatial signal resolution and simple optical alignment. Here two-photon resonant NFWM is used as local oscillation, while three-photon resonant NSWM signal is used as signal beam. Detection of autoionization states of Ba was achieved by changing the frequency of signal beam. The phase matching condition of this technique is not so stringent and can be achieved over a very wide frequency range, which is very difficult in the general six-wave mixing. Furthermore, the signal is coherent light. Optics heterodyne spectrum is a Doppler- free spectroscopy when the incident lasers have narrow bandwidths.
		2008 Vol. 28 (06): 1213-1217 [Abstract] ( 748 ) PDF (930 KB) ( 557 )

	1218	Cathodoluminescent Characteristics of Green-Emitting ZnAl₂O₄∶Mn Thin Film Phosphors
		LOU Zhi-dong,XU Zheng,YI Lan-jie,YANG Sheng-yi
		DOI: 10.3964/j.issn.1000-0593.2008.06.038
		Green electroluminescence was obtained from thin films of ZnAl₂O₄∶Mn prepared by rf magnetron sputtering onto thick insulating ceramic sheets. Photoluminescence and stress-stimulated luminescence was obtained for Mn-doped ZnAl₂O₄ powder synthesized by the solid phase reaction. Since it is extremely stable chemically and thermally, ZnAl₂O₄ may emerge as an alternative choice to sulphide-based phosphors. In the present paper, thin films of ZnAl₂O₄∶Mn were grown on aluminosilicate ceramic plates using spray pyrolysis of aqueous solutions. The cathodoluminescence (CL) properties of the films under low to medium excitation voltage (＜5 kV) were investigated. The films exhibited green CL after being annealed at temperatures above 550 ℃, which corresponds to the transition between ⁴T₁ and ⁶A₁ of Mn²⁺ ions located in the tetra coordination of the Zn²⁺ site in the spinel structure. The chromaticity coordinates were x=0.150 and y=0.734 with a dominant wavelength of 525 nm and an 82% color purity. The CL luminance and efficiency depended on the excitation voltage and current density. Saturation effects were observed as the current density increased. A luminance of 540 cd·m^-2 and an efficiency of 4.5 lm·W^-1 were obtained at an excitation voltage of 4 kV with a current density of 38 μA· cm^-2.
		2008 Vol. 28 (06): 1218-1221 [Abstract] ( 2059 ) PDF (820 KB) ( 496 )

	1222	Study on the Structure of LiCoO₂ Synthesized by Sol-Gel with Citric Acid
		FU Qiu-lian¹,JIANG Xiao-yu²,CHEN Wen-zhe^1,2*
		DOI: 10.3964/j.issn.1000-0593.2008.06.047
		Lithium cobalt oxide was synthesized by sol-gel with citric acid. The crystallization process of LiCoO₂ gel precursor was studied by TG-DSC，and then it was calcined from 400 to 800 ℃. The crystal structures of LiCoO₂ powders formed at different temperatures were analyzed through X-ray diffraction, Infrared spectrum, Raman spectrum and transmission electron microscope. The results show that the mean grain sizes of LiCoO₂ powders are about 20-40 nm，and increase with calcinating temperature changing from 400 to 700℃, while decrease at 800 ℃. The structure changed from modified spinel to layered-rock- salt with the calcinating temperature from 400 to 800 ℃. In the modified spinel structure, Co²⁺ ions reside at the tetrahedral sites and Co³⁺ ions reside at the octahedral sites. However，in the layered-rock-salt structure, just only Co³⁺ ions reside at the octahedral sites.
		2008 Vol. 28 (06): 1222-1226 [Abstract] ( 1544 ) PDF (1395 KB) ( 543 )

	1227	Developing Near Infrared spectroscopy Calibration Model of Molar Ratio between Methanol and Isobutylene by Support Vector Regression
		CHU Xiao-li¹,YUAN Hong-fu²,LUO Xian-hui³,XU Yu-peng¹,LU Wan-zhen¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.002
		In petrochemical industries, the molar ratio between methanol and isobutylene is one of the most important control parameters in methyl tertiary butyl ether (MTBE) production plant. However, traditional on-line gas chromatography method is difficult to use in practice because of its high maintenance and low speed. On-line near infrared spectroscopy is hopeful to become an excellent alternative method for determining the parameter due to its rapidness, convenience, and less maintenance. Because of the nonlinearity of the measured parameter and near infrared spectra, support vector regression, a novel powerful nonlinear calibration method, was used to build calibration model in the present paper. Compared with the results of partial least squares (PLS) and artificial neural network (ANN) method, the prediction accuracy of support vector regression model is high enough to meet the demand for process control of MTBE unit. This calibration method can be applied to real online analysis of the molar ratio between methanol and isobutylene by near infrared spectroscopy.
		2008 Vol. 28 (06): 1227-1231 [Abstract] ( 1952 ) PDF (1005 KB) ( 582 )

	1232	3-D Modeling of Origin Discrimination of Fragrant Mushrooms Using Visible/Near Infrared Spectra
		YANG Hai-qing^1,2,HE Yong^1*,CHEN Yong-ming¹,LIN Ping¹,WU Di¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.056
		The potential of visible/near infrared absorbance spectroscopy as a way for the nondestructive discrimination of various fragrant mushrooms was evaluated. First, the spectral data ranging from 375 to 1 025 nm were analyzed by principal component analysis (PCA) for data compression and space clustering. The resulting accumulative credibility of 94.37% based on the first three principle components (PCs) was achieved. This signifies that it is possible to establish a model for the sample discrimination in three dimensional space. Then, a new method in which space division planes were established based on the 3-D PC score plot was proposed. Due to the irregular sample distribution, the division planes for sample discrimination were established through genetic algorithm (GA). The fitness function was evaluated based on the number of the samples that have wrong sign by the division plane function. The goal is to achieve the minimum of the fitness function. Various parameters were predetermined, including population size, selection method, crossover rate, mutation rate and iteration number. Three plane functions were conducted as the model for sample discrimination. In order to evaluate the prediction performance of the new model, another model based on PCA and 3-layer BP-ANN was created and brought into comparison. The three PCs were adopted as the input of the BP-ANN. The number of the neurons in the middle layer was optimized based on the calibration error. The output layer was encoded in binary number. In the test, a total of 195 samples were examined, in which 150 samples were selected randomly for model building and the other 45 for model prediction. Both models adopted the same calibration set and prediction set. The result indicated that the two models established by different methods had similar capability of sorting the same samples out of others. Both models featured more than 91% of sample recognition rate. It can be concluded that while BP-ANN tends to solve high-dimension data analysis, the new method proves reliable and practicable in the three dimensional space so that it could serve as an approach to machine recognition of fragrant mushrooms with various origins.
		2008 Vol. 28 (06): 1232-1236 [Abstract] ( 2173 ) PDF (1096 KB) ( 586 )

	1237	Study of Thermal Perturbation of Natural Bamboo Fiber by Two Dimensional Correlation Analysis and Fourier Transform Infrared Spectroscopy
		HUANG An-min¹,WANG Ge²,ZHOU Qun³,LIU Jun-liang^1,SUN Su-qin^3
		DOI: 10.3964/j.issn.1000-0593.2008.06.003
		The Fourier transform infrared spectroscopy (FTIR) combined with generalized two-dimensional correlation analysis was applied to study the mini-heating process of natural bamboo fiber. The absorption peaks of natural bamboo fiber and bamboo in the FTIR spectra were different, which showed the contents of lignin and hemicelluloses of natural bamboo fiber was lower than those of bamboo. The changes in absorption peaks of natural bamboo fiber in the FTIR spectra at different temperatures were inconspicuous during heating up from 50 to 120 ℃, which showed that there was not oxidation reaction in natural bamboo fiber during the process. With the help of 2D correlation analysis, the changes of different groups of natural bamboo fiber and bamboo during heating process were reflected. The strongest autopeak of them was all aroused at 1 665 cm^-1 in synchronous spectrum. The difference was that there were several weak auto-peaks and cross peaks in the natural bamboo fiber, but in the bamboo, one stronger 5×5 group was aroused in the 833-1 230 cm^-1. Region the reason was the difference in chemistry composition and the change degree during heating process. In conclusion, the 2D correlation analysis of FTIR can be a new method to analyze the microcosmic dynamic change in the structure of natural bamboo fiber and bamboo during the mini-heating process and also offers an important theory gist for the study of oxidation mechanism of them.
		2008 Vol. 28 (06): 1237-1241 [Abstract] ( 2845 ) PDF (1122 KB) ( 562 )

	1246	In-Situ DRIFTS Study of Coupling Partial Oxidation of Methane and Carbon Dioxide Reforming
		JI Hong-bing,XU Jian-hua,XIE Jun-feng,CHEN Qing-lin
		DOI: 10.3964/j.issn.1000-0593.2008.06.053
		8%Ru-5%Ce/γ-Al₂O₃ catalyst exhibited excellent catalytic performance for low temperature activation of methane. Although the conversion rates of methane were 25.3% for exothermal partial oxidation of methane, and 0.8% for endothermal carbon dioxide reforming, whose activity was rather low, 38.8% of conversion rate of methane could be obtained for the obtained coupling reaction at 500 ℃ owing to the coupling intensification between endothermal carbon dioxide reforming reaction and exothermal partial oxidation of methane. The mechanism of coupling partial oxidation of methane and carbon dioxide reforming on supported Ru catalyst was investigated by in-situ DRIFTS. The adsorption of CO on 8%Ru-5%Ce/γ-Al₂O₃ showed that two kinds of doublet peaks which were characteristic adsorption of the gaseous CO at 2 167 cm^-1(2 118 cm^-1) to form Ru(CO)₂ at 2 031 cm^-1(2 034 cm^-1) to form Ce(CO)2 were observed. These CO adsorption species wee easy to be desorbed from the surface of the catalyst at high temperature. The results of in-situ DRIFTS showed that carbonate, formal (formate) and carbon monoxide formed on the surface of catalyst, and formal (formate) was intermediate for the methane partial oxidation. This intermediate was formed through the combination of the adsorption species of methane CHx and the lattice oxygen adsorption species on the surface of catalyst, and syngas was produced through the splitting of this intermediate. The DRIFTS researching on carbon dioxide reforming showed that there was no new adsorption species on the surface of the catalyst, which indicated that the mechanism for carbon dioxide reforming was through the dissociation of the adsorbed methane and carbon dioxide. During the reaction of the coupling of carbon dioxide reforming reaction and partial oxidation of methane, there was hydroxyl adsorption species on the surface of catalyst. The mechanism of coupling methane, carbon dioxide and oxygen might be composed of the above two reaction mechanism and the bridging hydroxyl group adsorption species Ru-(OH)₂ might contribute to the coupling reaction.
		2008 Vol. 28 (06): 1246-1250 [Abstract] ( 709 ) PDF (1339 KB) ( 568 )

