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2008 Vol. 28, No. 04 Published: 2008-04-29

光谱学与光谱分析

	721	Terahertz Spectroscopic Investigation of Crystalline β-D-Galactopyranose
		ZHANG Tong-jun^1,2,CAI Jin-hui²,ZHOU Ze-kui²
		DOI: 10.3964/j.issn.1000-0593.2008.04.001
		In order to deeply understand the spectral characteristics of β-D-galactopyranose in the terahertz region, terahertz time-domain spectroscopy was used to measure the absorption coefficient and refractive index in the frequency range 0.3-3.0THz at room temperature, and Fourier transform infrared spectroscopy was also used to obtain the absorption spectrum between 1.5 and 19.5 THz. In parallel with the experimental study, the 6-311+G^** basis set and density functional theory(DFT) were applied to obtain the structure and vibrational frequencies of the isolated β-D-galactopyranose molecule at in phase. The observed vibrational spectra were assigned according to the DFT calculations. Results show that the theoretical calculations are in good agreement with the experimental data except somewhat blue shifts due to the intermolecular interactions. The observed resonances at the high frequency above 6 THz originate from distinct intra-molecular vibrational modes, while at the low frequency below 6 THz the observed resonances are dominated by vibrations of hydrogen bonds between the molecules or phonon modes. The comparison of experimental and theoretical studies shows that far-infrared absorption features are highly sensitive to the structure and spatial arrangement of molecules.
		2008 Vol. 28 (04): 721-725 [Abstract] ( 2571 ) PDF (1064 KB) ( 583 )

	726	Line Intensities of ν₂ Perpendicular Band and the Change of Intensities with Temperature for H¹²C¹⁴N
		SONG Xiao-shu^1,2,CHENG Xin-lu²,YANG Xiang-dong^2*,LI De-hua³,GE Su-hong²
		DOI: 10.3964/j.issn.1000-0593.2008.04.003
		The total internal partition sums (TIPS) were calculated for H¹²C¹⁴N with the product approximation. For rotational partition sums Q_rot, the centrifugal distortion corrections were taken into account. The calculation method for the vibrational partition sums Q_vib is the harmonic oscillator approximation. The line intensities of ν_２ ⊥ band (0110-0000 transition) of H¹²C¹⁴N were calculated at normal temperatures and several high temperatures by using the calculated partition functions and experimental transition moment squared and Herman-Waills factor coefficients. Results showed that our line intensities data at 296 and 3 000 K are in excellent agreement with the data in HITRAN, which provide a strong support for the calculations of partition function and line intensity at high temperature. Thereby, the line intensities and spectral simulations of ν_２ ⊥ band at the higher temperatures 4 000 and 5 000 K were presented and the chang in line intensities with the temperature was discussed. For those transitions corresponding to rotational quantum number J≥32 (including P, Q and R branch), the line intensities increase when temperature gradually increase from 296 K. The line intensities are up to the largest at around 1000 K and then weaken rapidly. For J＜32 (also including P, Q and R branch), the line intensities are the largest at 296 K and then weaken rapidly as temperature gradually increase.
		2008 Vol. 28 (04): 726-730 [Abstract] ( 2963 ) PDF (1047 KB) ( 456 )

	731	Emission Spectroscopy Diagnostics of Plasma Electron Temperature
		WU Rong^1,2,LI Yan^1*,ZHU Shun-guan¹,FENG Hong-yan¹,ZHANG Lin¹,WANG Jun-de¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.034
		Electron temperature is one of the important parameters of plasma. It is very difficult to measure the electron temperature exactly and instantly owing to its complexity during discharge. As a plasma diagnostics technique，emission spectroscopy is widely applied in the study and diagnosis of any kind of plasma，because of its simple instrument system，noninterference of measurement，high sensitivity and fast responsibility. In the present paper，some methods for plasma electron temperature diagnosis，such as two lines method，multiline slope method，isoelectronic line method，Saha-Boltzmann equation，absolute intensity method，were introduced. And the applications of these methods were reviewed to provide reference for choosing appropriate methods in practice.
		2008 Vol. 28 (04): 731-735 [Abstract] ( 1425 ) PDF (556 KB) ( 749 )

	736	Investigation on the Delay Time of Coal Experiment by Laser-Induced Breakdown Spectroscopy
		LI Jie¹,LU Ji-dong^1*,XIE Cheng-li¹,LIN Zhao-xiang²,ZHANG Wen-yan²,LI Yong¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.004
		Laser-induced breakdown spectroscopy is a new technology of elementary analysis, and it will be used in coal analysis. The delay time of signal is an important parameter of spectral analysis. A LIBS system was set up and three kinds