	1251	Infrared Spectroscopy of Epimedium Brevicornum Based on Artificial Neural Network
		ZHANG Yong^1,2,JIN Xiang-jun^3,4,XIE Yun-fei³,ZHAO Bing^3*,CONG Qian¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.055
		Regarding raw drugs of the different habitat and the different cultivation condition, its treatment efficacy is different. This is because they contain different chemical composition and different ingredients content proportion, which causes the difference in their infrared spectra. But these differences are extremely slight, and purely differentiating their characteristics from the infrared spectra is extremely difficult. In the present paper, the samples of epimedium brevicornu from different fields of Jilin province were surveyed by Fourier transform infrared (IR) spectra, and the corresponding pretreatment to the spectra data was carried out. Before establishing model through the artificial neural networks, in order to enhance the training speed of the ANN, the spectra variables were compressed through the wavelet transformation, and the parameters of the ANN model were also discussed in detail. The model can distinguish the producing area of the 42 samples of epimedium brevicornum correctly, avoiding the separation and drawing of raw drugs with traditional spectroscopy analysis at the same time, thus offer an effectively and reliable basis for the quality controls and modernized management of Chinese medicine.
		2008 Vol. 28 (06): 1251-1254 [Abstract] ( 259 ) PDF (871 KB) ( 583 )

	1255	FTIR Spectra of Endangered Plants Ulmus Elongata and Its Correlation to Soil Nitrogen
		ZHANG Zhi-xiang¹,LIU Peng^1*,KANG Hua-jing¹,LIAO Cheng-chuan²,PAN Cheng-chun²,LI Cheng- hui²
		DOI: 10.3964/j.issn.1000-0593.2008.06.054
		Ulmus elongata, an endemic species in China, is one of the grade Ⅱ national key conservation rare and endangered plants. The spectra of root, stem, skin and leaf of Ulmus elongata sampled from eight different sites were determined by Fourier transform infrared (FTIR) spectrometry with OMNI-sampler directly, fast and accurately. A positioning technology of OMNIC E.S.P.5.1 intelligent software and ATR correction was used. The background was scanned before the determination of every example. The peak value and absorbance were ascertained using a method of baseline correction in infrared spectra, and then the relativity between absorption peaks of the spectra and the soil nitrogen was analyzed. Results from the comparison of the spectra showed some differences in their FTIR spectra among root, stem, skin and leaf of Ulmus elongata from the same plant. The coefficients of correlation between chemical composition of this four different organs of Ulmus elongata and soil nitrogen were positive in different degrees. There was the significantly positive correlation between chemical composition of stem and total nitrogen (p<0.05). When the wave-number was 3 365 cm^-1, there was a significantly positive correlation between chemical composition of skin and total nitrogen, and a low correlation between root and leave chemical composition and total nitrogen. There was also a certain extent correlation between chemical composition of this four different organs of Ulmus elongata and soil available nitrogen, but the coefficients of correlation was smaller, and the level of the statistic significance was not significant (p>0.05). It was showed that the change in soil total nitrogen has some influence on chemical composition of different organs of Ulmus elongata, but the degree of available nitrogen was very smaller. The linear correlation between soil total nitrogen and organs chemical composition of Ulmus elongate, not only provided the theoretic basis for plant nutriology and nutrient ecology of Ulmus elongate, but also proved that the plants and soil were inseparable. The results also showed that FTIR can be used widely for analysis of the correlation between chemical composition of endangered plants and soil physical and chemical properties in the future, and indicated that the new method has practicability and reliability to a certain degree.
		2008 Vol. 28 (06): 1255-1259 [Abstract] ( 1395 ) PDF (1260 KB) ( 606 )

	1260	Identification of Fine Wool and Cashmere by Using Vis/NIR Spectroscopy Technology
		WU Gui-fang^1,2,ZHU Deng-sheng³,HE Yong^1*
		DOI: 10.3964/j.issn.1000-0593.2008.06.004
		As a rapid and non-destructive methodology, near infrared spectroscopy technique has been attracting much attention recently. The present study applied Vis/NIR spectra to the identification of cashmere and fine wool fiber. Cashmere and fine wool are resemble in superficies, but they differs in diameter, height, thickness, angle of inclination, and marginal morphology of surface scale. Although researchers both at home and abroad did a lot researches and experiments to distinguish fine wool from cashmere, the resolution of cashmere and fine wool is still not satisfactory, and it is always a challenging task to differentiate and recognize fine wool and cashmere. This paper presents an automatic recognition scheme for the fine wool fiber and cashmere fiber by Vis/NIR spectroscopy technique, aiming at the characteristics of Vis/NIR spectra of cashmere and fine wool. One mixed algorithm was presented to discriminate cashmere and fine wool with principal component analysis (PCA) and artificial neural network (ANN). Preliminary qualitative analysis model has been built: Vis/NIRS spectroscopy diffuse techniques were used to collect the spectral data of cashmere and fine wool, and two kinds of data pretreatment methods were applied: the standard normal variate (SNV) was used for scatter correction. Savitzky-Golay with the segment size 3 was used as the smoothing way to decrease the noise processed. Following the pretreatment, spectral data were processed using principal component analysis, 6 principal components (PCs) were selected based on the reliabilities of PCs of 99.8%, and the scores of these 6 PCs would be taken as the input of the three-layer back-propagation (BP) artificial neural network (BP-ANN). The BP-ANN was trained with samples in calibration collection and predicted the samples in prediction collection were predicted. Experiments demonstrate that the system works quickly and effectively, and has remarkable advantages in comparison with the previous systems. The result indicated that a model had been built to discriminate cashmere from fine wool using Vis/NIR spectra method combined with PCA-BP technology.
		2008 Vol. 28 (06): 1260-1263 [Abstract] ( 532 ) PDF (562 KB) ( 554 )

	1264	Application of Wavelet Transform-Radial Basis Function Neural Network in NIRS for Determination of Rifampicin and Isoniazide Tablets
		LU Jia-hui¹, ZHANG Yi-bo¹, ZHANG Zhuo-yong², MENG Qing-fan¹, GUO Wei-liang¹, TENG Li-rong^1*
		DOI: 10.3964/j.issn.1000-0593.2008.06.039
		A calibration model (WT-RBFNN) combination of wavelet transform (WT) and radial basis function neural network (RBFNN) was proposed for synchronous and rapid determination of rifampicin and isoniazide in Rifampicin and Isoniazide tablets by near infrared reflectance spectroscopy (NIRS). The approximation coefficients were used for input data in RBFNN. The network parameters including the number of hidden layer neurons and spread constant (SC) were investigated. WT-RBFNN model which compressed the original spectra data, removed the noise and the interference of background, and reduced the randomness, the capabilities of prediction were well optimized. The root mean square errors of prediction (RMSEP) for the determination of rifampicin and isoniazide obtained from the optimum WT-RBFNN model are 0.006 39 and 0.005 87, and the root mean square errors of cross-calibration (RMSECV) for them are 0.006 04 and 0.004 57, respectively which are superior to those obtained by the optimum RBFNN and PLS models. Regression coefficient (R) between NIRS predicted values and RP-HPLC values for rifampicin and isoniazide are 0.995 22 and 0.993 92, respectively and the relative error is lower than 2.300%. It was verified that WT-RBFNN model is a suitable approach to dealing with NIRS. The proposed WT-RBFNN model is convenient, and rapid and with no pollution for the determination of Rifampicin and Isoniazide tablets.
		2008 Vol. 28 (06): 1264-1268 [Abstract] ( 2070 ) PDF (973 KB) ( 591 )

	1269	A Line-by-Line Trace Gas Absorption Model and Its Application in NDIR Gas Detection Technology
		FANG Jing,LIU Wen-qing,ZHANG Tian-shu
		DOI: 10.3964/j.issn.1000-0593.2008.06.048
		An accurate line-by-line integral trace gas absorption model is presented in the present article. It is for mid-infrared band and can be used in the study on and application to detecting trace gas (or pollution gas). First of all, two algorithms of trace gas radioactive properties, line-by-line integral method and band model method, were introduced. The merits and demerits of each were compared. Several recent developed line-by-line integral calculation models were also introduced. Secondly, the basic principle of line-by-line integral trace gas absorption calculation model was described in detail. The absorption coefficient is a function of temperature, frequency (wave number), pressure, gas volume mixing ratio and constants associated with all contributing line transitions. The average monochromatic absorption coefficient at a given frequency of a given gas species can be written as the product of the number density of the molecular species to which the spectral line belongs, the line intensity and a line shape factor. Efficient calculation of the line shape factor may be required for different atmospheric conditions. In the lower atmosphere, the shape of spectral lines is dominated by pressure broadening and can be represented most simply by the Lorentz line shape factor. At high altitudes, the shape of spectral lines is governed by Doppler broadening At intermediate altitudes, they can be modeled using the Voigt line shape factor, a convolution of the Lorentz and Doppler line shape factors. Finally, in the section of experiment, the results calculated by model were compared with that measured by Fourier transform infrared spectrometer. As an instance, the model was applied to the detectors design of NDIR (non-dispersive infrared ) technology and the relationship between signal intensity of detectors and concentration of CO₂/CO was simulated by model. Available concentration range of detector was given by calculating the results of the model. It is based on HITRAN molecular spectroscopic database. Far wings, temperature correction and instruments function were all calculated for the absorption coefficient calculation. Infrared absorption characters of various gases in atmosphere can be simulated by the model.
		2008 Vol. 28 (06): 1269-1272 [Abstract] ( 2001 ) PDF (842 KB) ( 527 )

	1273	Improving Apple Fruit Quality Predictions by Effective Correction of Vis-NIR Laser Diffuse Reflecting Images
		QING Zhao-shen¹,JI Bao-ping^1*,SHI Bo-lin¹,ZHU Da-zhou¹,TU Zhen-hua¹,ZUDE Manuela²
		DOI: 10.3964/j.issn.1000-0593.2008.06.005
		In the present study, improved laser-induced light backscattering imaging was studied regarding its potential for analyzing apple SSC and fruit flesh firmness. Images of the diffuse reflection of light on the fruit surface were obtained from Fuji apples using laser diodes emitting at five wavelength bands (680, 780, 880, 940 and 980 nm). Image processing algorithms were tested to correct for dissimilar equator and shape of fruit, and partial least squares (PLS) regression analysis was applied to calibrate on the fruit quality parameter. In comparison to the calibration based on corrected frequency with the models built by raw data, the former improved r from 0.78 to 0.80 and from 0.87 to 0.89 for predicting SSC and firmness, respectively. Comparing models based on mean value of intensities with results obtained by frequency of intensities, the latter gave higher performance for predicting Fuji SSC and firmness. Comparing calibration for predicting SSC based on the corrected frequency of intensities and the results obtained from raw data set, the former improved root mean of standard error of prediction (RMSEP) from 1.28° to 0.84°Brix. On the other hand, in comparison to models for analyzing flesh firmness built by means of corrected frequency of intensities with the calibrations based on raw data, the former gave the improvement in RMSEP from 8.23 to 6.17 N·cm^－2.
		2008 Vol. 28 (06): 1273-1277 [Abstract] ( 2596 ) PDF (1263 KB) ( 673 )

	1278	NIRS Method for Determination of Meat and Bone Meal Content in Ruminant Concentrates
		YANG Zeng-ling^1,2,HAN Lu-jia^1,2*,LI Qiong-fei^2,3,LIU Xian^1,2
		DOI: 10.3964/j.issn.1000-0593.2008.06.050
		Feed contaminated with MBM is commonly accepted as the main transmission carrier of bovine spongiform encephalopathy (BSE). To prevent BSE many countries have banned MBM as a feed ingredient. In the People’s Republic of China, the ban was first applied to ruminant feed. In order to investigate the feasibility of near infrared diffuse reflectance spectroscopy method for rapidly quantitative determination of meat and bone meal content in ruminant concentrates, 225 representatively commercial ruminant concentrates samples and 75 meat and bone meal (including cattle, sheep, pig and poultry meat and bone meal) samples were collected in the People’s Republic of China. Two hundred twenty five ruminant concentrates samples of adulterated meat and bone meal (0.5%-35%) were prepared including 135 calibration samples and 90 independent validation samples. For the calibration set samples, 3 samples were prepared at each concentration. For validation set samples, 2 samples were prepared at each concentration. Any one commercial ruminant concentrates was used once only. The spectra were scanned by raster near infrared diffuse reflectance spectroscopy instrument, and the effect of spectrum pretreatment methods (mathematic pretreatments and scatter correction) and spectrum region (visible and NIR) on the calibration results was considered. The calibration equation was established by modified partial least squares method. The result showed that the calibration gave r² of 0.979, a standard error of calibration (SEC) of 1.522% and a standard error of cross validation (SECV) of 1.582%. The 90 independent validation samples were used to validate the quantitative equation. The r², a standard error of prediction (SEP) and ratio of performance to standard deviation (RPD) were 0.972, 1.764% and 5.99 respectively. The results of this study indicated that near infrared diffuse reflectance spectroscopy method could provide rapidly quantitative prediction for meat and bone meal percent in ruminant concentrates. This method was significant in practice for enriching the rapidly quantitative methods of determining animal feed materials.
		2008 Vol. 28 (06): 1278-1282 [Abstract] ( 574 ) PDF (685 KB) ( 568 )

	1283	Study of the Saposhnikovia Divaricata with Space Mutagenesis by Fourier Transform Infrared Spectroscopy
		GUAN Ying¹,GUO Xi-hua¹,DI Li-jie²,WANG Zhi-zhou¹,MENG Zeng-hui¹,ZHU Yan-ying¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.051
		The outer space Saposhnikovia divaricata of the fourth generation was studied and compared with the ground group and comparison group for the first time. The intensity of carbonyl absorption peak at 1 640 cm^-1 is stronger than the other two, indicating that chromone content was enhanced obviously. The peaks at 2 927 and 2 856 cm^-1 were assigned to —CH₂— groups, the peak at 1 050 cm^-1 was due to the C—O groups, and the intensities at 2 927, 2 856 and 1 050 cm^-1 were stronger than other samples, indicating that polysaccharide and glycoside contents were enhanced obviously. The intensity of lactone absorption peak at 1 743 cm^-1 was stronger than the ground group and weaker than the comparison, indicating that coumarin content was higher than ground group and lower than the comparison. The major components and the structures remained intact，and the effective component contents were enhanced in the outer space Saposhnikovia divaricata. Using FTIR can analyse and characterize the intrinsic quality of the outer space medicinal materials.
		2008 Vol. 28 (06): 1283-1285 [Abstract] ( 2035 ) PDF (430 KB) ( 560 )

	1286	Quantitative Analysis of Multi-Component Gas Mixture Based on KPCA and SVR
		HAO Hui-min^1,2,TANG Xiao-jun¹,BAI Peng^1,3,LIU Jun-hua¹,ZHU Chang-chun¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.044
		In the present paper, the authors present a new quantitative analysis method of mid-infrared spectrum. The method combines the kernel principal component analysis (KPCA) technique with support vector regress machine (SVR) to createa quantitative analysis model of multi-component gas mixtures. Firstly，the spectra of multi-component gas mixtures samples were mapped nonlinearly into a high-dimensional feature space through the use of Gaussian kernels. And then, PCA technique was employed to compute efficiently the principal components in the high-dimensional feature spaces. After determining the optimal numbers of principal components, the extracted features (principal components) were used as the inputs of SVR to create the quantitative analysis model of seven-component gas mixtures. The prediction RMSE (φ×10^－6) of seven-component gases of prediction set samples by use of KPCA-SVR model were respectively 124.37, 72.44, 136.51, 87.29, 153.01, 57.12, and 81.72, ten times less than that by use of SVR model. The elapsed time of modeling and prediction by using KPCA-SVR were respectively 46.59 (s) and 4.94 (s), which was consumedly less than 752.52 (s) and 26.21 (s) by using only SVR. These results show that KPCA has an excellent ability of nonlinear feature extraction. It can make the most of the information of entire spectra range and effectively reduce noise and the dimension of the spectra. The KPCA combined with SVR can improve the model’s analysis precision and cut the elapsed time of modeling and analysis. From our research and experiments, we conclude that KPCA-SVR is an effective new method for infrared spectroscopic quantitative analysis.
		2008 Vol. 28 (06): 1286-1289 [Abstract] ( 2166 ) PDF (605 KB) ( 615 )

	1290	*Rapid Determination of Fatty Acids in Soybeans [Glycine max* (L.) Merr.] by FT-Near-Infrared Reflectance Spectroscopy**
		SUN Jun-ming¹,HAN Fen-xia¹,YAN Shu-rong¹,YANG Hua¹,Tetsuo Sato²
		DOI: 10.3964/j.issn.1000-0593.2008.06.006
		Current breeding programs dealing with fatty acid (FA) concentrations in soybean [Glycine max (L.) Merr.] require large numbers for gas chromatographic analyses, thus it is important to develop a method for rapid determination of fatty acid by Near-Infrared Reflectance spectroscopy (NIRS) in soybeans. The objective of this work was to study the potential of fourier-transform near-infrared reflectance spectroscopy (FT-NIRS) to estimate the fatty acid concentrations in Chinese soybean varieties. One hundred and eight of soybean cultivars or lines (the calibration set: 64;the external validation set: 44) were scanned within 4 000-12 500 cm^-1 of wavenumbers using a standard sample cup by NIRS machinery, and analyzed the fatty acids by gas chromatograph (GC) methods. Equations were developed using partial least squares (PLS) regression and cross validation for multivariate calibration in this study. The optimal spectral region was selected from 6 101.9 to 5 446.5 cm^-1 based on the OPUS 5.0 software. Cross validation results showed that major FA components such as oleic acid (R²_CV=0.94), linoleic acid (R²_CV=0.87), linolenic acid (R²_CV=0.85), and total saturates (R²_CV=0.88) were accurately determined by the proposed equations as compared with the reference data obtained by the GC method. External validation results also demonstrated that equation for oleic acid had the highest predictive ability (R²_val=0.91), root mean square error of predication (RMSEP) value was 2.47 g·kg^－1 dry weight, the ratios of RMSEP to the standard deviation (SD) was 0.29, which was usable for quality assurance application. Moreover, equations for palmitic acid, stearic acid, linoleic acid, linolenic acid, and total saturates were predicted with the determination coefficients ranging from 0.66 to 0.76, RMSEP values from 0.37 to 2.74 g·kg^－1 dry weight, and RMSEP/SD values from 0.47 to 0.53, which could be used for sample screening. Therefore, we confirmed that a reliable estimation of the major fatty acid components is possible by using NIRS technique in soybeans.
		2008 Vol. 28 (06): 1290-1295 [Abstract] ( 2403 ) PDF (1138 KB) ( 568 )

	1296	Discrimination of Varieties of Brake Fluid Using Visual-Near Infrared Spectra
		JIANG Lu-lu¹,TAN Li-hong¹,QIU Zheng-jun²,LU Jiang-feng²,HE Yong^2*
		DOI: 10.3964/j.issn.1000-0593.2008.06.040
		new method was developed to fast discriminate brands of brake fluid by means of visual-near infrared spectroscopy. Five different brands of brake fluid were analyzed using a handheld near infrared spectrograph, manufactured by ASD Company, and 60 samples were gotten from each brand of brake fluid. The samples data were pretreated using average smoothing and standard normal variable method, and then analyzed using principal component analysis (PCA). A 2-dimensional plot was drawn based on the first and the second principal components, and the plot indicated that the clustering characteristic of different brake fluid is distinct. The foregoing 6 principal components were taken as input variable, and the band of brake fluid as output variable to build the discriminate model by stepwise discriminant analysis method. Two hundred twenty five samples selected randomly were used to create the model, and the rest 75 samples to verify the model. The result showed that the distinguishing rate was 94.67%, indicating that the method proposed in this paper has good performance in classification and discrimination. It provides a new way to fast discriminate different brands of brake fluid.
		2008 Vol. 28 (06): 1296-1299 [Abstract] ( 2680 ) PDF (655 KB) ( 554 )

	1300	Application of Spectroscopy Technique to Obtain Plant Growth Information
		JIANG Huan-yu,YING Yi-bin^*,XIE Li-juan
		DOI: 10.3964/j.issn.1000-0593.2008.06.029
		Detection of plant growth information can predict growth and health status of plant and realize intelligentized management, detection techniques of plant growth information include electrical properties, optical reflectance and machine vision, with the development of spectroscopy technique, near infrared spectroscopy technique, multispectral technique and hyperspectral technique are widely used in plant growth information measurement. Spectroscopy technique is extremely fast, high efficient, cheap to implement and no sample preparation，has been a rapid and non-destructive modern measuring technique. In this paper, the application of spectroscopy technique to measurement of plant growth information was briefly introduced. Some considerable aspects existing in the application were also discussed and it is pointed out that because of real time information obtain and intelligentized management of plant, automation analysis equipment should be developed to improve the speed of plant growth information measurement and cooperating with several other techniques, such as machine vision, thermal imaging technique and spectroscopy technique, is the research trend.
		2008 Vol. 28 (06): 1300-1304 [Abstract] ( 2037 ) PDF (590 KB) ( 605 )

	1305	Application and Prospect of Spectroscopy in the Turfgrass Quality Evaluation Program
		WANG Lei^1,2,WANG Kun^1*
		DOI: 10.3964/j.issn.1000-0593.2008.06.035
		In the process of protection and improvement of the city ecological environment, the turfgrass’ role cannot be substituted. Many researches on turfgrass have been made in terms of ecology, physiology and biotechnology, but still revealed the insufficiency regarding the research on turfgrass quality evaluation program. Particularly, the judgment method used in the turfgrass quality evaluation program often lacked the objective basis. The spectral analysis is the method based on the materials emission or absorption of electromagnetic radiation as well as the mutual relation between material and the electromagnetic radiation. There are many merits during the spectral analysis: timeliness, operation simplicity, cost low cost, no sample consumption and so on. As one kind of effective, convenient and objective analysis means, spectroscopy has found certain applications in the turfgrass field, such as turfgrass coverage degree, turfgrass colour and lustre, turfgrass disease and turfgrass uniformity, thereby, the application of spectral technology in turfgrass quality evaluation could ensure the result with rationalism and standardization. At the same time, it is expected that various analysis software，models and new instruments to be applied to the turfgrass field are going to be improved. Furthermore, it is hoped that the spectrum technology is to be applied widely in turfgrass science study.
		2008 Vol. 28 (06): 1305-1308 [Abstract] ( 1859 ) PDF (519 KB) ( 584 )

	1309	Preparation and Surface Enhanced Raman Spectroscopic Studies on Au-Ag Alloy Nanoparticles
		JIN Yi-liang,YAO Jian-lin,GU Ren-ao^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.037
		Using citrate as protector, Au-Ag alloy nanoparticles with different molar ratios were prepared by using hydrazine as the reducer, One plasmon band between that of monometallic Ag and Au observed in their UV-Vis spectra indicated the formation of Au-Ag alloy nanoparticles. TEM results showed diameters about 25 nm and homogeneous color of the alloy nanoparticles without clear core-shell contrast. By using Pyridine as the probe molecules, SERS studies were performed. The results indicated the spectra of Pyridine adsorbed on alloy is different from that of Ag and Au.
		2008 Vol. 28 (06): 1309-1311 [Abstract] ( 1057 ) PDF (869 KB) ( 595 )

	1312	Study of Interaction between Sorbitol and Bovine Serum Albumin by Fluorescence Spectrometry
		LI Dan,JIANG Xin-min,YAN Zheng-yu^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.030
		The interaction of sorbitol and bovine serum album (BSA) was studied by fluorescence and ultraviolet absorption spectra. As it is well known to us, the interactional analysis between small molecular drug and biology macromolecule (such as protein, DNA, etc) is one of the important interactional analyses, which can not only offer new biological view but also supply chance for chemist and biochemist to synthesize new drug capable of regulating the biology process effectively. In the present paper, fluorescence spectrophotometry was first employed to study the interaction between BSA and sorbitol. At the same time, the synchronous fluorescence spectroscopy was adopted to review the configuration of BSA influenced by sorbitol, which provides important significance for clinical medication. The results show that sorbitol has strongly quenched the fluorescence of bovine serum albumin in natural physiological condition, the quenching mechanism is a static quenching procedure at different temperatures and drug concentration, and the variational absorption spectra also proves this deduction. At the same time, this article has also examined the influences of sorbitol on the fluorescence quenching of bovine serum albumin at different temperatures and drug concentration. The binding constants and the number of binding sites between sorbitol and BSA were calculated at different temperatures. Furthermore, the enthalpy and entropy changes in the interaction of sorbitol and bovine serum album were also obtained by the equations of Stern-Volmer and Lineweaver-Burk. From the thermodynamic parameters, it can be judged that the primary binding power between sorbitol and BSA is electrostatic force. Moreover, the synchronous fluorescence spectroscopy was applied to examine the effect of sorbitol on the configuration of BSA. The alterative configuration of BSA may be induced by the hydrophobicity environment of tyrosine with the increase in drug concentration. In conclusion, the fluorescence method is highly sensitive and convenient in the study of intermolecular interaction. Further studies in this field will open up the way to applications of biology macromolecule in analytical chemistry and analytical biochemistry.
		2008 Vol. 28 (06): 1312-1316 [Abstract] ( 2374 ) PDF (1011 KB) ( 573 )

	1317	Quantitative Determination of Pazufloxacin Using Water-Soluble Quantum Dots as Fluorescent Probes
		LING Xia¹,DENG Da-wei²,ZHONG Wen-ying^1*,YU Jun-sheng²
		DOI: 10.3964/j.issn.1000-0593.2008.06.031
		The quantum dots (QDs) synthesized in aqueous solution have more advantages than those synthesized in organic solution, for drugs always act on the biological systems. In addition, the CdTe QDs surface-bound TGA molecules can not only enhance the fluorescence intensity, but also improve the stability of quantum dots, which makes the integrate of quantum dots and the organism easier. The present paper studied on the interaction of CdTe quantum dots, which were synthesized in aqueous solution with pazufloxacin, the forth generation of quinoloines drugs by fluorescence spectrum and absorption spectrum. The results showed that the fluorescence intensity of CdTe quantum dots decreased regularly with increasing concentration of pazufloxacin. No absorption band was observed in the 400-700 nm wavelength range for pazufloxacin, so the quenching effect of pazufloxacin on the fluorescence of CdTe QDs was not due to an inner filter resulting from the absorption of the emission wavelength by pazufloxacin. No obvious change was observed for the CdTe QDs absorption spectra before and after adding pazufloxacin, and a blue-shift or red-shift of the fluorescence emission spectra was also not seen when the concentration of pazufloxacin was changed from 10.0 to 850 μg·mL^-1, which also meant that CdTe QDs had not aggregated or become smaller after adding pazufloxacin. And the CdTe QDs, which had a good dispersion characteristic, uniform shape and centralized distribution whether in or out of pazufloxacin solution, were observed by the images of transmission electron microscopy. This indicated that the mechanism of the reaction was likely to be that the changes of surface-bound organic molecules of QDs, the —COOH chemical bond, were induced by pazufloxacin, and the Te-oxygen complex was formed at the Cd surface vacancies. Based on the quenching of the fluorescence of CdTe QDs by pazufloxacin, a rapid, novel and specific method for pazufloxacin determination was proposed. In the optimum conditions, pazufloxacin concentration versus quantum dots fluorescence gave a linear response with an excellent 0.995 4 correlation coefficient, between 10.0 and 850 μg·mL^-1. The limit of detection (S/N=3) was 3.254×10^－3 μg·mL^-1. And the quenching constant could be obtained, which was 2.188×10⁴ L·mol^-1. The RSD value about fluorescence quenching of CdTe QDs by 5 groups of 50 μg·mL^-1 concentration of pazufloxacin was 0.3%. The contents of pazufloxacin in freeze-dried powder injection and sodium chloride injection were determined by the proposed method and the results agreed with the claimed values. The proposed method is much more convenient, rapid, sensitive and has a much broader linear range than other methods, such as HPLC, HPCE and UV etc. It is hopeful to contribute to the development of the studies of pharmacal imaging and the reaction mechanisms of medicines in vivo further.
		2008 Vol. 28 (06): 1317-1321 [Abstract] ( 935 ) PDF (1213 KB) ( 552 )

	1322	Study on Binding Mechanism of Meso-tetra-(3,5-Dibromo-4-Hydroxyphenyl) Porphyrin with Protein by Fluorescence Method
		YAN Mei,CHEN Xin,SUN Shu-ting,MA Hong-min,DU Bin,WEI Qin^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.032
		Studies on the binding mechanism between protein and small molecules could give us lots of useful information. For example, a detailed characterization of drug-protein binding properties was essential for understanding the function of delivery, hence, interest in the mechanism of the interaction between them has attracted much research using different methods. In the present paper, the interaction mechanism between meso-tetra-(3,5-dibromo-4-hydroxyphenyl) porphyrin [T(DBHP)P] and bovine serum albumin (BSA) was investigated using fluorescence method. Based on the mechanisms of fluorescence quenching of BSA caused by T(DBHP)P, the binding constants between T(DBHP)P and BSA were measured at different temperatures. The experiment showed that T(DBHP)P and BSA have strong interactions. The binding constants of the reaction at 27 and 48 ℃ were calculated by fluorescence method, respectively. The binding constants are K=1.30×10⁶ L·mol^-1 at 27 ℃, and K=6.32×10⁵ L·mol^-1 at 48 ℃. Because the binding constants decreased with increasing the temperature, the sort of quenching between T(DBHP)P and BSA was determined as static quenching. By the theory of Frster non-radiation energy transfer, the binding distance and the energy transfer efficiency at 27 ℃ between T(DBHP)P (accepter of energy) and BSA (donor of energy) were obtained to be 2.39 nm and 0.91, respectively. The binding distance was less than 7 nm, therefore, the interaction was similar to the non-radiation energy transfer, and the static quenching was further proved. According to the thermodynamic parameters, the main sorts of binding force between T(DBHP)P and BSA could be judged as electrostatic force when ΔG<0，ΔH<0 and ΔS>0. Using the synchronous fluorescence spectra, the effect of T(DBHP)P on the conformation of BSA was studied. The results indicated that the conformation of BSA was changed when T(DBHP)P was added, and the hydrophobic properties of the environment of residues in BSA decreased. It was proved that fluorescence quenching of BSA was induced by static quenching and non-radiation energy transfer.
		2008 Vol. 28 (06): 1322-1326 [Abstract] ( 424 ) PDF (1005 KB) ( 627 )

	1327	Fluorescence Emission Analysis of Caspase-3 Activation Induced by Xiao-Ai-Ping (XAP) inside Living Human Lung Adenocarcinoma Cells
		CHEN Tong-sheng¹,WANG Xiao-ping²,WANG Zhi-ping³,WANG Long-xiang¹,WANG Hui-ying¹,XING Da¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.007
		The CCK-8 was used to measure the inhibition effect of Xiao-Ai-Ping (XAP), a traditional medicine, on the human lung adenocarcinoma (ASTC-a-1) cells viability. The ASTC-a-1 cells expressing stably with SCAT3, a fluorescence resonance energy transfer (FRET) plasmid based on the green fluorescent protein mutants (GFPs), was verified using confocal fluorescence scanning microscopy imaging, fluorescence emission spectra and FRET acceptor photobleaching techniques. The caspase-3 activation can be monitored by the fluorescence emission spectra of SCAT3 inside living cells. The cells expressing stably with SCAT3 were cultured with XAP for 96 hours, and the fluorescence emission spectra of the SCAT3 inside living cells were measured at the time of 0, 24, 72, and 96 hours, respectively. Experimental results showed that：（1）XAP inhibited obviously the proliferation of ASTC-a-1 cells and induced the cell death. The inhibition of XAP on the cells was dose-dependent；（2）the SCAT3 inside living cells was cleaved completely 72 hours after the XAP treatment, implying that a great deal of pro-caspase-3 was activated by XAP；（3）24 hours after XAP treatment, the emission spectra of SCAT3 inside living cells cultured in DMEM without XAP for 48 and 72 hours did not change greatly, implying that XAP did not activate obviously caspase-3 within 24 hours.
		2008 Vol. 28 (06): 1327-1331 [Abstract] ( 2325 ) PDF (1074 KB) ( 617 )

	1332	Study on the Method for Rapid Determination of Oil Concentration in Water
		CUI Zhi-cheng,LIU Wen-qing,ZHAO Nan-jing,XIAO Xue,WANG Zhi-gang,ZHANG Yu-jun,SIMA Wei-chang,LIU Jian-guo,WEI Qing-nong
		DOI: 10.3964/j.issn.1000-0593.2008.06.023
		The rapid determination of oil concentration in water was investigated with three dimensional fluorescence spectra and parallel factor analysis (PARAFAC), and the influence of dissolved organic matter on the measurement of oil concentration was analyzed mainly. No.0 diesel oil and humic acid was used for measuring sample in the experiment, the fast separation of No. 0 diesel oil fluorescence spectra from the overlapped spectrum of humic acid was studied through changing humic acid concentration, the contents of No. 0 diesel oil was obtained under different humic acid simulation conditions, the maximum average error was 1.67%, and the relative standard deviation was less than 1.29%. The results showed the possibility of oil concentration fast determination with a variation of dissolved organic matter in water based on three dimensional fluorescence spectra technique and PARAFAC.
		2008 Vol. 28 (06): 1332-1335 [Abstract] ( 2510 ) PDF (1144 KB) ( 687 )

	1336	Study on the Determination of Bovine Serum Albumin Using o-Hydroxyphenylfluorone Reagent with Fluorescence Spectrophotometry
		HUANG Ying-ping¹,GU Yan²,FANG Yan-fen¹,LIU Yu-liang¹,ZHU Sheng-ji¹,LOU Guang-fu¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.027
		The reactions were studied for the determination of bovine serum albumin (BSA) using o-hydroxyphenylfluorone (o-HPF) as fluorescence probe reagent with fluorescence spectrophotometry. In the B-R medium, o-HPF reacts with BSA to form the stable complex compound. The reaction system of o-HPF and BSA was binary system, and the method for the determination of BSA was of good selectivity and stability and simplicity. The linear range of o-HPF fluorescence spectrophotometric method was 1.32-18.54 μg·mL^-1 The quenching constant and thermodynamics constant of the fluorescence effects between BSA and o-HPF were calculated. The results showed that the non-covalent binding forces were the binding force between o-HPF and BSA.
		2008 Vol. 28 (06): 1336-1339 [Abstract] ( 297 ) PDF (738 KB) ( 601 )

	1340	Fluorescence Spectra of J-Aggregates of Anionic-Cationic Cyanine Dyes
		MENG Tao¹,XU Duan-fu²,WANG Du-jin²,KANG Ling-hua⁴,LI Xiao-wei³,ZOU Jing⁴
		DOI: 10.3964/j.issn.1000-0593.2008.06.026
		In the present paper, the fluorescence spectral curves of J-aggregates of two kinds of anionic-cationic cyanine dyes adsorbed on AgIBr cubic microcrystals were measured by using fluorescence spectroscopy, and compared with the sensitivity characteristic of anionic-cationic cyanine dyes. The results show that the peaks of fluorescence spectral curves of anionic-cationic cyanine dyes were lower than that of anionic and cationic cyanine dyes, and the higher sensitivity efficiency was due to the fact that more electrons transfer to the surface of AgIBr microcrystal.
		2008 Vol. 28 (06): 1340-1342 [Abstract] ( 1925 ) PDF (743 KB) ( 577 )

	1343	Study on Temperature & EMF Co-Effects on Insulin Conformation and Biological Functions by Fluorescence and Raman Spectroscopy
		YAN Zhe,CHEN Shu-de^*,QIAO Deng-jiang
		DOI: 10.3964/j.issn.1000-0593.2008.06.024
		Our previous studies had suggested that the intercellular signal molecule might be an important target of electromagnetic fields. Insulin, an intercellule signal molecule, plays a critical role in transferring life information. The studies on effects of pulsed electric fields (PEF) on insulin molecule are meaningful for explaining the mechanism of biological effects of electromagnetic fields. The PEF, which we used, with its highest electric field (2×10⁶ V·m^-1) coupled into the insulin buffer, was about 1 V·cm^-1cm, with a repeating frequency of 50 Hz. In the present study, the changes of insulin conformation induced by PEF were studied by fluorescence spectroscopy. Insulin solution was exposed to 50 Hz PEF with different electric field intensities for 5-35 min, which caused a time-and dose-dependent decrease in fluorescence intensities of insulin. Further, insulin solution was exposed to PEF at different temperatures to investigate the effects of PEF co-operated with temperature on insulin. The results indicated that the difference in temperature (about 5 ℃) could induce conflict results，which is due to the effects of PEF co-operated with temperature rather than only to the effect of temperature. The authors calculated that the increase in temperature induced by PEF was 0.07 ℃ (less than 0.1 ℃). So the effects of PEF were scarcely explained by thermal effects, it belongs to “non-thermal effects” of electric fields. So it was concluded that temperature is a considerably important factor in “non-thermal effects” of electric fields, and the ignorance of variety of temperature probably result in the contrary conclusion. Further, Raman spectroscopy was used to investigate the details of structure of insulin treated by PEF co-operated with temperature. The results of Raman spectroscopy verified the effects of PEF co-operated with temperature on insulin. And the reductions of the S—S band intensity at 510 cm^-1, the skeletal C—C stretch band intensity at 934 cm^-1, and the content of the secondary structure of the alpha helix were observed. Both S—S linkages and alpha helix structure were important to the stabilization of insulin conformation. Modification of insulin may change the biological activity either by reducing the affinity of the hormone for the receptor or by decreasing the ability of the complex, when formed, to elicit a biological response.
		2008 Vol. 28 (06): 1343-1347 [Abstract] ( 335 ) PDF (1819 KB) ( 632 )

	1348	Spectroscopic Study on CdS Nanoparticles Prepared by Microwave Irradiation
		CHENG Wei-qing^1,2,LIU Di^1,2,YAN Zheng-yu^1,2*
		DOI: 10.3964/j.issn.1000-0593.2008.06.043
		CdS nanoparticles capped by mercaptoacetic acid have been successfully synthesized by microwave method employing thioacetamide as sulfur source, which was proved to be a simple, rapid and specific mothod compared with traditional synthetical methods, such as precipitation, sol-gel, solvo-thermal method and so on. The concrete procedure synthesizing CdS nanoparticles was as follows: Cd(NO₃)₂ (40 mL, 5 mmol·L^-1) was titrated with mercaptoacetic acid to pH 2.0, resulting in a turbid blue solution. NaOH (0.1 mol·L^-1) was then added dropwise until the pH was 7 and the solution was again colorless. While quickly stirring the solution, 40 mL of 5 mmol·L^-1 CH₃CSNH₂ was added. Subsequently, the solution was adjusted to pH 9.0 and placed in a microwave oven for 25 min with power 30%(it means that if microwave works in a 30 s regime, it works 6 s, and does not work 24 s. This is some kind of pulse regime, but the totalpower is still 100%). This kind of nanoparticles were water-soluble and symmetrical. The diameter of CdS nanoparticles which have a spherical morphology was determined to be 12 nm by transmission electron microscopy(TEM), which posess perfect uniforminty. According to literatures report, there are two kinds of emission peak: one is edge-emission peak, and the other is surface blemish emission. In contrast to edge-emission peak, the surface blemish emission shows red shift on fluorescence spectra. In the present paper, the prominent peak of CdS QDs fluorescence spectrum was located at 490 nm, the humpbacked peak caused by surface blemish of CdS nanoparticles was located at 565 nm. However, the surface blemish emission was unconspicuous, thus we can conclude that the synthetical CdS QDs possesses excellent luminescence capability and favorable structure. The size and absorption and fluorescence spectra of CdS nanoparticles at different microwave power, pH value, reaction time and different sulfur source were investigated. The result showed that the better nanoparticles could be obtained in the condition of 30% microwave power, pH 9.0 at the beginning of reaction, and the time of microwave reaction of 25 min. The synthesized nanoparticles were compared with the nanoparticles with CH₃CSNH₂, NH₂CSNH₂ and Na₂S as sulfur source. The experiment indicated that CdS nanoparticles applying CH₃CSNH₂ as sulfur source showed strong edge-emission, and blemish emission was weak, so the fluorescence quality is excellent;but CdS nanoparticles applying NH₂CSNH₂ as sulfur source showed weak edge-emission;and CdS nanoparticles applying Na₂S as sulfur source showed mainly fluorescence blemish emission. At the same time, the mercaptoacetic acid capped CdS nanoparticles were employed to study the quantitative analysis of Cu²⁺. According to the results of experiment, in a certain range of concentration(6.4-512 μg·L^-1), Cu²⁺ quenched the fluorescence intensity of mercaptoacetic acid capped CdS nanoparticles with good linearity, which can be used in the determination of trace Cu²⁺ in samples. In conclusion, this kind of method supplied a new way to study synthesizing the CdS nanoparticles.
		2008 Vol. 28 (06): 1348-1352 [Abstract] ( 1888 ) PDF (1205 KB) ( 570 )

	1353	Mechanism of Damage of DNA Induced by Carbaryl and Heavy Metal Ions
		LIU Li-shuan,WANG Xin,YANG Bao-yuan,SUN Ying^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.025
		The effect of heavy metals on the adduct of carbaryl and calf thymus DNA in vitro was studied using fluorescence and UV spectrum. The results showed that heavy metals can influence the carbaryl quenching constant and the number of binding sites, and the order of is Pb²⁺>Ag²⁺>Cu²⁺>Ni²⁺>Co²⁺>Zn²⁺>Cd²⁺>Cr³⁺. The UV spectrum study showed that the heavy metal ions can change the double helix structure of ctDNA, and the order of this ability is Pb²⁺>Cd²⁺>Ag⁺>Co²⁺ >Zn²⁺≈Cu²⁺>Ni²⁺>Cr²⁺.
		2008 Vol. 28 (06): 1353-1355 [Abstract] ( 274 ) PDF (635 KB) ( 522 )

	1356	Study on the Ultraviolet Spectra of Diacetone Acrylamide
		YE Yan-chun^1,2,TAN Hui-min¹,ZHANG Jun-liang²,GUO Yan-wen²
		DOI: 10.3964/j.issn.1000-0593.2008.06.008
		Diacetone acrylamide (DAAM) is an important monomer which can be copolymerized with other monomers, so the copolymers with different properties can be obtained. In the present paper, the ultraviolet spectra of diacetone acrylamide solutions in four different solvents (water, acetonitrile, methanol, cyclohexane) were studied, and it was found that there were two strong absorption peaks around 200 nm and 226 nm, respectively. The absorption peak around 200 nm was sensitive to the polarity of the solvent. The absorption shifted to the lower wavelength as the polarity of the solvent was increased, especially in water and acetonitrile. And the adsorption shifted to longer wavelength with the increase in the concentration. However, the other absorption peak at 226 nm remained basically stable when the concentration or the polarity of the solvent was changed. Obviously the absorption at 226 nm is reasonably considered as a characteristic peak of DAAM in the ultraviolet quantitative analysis. And the other absorption peak at 200 nm which is sensitive to the solvent and concentration can be taken to study the interactions between DAAM and solvent molecules. Also, the strength of the adsorption was affected by the polarity of the solvent.
		2008 Vol. 28 (06): 1356-1358 [Abstract] ( 779 ) PDF (755 KB) ( 510 )

	1359	Synthesis and DNA-Binding Properties of Three Compouds Containing Pyridinecarboxamide
		LIN Qiu-yue^1,2,LU Xiao-hong¹,CHEN Jian-rong^1,2,LI Liang-chao^1,2,HE Xin-qian¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.018
		N,N’-bis(2-pyridinecarboxamide)-1,2-ethane(H₂L¹), N, N’-bis(2-pyridinecarboxamide)-1,2-beneze(H₂L²) and N-phenylpyridine-2-carboxamide(HL³) were synthesized, and characterized by elemental analysis, IR and HNMR spectra. UV-visible (UV-Vis) spectra, fluorescence spectra and SERS spectra to study the interaction of the three ligands with calf thymus DNA. UV-visible (UV-Vis) spectra show that with the incremental addition of DNA, the bands of H₂L¹, H₂L² and HL³ all show Hypochromism. Meanwhile fluorescence spectra show that the addition of the three ligands to DNA pretreated with EB causes an appreciable reduction in fluorescence intensity，indicating that the ligands compete with ethidium bromide in binding to DNA, and free ethidium bromide increases. The addition of DNA causes the SERS signals of the ligands to weakened and some bands to disappeared. Based on the above experimental results, we conclude that the three ligands bind to DNA mainly through the intercalation mode. The binding constant of the three compouds K_b was calculated, 1.20×10⁴ for H₂L¹, 1.33×10⁴ for H₂L² and is 1.52×10⁴ for HL³. K_r was also calculated to be 0.67, 1.52 and 1.73 for H₂L¹, H₂L² and HL³, respectively. The value indicates that the binding of HL³ to DNA is stronger than that of H₂L¹ and H₂L², as HL³ has proper planar structure, smaller molecular volume and less steric hindrance. The three ligands can all induce the cleavage of plasmid pBR322 DNA. An increase in H₂L¹, H₂L² and HL³ concentrations causes more transformation of plasmid DNA from closed circular conformations to nicked conformations. But linear conformations have not been observed. The cleavage of plasmid pBR322 DNA caused by the three ligands is not selective.
		2008 Vol. 28 (06): 1359-1363 [Abstract] ( 1841 ) PDF (3234 KB) ( 541 )

	1364	Spectrum Study of Organochlorine Pesticides after Nano TiO₂ Photocatalytic Degradation in AgNO₃ Medium
		LI Mei-jin¹,QIU Bin¹,GUO Guang-mei³,LIU Mei-hua¹,CHEN Xi^1,2*
		DOI: 10.3964/j.issn.1000-0593.2008.06.014
		A study on a nano anatase TiO₂ production from the hydrolysis of TiCl₄ was presented. In the nano TiO₂ suspending medium, the photocatalytic behaviors for some organochlorine pesticides including α，β，γ，δ-BHC, DDT, dieldrin, dicofol and agroceres were compared and studied under UV irradiation in the air. Owing to structural difference of C—Cl in the molecule, the degradation efficiencies for the organochlorine pesticides presented an obvious difference with the order of dicofol＞dieldrin＞DDT＞agroceres and α-BHC＞γ-BHC＞δ-BHC＞β-BHC. Accordingly, the nano TiO₂ material was applied as a photocatalyzer, which catalyzed transformation of organochlorine pesticide to chlorine ion. Nanoparticle of silver chloride with a maximal absorbance at the wavelength of 260 nm were prepared in the surfactant polyvinyl alcohol solution. Organochlorine pesticides could be determined according to the concentration of silver chloride.
		2008 Vol. 28 (06): 1364-1367 [Abstract] ( 1403 ) PDF (821 KB) ( 610 )

	1368	Study on Determination of Acetamiprid and Interaction between Acetamiprid and Deoxyribonucleic Acid by Resonance Light Scattering
		DU feng-pei¹,LIU Gang¹,LUO Xiao-lin¹,HOU Shi-cong¹,LI Ke-an²,REN Li-ping,HUANG Qin¹,MAO Zhao-shu¹,JIE Nian-qin^1*
		DOI: 10.3964/j.issn.1000-0593.2008.06.013
		The interaction between acetamiprid and deoxyribonucleic acid (DNA) was used to determine acetamiprid by resonance light scattering (RLS). The RLS signals of DNA were greatly enhanced by acetamiprid in the spectrum region of 300-600 nm. The spectrum peak is around 316.0 nm. The optimum conditions: pH is 1.73;the concentration of DNA is 2.0 μg·mL^-1;the optimum addition order of reagent is acetamiprid -DNA-H₂SO₄;the reaction time is 30 min;and the linear range of the calibration curve is 0-2.25 μg·mL^-1, with the detection limit of 0.2 μg·mL^-1. The acetamiprid in river water sample was determined. The results were satisfactory, and the recovery rates were in the range of 98%-106%. The interaction mechanism of acetamiprid and DNA was discussed: the interactions between acetamiprid and nucleic acid base include electrostatic effect and π—π cumulate effect.
		2008 Vol. 28 (06): 1368-1371 [Abstract] ( 144 ) PDF (731 KB) ( 664 )

	1372	Charge-Transfer Compounds Based on TCNQ: Synthesis and Spectroscopic Properties
		WANG Peng-fei^1,2,CHEN You-cun^1*
		DOI: 10.3964/j.issn.1000-0593.2008.06.028
		Charge-transfer materials based on organic donors and acceptors have been under investigation, beginning with the first reports of conducting salts of organocyanide acceptors such as TCNQ. Charge-transfer compounds of the π-electron acceptor 7,7,8,8,-tetracyanoquinodimethane(TCNQ) show unusual electrical and magnetic properties. The form of TCNQ has a dramatic effect on the properties of the kinds of charge-transfer compounds. In order to further study the vibrational spectroscopy of the organic semiconductor, two kinds of (1∶1) charge transfer compounds of TCNQ and [RBz(4-CH₃)Py][TCNQ](R=Br(1), I(2)) were synthesized and characterized by elemental analysis, infrared spectrum and Raman spectrum. The tested results of elementary analysis of the charge transfer compounds (1) and (2) were consistent with theoretical values. The IR and Raman spectra of (1) and (2) which indicate the presence of a type of TCNQ species, general speaking, the C≡N stretching frequencies around 2 200 cm^-1, were used to determine the average charge on the TCNQ units, ν(CN)for the neutral TCNQ molecule is higher than 2 200 cm^-1), however, ν(CN) for the compounds is from 2 185 to 2 156 cm^-1, both shift to lower frequencies, which were consistent with the frequencies of the TCNQ radical anion. In conclusion, the results of IR and Raman spectrum were consistent with the TCNQ radical anion in the compounds, namely TCNQ^－.
		2008 Vol. 28 (06): 1372-1374 [Abstract] ( 1476 ) PDF (671 KB) ( 562 )

	1375	Study on the Interaction between Vincristine and Bovine Serum Albumin
		CHEN Ke-hai¹,WANG Yu-lian¹,GUO Ming³,ZHENG Xue-fang^1,2*,TANG Qian¹,MA Jun-yan¹,GAO Da-bin²
		DOI: 10.3964/j.issn.1000-0593.2008.06.033
		The interaction between vincristine (VCR) and bovine serum albumin (BSA) was investigated by UV-Vis absorption, fluorescence and circular dichroism (CD) spectra at 296, 303 and 310 K, respectively. With fluorescence quenching method, the binding constants Ka were determined to be 1.5×10⁴ L·mol^-1, 9.5×10³ L·mol^-1, 4.9×10³ L·mol^-1 and the number of binding site was 1 at three temperatures, respectively. The conformation of BSA was altered (CD data) with the reductions of α-helices from 33.5％ for free BSA to 29.7％, and with increases of β-sheet from 13.6% for free BSA to 18.4% in the presence of VCR. The thermodynamic parameters, enthalpy change (ΔH) and entropy change (ΔS), were calculated to be －62.07 kJ·mol^-1 and －129.38 J·（mol·K）^-1 respectively, according to van′t Hoff equation, which indicated that hydrogen bonds and van der walls interactions played major roles in the binding process.
		2008 Vol. 28 (06): 1375-1378 [Abstract] ( 293 ) PDF (720 KB) ( 593 )

	1379	Analysis of Speciation Distribution of Se in Mungbean During Enzymatic Hydrolization
		LI Ji-hua,ZHENG Wei-wan,ZHANG Bin,SHI Yan
		DOI: 10.3964/j.issn.1000-0593.2008.06.042
		In the present paper, selenium content in mungbean and selenium speciation distribution in mungbean during enzymatic hydrolization was investigated with AFS-230E atomic fluorescence photometer. Selenium in the decoction and enzymatic hydrolysates samples were separated into two species including primary speciation and secondary speciation. The primary speciation included the soluble and the suspended forms and was divided by 0.45 μm filter membrane. The secondary speciation included the inorganic and the organic forms and was divided by D101 macroreticular resin. The speciation parameters of selenium such as extractive rate, remain rate, residue rate, immerse-residue ratio and speciation distribution coefficients, etc in different samples were calculated. The results showed: (1) Selenium content in mungbean was 54.79 μg·g^-1 (of dry matter). (2) Over 90% selenium in mungbean was extracted by enzymatic treatment, but only 19.26% selenium came out in water when only treated by hot water. The extraction rates of Se in the process of amylase, protease and cellulase were 33.64%, 55.96 % and 5.189%, respectively. It was inferred that most selenium was in conjugate or complexation form in mungbean protein . (3) The distribution coefficient of selenium in organic form was 59.87% in the total enzymatic product and 3.64% in the mungbean soup. Organic form distribution coefficients of selenium in amylase and protease hydrolysates were 15.51% and 44.36%, respectively. No organic selenium was detected in cellulase hydrolysate. It was inferred that selenium was in complexation form in mungbean cellulose. All the results showed that enzymatic hydrolization treatment did not only improve the total content of selenium greatly, but also materially improved the organic form content of selenium in water. The recovery for the method was 97.8% and RSD was 1.1% (n=11).
		2008 Vol. 28 (06): 1379-1382 [Abstract] ( 1270 ) PDF (654 KB) ( 570 )

	1383	Simultaneous Analysis of Trace Cu²⁺, Ca²⁺ and Zn²⁺ in Surface Water from Yangtze and Jialing River with Kalman Filter-Spectrophotometry
		LIU Xin-an^1,2,DING Yun-shong²,LUO Yan-feng³
		DOI: 10.3964/j.issn.1000-0593.2008.06.045
		1-(2-pyridine azo)-2-naphthol(PAN) is one of color reagent to determine the concentration of many trace metal ions. The analyzing conditions of PAN chelating reaction with three metal ions such as Cu²⁺, Cd²⁺ and Zn²⁺, the spectral properties at maximum absorption wavelength of these chelate compounds, pH effect and reaction time and so on were studied. Combining with Kalman filter algorithm and spectrophotometric simultaneously determining on-line technology the water samples containing the three metal ion compounds chelated with PAN from our laboratory, Yangtze Rive and Jialing River were analyzed quantitatively under optimal analysis condition, and the recovery is between 90.2%-106% for samples of laboratory. The analysis results for real samples from Yangtze Rive and Jialing River by the Kalman filtering algorithm compared with the corresponding pollution data from the governmental water quality monitoring sites at same sampling sites have well consistency so that the method could be directly, conveniently used for monitoring quantificationally real samples containing multimetal ions in various surface water of rivers simultaneously.
		2008 Vol. 28 (06): 1383-1386 [Abstract] ( 1782 ) PDF (600 KB) ( 517 )

	1387	Kinetic Spectrophotometric Determination of Iodate in Iodized Salt Samples
		WANG Yong,NI Yong-nian^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.034
		A kinetic spectrophotometric method for the determination of iodate based on consecutive reactions was proposed. The method was based on the kinetic process of the analytes which react with starch-iodide in the presence of sodium chloride in sulfuric acid medium. It was found that the intermediate triiodide ion was produced in the consecutive reactions and the three peak wavelengths, 291, 354 and 585 nm, were obtained in the whole reaction process. And then the three peak wavelengths were chosen as the optimization conditions. In the reaction time of 180 s, the obtained linear calibration concentration ranges at the three peak wavelengths under the optimized conditions were 0.1-1.2, 0.05-1.2 and 0.1-1.2 μg·mL^-1, respectively, and the detection limits were 0.047, 0.027 and 0.048 μg·mL^-1, respectively. As there were the widest linear range and the lowest detection limit at the peak wavelength 354 nm, the wavelength was chosen for the quantitive ananlysis of iodate. At the same time, the method was successfully applied to the determination of iodate in iodized salt samples.
		2008 Vol. 28 (06): 1387-1389 [Abstract] ( 1838 ) PDF (611 KB) ( 675 )

	1390	Correction of Spectral Interferences with Mutual Interference Coefficient Matrix for Determination of Impurities in Bi-Based Superconductor Powder by Inductively Coupled Plasma Emission Spectrometry
		BAO Rui¹,LI Jian-qiang^1*,JI Chun-hong¹,FAN Hui-li¹,SONG Xiu-hua²,CHEN Shan-shan²
		DOI: 10.3964/j.issn.1000-0593.2008.06.049
		In the present paper a method was proposed for the determination of Fe, Cr, Ni, Si, Al and Ba in Bi-based superconductor powder (BSCCO, Bi_2－xPbxSr₂Ca2Cu₃O₈) by inductively coupled plasma atomic emission spectrometry(ICP-AES). The operation parameters for ICP-AES were optimized, and the influences of acid kind and concentration were examined. The interferences of matrix elements Bi, Sr, Pb, Ca and Cu in Bi-based superconductor powder on the determination of impurities were studied systematically. The interference coefficients of Bi, Sr, Pb, Ca and Cu were obtained for each target elements respectively, and the mutual interferences matrix was constituted with the above coefficients. The equated concentrations of background from matrix elements were calculated by interferences coefficients matrix and concentrations of Bi, Sr, Pb, Ca and Cu using Gaussian elimination with full pivoting method. Then the concentrations of impurities were obtained by calculation of differences. By means of the mutual interference coefficients matrix, the artificial sample was determined for the target elements with the recovery coefficient of 99.5%-100.5%. The superconductor powers were analysed with satisfactory results also, and the results were identical with the reference values from ICP-MS.
		2008 Vol. 28 (06): 1390-1393 [Abstract] ( 2307 ) PDF (454 KB) ( 572 )

	1394	Determination of Trace Elements in Mongolian Medicine Curing Hyperlipidemia Disease by ICP-AES
		E Er-deng-sang¹,BA Tu¹,JIA Mei-lin¹,WU Lan-tu-ya²
		DOI: 10.3964/j.issn.1000-0593.2008.06.015
		During the study of the Mongolian medicine，we found that the Mongolian medicine contains great amount and a variety of trace elements needed for human body, but the heavy metals are very little. A method for the determination of Ca, Cu, Zn, Fe, Mg, Mn and Pb in the Mongolian medicine. (1^# the morning medicine, 2^# the noon medicine and 3^# the evening medicine.) by ICP-AES with microwave，digestion was studied. The recoveries of standard addition are in the range of 94.63%-106.40%. The relative standard deviation is ≤3.41, and detection limit is in the range of ≤0.009 μg·L^-1. The results show that 1^#，2^# and 3^# are different kinds of medicine with some difference in the trace elements quantity, but can cure hyperlipidemia disease by their combination.
		2008 Vol. 28 (06): 1394-1397 [Abstract] ( 256 ) PDF (549 KB) ( 639 )

	1398	Application of ICP-MS to the Detection of 22 Elements in Transgenic Soybean Oil
		WEI Zhen-lin¹,SHEN Lin²,RUI Yu-kui^3*,JIAO Chuan-zhen¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.012
		With the rapid development of transgenic food, more and more transgenic food has been pouring into the market, and much attention has been paid to the edible safety of transgenic food. Transgenic soybean oils were studied by ICP-MS to detect 22 kinds of elements. The results showed that the contents of 7 kinds of macroelements range from 0.13 to 12.52 μg·g^－1 in transgenic soybean oils, the range of the rest 15 kinds of microelements is from 0.15 ng·g^－1 to 700.00 ng·g^－1. The sequence of macroelement concentration is Ca>Na>K>Mg>Al>P>Si. There are 5 kinds of micoelements whose concentrations were higher than 200 ng·g^－1, including Zn>Ba>Cr>Fe>Ti, especially Zn, Ba, Cr and Fe.
		2008 Vol. 28 (06): 1398-1399 [Abstract] ( 615 ) PDF (255 KB) ( 662 )

	1400	Determination of Trace Elements and Heavy Metals in Spaceflight Achyranthes
		RUI Yu-kui¹,LI Jin-gui^2*
		DOI: 10.3964/j.issn.1000-0593.2008.06.052
		Concentration of trace elements and heavy metals is an important aspect to appraise the quality of Chinese traditional medicine. Seven kinds of trace elements and five kinds of heavy metals in spaceflight achyranthes were analyzed by the method of ICP-MS. The results showed that spaceflight achyranthes contained many wholesome elements, such as Ca, Fe, Zn, Mn, Cu, Se and Mo, whose concentrations are 9 182.252 μg·g^-1·DW，310.5 μg·g^-1·DW，24.718 μg·g^-1·DW，18 416.97 ng·g^-1·DW，5 518.97 ng·g^-1·DW，1 747.692 ng·g^-1·DW and 211.87 ng·g^-1·DW respectively. But the content of heavy metals is also high, as the concentrations of As，Pb，Hg，Cd and Cr are 514.332 ng·g^-1·DW，1 657.65 ng·g^-1·DW，13.212 ng·g^-1·DW，49.22 ng·g^-1·DW and 922.038 ng·g^-1·DW respectively, which accords with the relevant standard.
		2008 Vol. 28 (06): 1400-1402 [Abstract] ( 1428 ) PDF (310 KB) ( 571 )

	1403	Application of ICP-MS to Detection of Trace Elements and Heavy Metals in Different Kinds of Honey
		CHEN Lan-zhen¹,RUI Yu-kui^2,ZHAO Jing^1,YE Zhi-hua³,XUE Xiao-feng¹,WANG Peng¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.009
		Honey contains abundant trace elements, which are important nutritional elements for human health, but the difference between different species has not been reported. Seven kinds of trace elements and five kinds of heavy metals in different honey species were analyzed by the method of ICP-MS. The results showed that honey contained many wholesome elements, such as Ca, Fe, Zn, Mn, Cu, Se and Mo, but there was great difference between different species. The highest concentrations of Ca, Fe, Zn, Mn, Cu, Se and Mo were 132.79 μg·g^-1·FW (jujube flower honey), 24.38 μg·g^-1·FW (medlar flower honey), 4.60 μg·g^-1·FW (balsam pear flower honey), 2 930.10 ng·g^-1·FW (balsam pear flower honey), 480.02 ng·g^-1·FW (lychee flower honey), 29.39 ng·g^-1·FW (lychee flower honey) and 3.45 ng·g^-1·FW (medlar flower honey) respectively. Honey contains little heavy metals, the concentrations of As and Pb are below 30 ng·g^-1·FW, and those of Hg, Cd and Cr are not higher than 10 ng·g^-1·FW. The conclusion is that honey is a wholesome and safe food.
		2008 Vol. 28 (06): 1403-1405 [Abstract] ( 871 ) PDF (291 KB) ( 660 )

	1406	Determination of Trace Chromium in Rock Samples by Graphite Furnace-AAS after Microsphere Phase Separation Extraction
		CHAI Xin-na¹,SHUAI Qin^1*,LU Ai-min²,YAO Qiu-yue¹,LIU Xian-guo¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.019
		A new method for the determination of trace chromium in geological samples by graphite furnace atomic absorption spectrometry (GFAAS) with microsphere phase separation extraction was developed. With the existence of cosolvent of ethanol and solvent of 1-amylalcohol, the diphenylcarbazide reacted with Cr to form a complex in a homogenous phase. Then the complex was separated out with microsphere from the homogenous phase after a little water was added in the system. The operating conditions for phase separation and the heating program of graphite furnace were experimented and optimized. The interference of co-existent ions was studied. The results indicated that the microsphere phase separation extraction can be used to separate and extract the analyte, and also the microsphere can be used as the matrix modifier in the heating program of graphite furnace. As the cosolvent, the dosage of ethanol was about 0.2-0.5 times of the volume of water with the existence of 0.2-1.5 mL 1-amylalcohol. Under the optimum conditions, the linear range of the method was 0-10 μg·L^-1 and the detection limit was 0.057 μg·L^-1 with the relative standard deviation (RSD) of 3.3%(n=11). The concentration factor was 10 with 15 mL of water and 1.5 mL of 1-amylalcohol. The method has been applied to determine the concentration of Cr in geological samples and the analytical results are in agreement with the certified values.
		2008 Vol. 28 (06): 1406-1409 [Abstract] ( 2637 ) PDF (758 KB) ( 598 )

	1410	Selection of Matrix Modifier for GF-AAS Determination of Trace Lead in Soil Watered with Waste Water and Its Application
		SHAWKET Abliz¹,SANIYA Tohti²,ABLIZ Yimit¹,WANG Ji-de¹,SHI Rui-fen¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.020
		The rapid and direct method of selection of the matrix modifier for the determination of trace lead in soil watered with waste water by graphite furnace atomic absorption spectrometry under the best matrix modifier selected has been developed. The effect of the matrix modifiers including NH₄H₂PO₄,(NH₄)₃PO₄, NH₄CI, Pd-Mg, NH₄H₂PO₄+MgNO₃+NH₄NO₃ etc. was determined by using graphite furnace atomic absorption spectroscopy. The results showed that NH₄H₂PO₄ is the best matrix modifier for the determination of lead in soil watered with waste water, and the content of lead was determined by using 4.0 mg·L^-1 NH₄H₂PO₄ as a matrix modifier, ashing and atomization temperature of 850 ℃ and 1 600 ℃, respectively, and rectifying background. The relative standard deviation of the method was 2.6%, and the recovery was in the range of 92.4%-104%.
		2008 Vol. 28 (06): 1410-1412 [Abstract] ( 2077 ) PDF (553 KB) ( 603 )

	1413	Determination of Aluminum in Sediments by Atomic Absorption Spectrophotometer without FIA Spectrophotometric Analysis
		ZHAO Zhen-yi,HAN Guang-xi,SONG Xi-ming,LUO Zhi-xiong
		DOI: 10.3964/j.issn.1000-0593.2008.06.016
		To search for a new method of determining, we developed a new flow injection analyzer, applied to the atomic absorption spectrophotometer, relying on it without flame in place of visible spectrophotometer, and studied the appropriate condition for the determination of aluminum in sediments, thus built up a kind of new analytical test technique. Three peak and two valley absorption values (A₁, A₂, A₃, A₄ and A₅) can be continuously obtained simultaneously that all can be used for quantitative analysis, then we discussed its theory and experiment technique. Based on the additivity of absorbance (A=A₁+A₂+A₃+A₄+A₅), the sensitivity of FIA is enhanced, and its precision and linear relation are also good, raising the efficiency of AAS. The simple method has been applied to determining Al in sediments, and the results are satisfactory.
		2008 Vol. 28 (06): 1413-1415 [Abstract] ( 1858 ) PDF (686 KB) ( 618 )

	1416	Analysis of the Microelements Contents in Melons and Fruits of Xinjiang
		ZHENG Chun-xia,LUO Yan-li,SHENG Jian-dong^*,WANG Ling,ZHENG Chang-chun
		DOI: 10.3964/j.issn.1000-0593.2008.06.017
		Through the atom absorption and emission spectrum analysis, it is detected 8 trace elements contents in eleven species of melons and fruits in Xinjiang. On comparative analysis with biological standard of China, it is found that the zinc quantity in apples is 66.75 mg·kg^-1, the strontium quantity in jujubes is 8.62 mg·kg^-1 and Chinese-date contains strontium 8.62 mg·kg^-1 in Hetian area;and that in the Kuerle area the pomegranate is potassium 687 mg · kg, in Hami Territory Chinese-date contains manganese, zinc, strontium, calcium, iron, potassium and nickel, all of them are more over the national biological standard. The contents of copper in eleven species of melons and fruits are lower than the biological standard of China. The average contents of 8 kind microelement in the pomegranate of Kuerle, in the apples of Hetian, the Chinese-date of Hami are very high (respectively to be 91.82, 121.5 and 275.3 mg·kg-1), and in the watermelon of Wujiaqu, the pericarp (54.19 mg·kg^-1) take place higher than in the pulp (48.69 mg·kg^-1) by 1.11 times. The result can provides the conference for studies of melons and fruits foodstuff studies in Xinjiang.
		2008 Vol. 28 (06): 1416-1419 [Abstract] ( 2649 ) PDF (558 KB) ( 521 )

	1420	A Study on the NMR Spectrum of Methyl-Ofloxacin
		GAO Xiu-xiang¹,QI Jian¹,ZHAO Mei-xian²,TU Guang-zhong³,AN Dong-ge³,XU Yi-zhuang^1*,WU Jin-guang¹
		DOI: 10.3964/j.issn.1000-0593.2008.06.010
		Ofloxacin ((±)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid) is a totally synthetic fluoroquinolone antimicrobial agent with a broad spectrum of activity against Gram-positive and Gram-negative bacteria and atypical pathogens such as Mycoplasma, Chlamydia and Legionella. Even though it is widely used for the treatment of gastrointestinal, pulmonary, urinary, and other infections, the comprehensive mechanism of action at molecular level has not been known so far. It is very important to understand the structural characteristics of the drug and the effects that are caused by the environments. With the purpose of deeply investigating the structure of Ofloxacin, an analog of Ofloxacin, Methyl-Ofloxacin (Me-OFL), was synthesized by methylation of 4’N in piperazine ring from Ofloxacin with CH₃I. Then appropriate Me-OFL was dissolved in DCl/D₂O and NaOH/D₂O to prepare corresponding acidic and alkaline solutions. Systematic NMR spectroscopic investigation on Me-OFL in both acidic and alkaline solution was conducted using quantitative ¹H and ¹³C spectra, DEPT, HSQC together with HMBC techniques. The spectra were recorded with Bruker AM-300 spectrometer and DRX500 spectrometer. Chemical shifts have been given in values referred to dioxane (δ_H=3.7, δ_C=67.8). Complete assignments on 1H and ¹³C signals of Me-OFL were obtained in different pH environments where the coupling constant between ¹³C and ¹⁹F was found to be very helpful for the assignment of aromatic ¹³C signals. A comprehensive comparison between the ¹H, ¹³C chemical shifts, together with the structural transformation in acidic and alkaline solutions was made and discussed in details. Due to the formation of hydrogen bond between COOH and CO, the COOH and aromatic ring are in the same plane. As a result, a weak O…H—C hydrogen bond forms between CO from the carboxyl group and 5-H from aromatic ring. In alkaline solution, the deprivation of H⁺ from COOH destroys not only the hydrogen bond between COOH and carbonyl group but also the weak hydrogen between the CO from COOH and 5H. As a result, the 5H exhibited remarkable shift toward high field (1.02). Meanwhile, the chemical shift of 6C, 13C, 7C, 15C also exhibited remarkable shift to low field at 12.04, 7.46, 4.33, 2.88 respectively. Such variations were related to the changes of p electrons from carboxyl group caused by the transformation between the carboxyl group and the carboxylate group in different pH environments. Comparison of δ_H，δ_C data between Me-OFL and OFL in acidic solution and OFL in alkaline was made. In Me-OFL acidic solution, the chemical shift of 3’C，5’C，7’C，8’C also exhibited remarkable shift to low field at 6.66-7.32 respectively, the chemical shift of 2’C and 6’C also exhibited remarkable shift to high field 6.04. In OFL acidic solution, the chemical shift of 2’C, 3’C, 5’C, 6’C, 7’C, 8’C also exhibited remarkable shift to high field within 2.39, Comparison between the protonation and the methylation on the 4’N atom from the piperazine ring was also made. The distribution of positive charge also showed difference. When protonation occurred on the piperazine ring, the positive charge was on the proton connected with 4’N. However, if methylation occurred, the positive charge is on the 4’-N atom.
		2008 Vol. 28 (06): 1420-1425 [Abstract] ( 1950 ) PDF (1112 KB) ( 527 )

	1426	X-Ray Hardening Correction for ICT in Testing Workpiece
		PENG Guang-han^1,2,CAI Xin-hua¹,HAN Zhong³,YANG Xue-heng³
		DOI: 10.3964/j.issn.1000-0593.2008.06.021
		Since energy spectrum of X-ray is polychromatic source in X-ray industrial computerized tomography, the variation of attenuation coefficient with energy leads to the lower energy of X-ray radiation being absorbed preferentially when X-ray is transmitting the materials. And the higher the energy of X-ray, the lower the attenuation coefficient of X-ray. With the increase in the X-ray transmission thickness, it becomes easier for the X-ray to transmit the matter. Thus, the phenomenon of energy spectrum hardening of X-ray takes place, resulting from the interaction between X-ray and the materials. This results in false images in the reconstruction of X-ray industrial computerized tomography. Therefore, hardening correction of energy spectrum of X-ray has to be done. In the present paper, not only is the hardening phenomenon of X-ray transmitting the materials analyzed, but also the relation between the X-ray beam sum and the transmission thickness of X-ray is discussed. And according to the Beer law and the characteristics of interaction when X-ray is transmitting material, and by getting the data of X-ray beam sum, the relation equation is fitted between the X-ray beam sum and X-ray transmission thickness. Then, the relation and the method of equivalence are carried out for X-ray beam sum being corrected. Finally, the equivalent and monochromatic attenuation coefficient fitted value for X-ray transmitting the material is reasoned out. The attenuation coefficient fitted value is used for product back-projection image reconstruction in X-ray industrial computerized tomography. Thus, the effect caused by X-ray beam hardening is wiped off effectively in X-ray industrial computerized tomography.
		2008 Vol. 28 (06): 1426-1429 [Abstract] ( 484 ) PDF (434 KB) ( 529 )

	1430	Determination of 12 Elements In Coal Ash by X-Ray Fluorescence Spectrometry
		SONG Yi,GUO Fen,GU Song-hai^*
		DOI: 10.3964/j.issn.1000-0593.2008.06.011
		A method for the determination of SiO₂, Al₂O₃, Fe₂O₃, CaO, SO₃, TiO₂, K₂O, Na₂O, P₂O₅, MgO, MnO and BaO in coal ash by X-ray fluorescence spectrometry with melt sample preparation was developed. This method solved the problems of determination accuracy of S by using the 12∶22 mix flux and oxide to lower the melt temperature. Using the soil standard sample and mixing the soil standard sample and coal ash standard sample solved the problem that there are not enough standard samples for coal ash analysis by XRF. The accuracy and precision of this method are acceptable, and the results are comparable to the those obtained by wet chemical method.
		2008 Vol. 28 (06): 1430-1434 [Abstract] ( 654 ) PDF (660 KB) ( 642 )

	1435	A Method for Automatic Recognition of Stellar Spectra Based on Feature Matching of Spectral Lines
		LIU Zhong-tian¹,QIU Kuan-min¹,ZHAO Rui-zhen²
		DOI: 10.3964/j.issn.1000-0593.2008.06.022
		The LAMOST project, the world’s largest sky survey project being implemented in China, urgently needs an automatic stars recognition system. The present paper presents a method for automatic recognition of stellar spectra based on feature matching of spectral lines. This method consists of three main steps: First, the features of spectral lines!in the observed spectra are extracted using the wavelet transform. Then, the correlations between the extracted features and the feature templates of the stellar spectral lines are computed. Finally, based on the results of the former step, the stellar spectra can be recognized. The extensive experiments with real observed spectra from the SDSS DR4 show that the method can robustly recognize stellar spectra, and the correct rate of this method is as high as 96.7%. This method is designed to automatically recognize stellar spectra with relative flux and low signal-to-noise ratio, which is applicable to the LAMOST data and helps in the structure study of stars and galaxy etc.
		2008 Vol. 28 (06): 1435-1438 [Abstract] ( 1268 ) PDF (2216 KB) ( 780 )

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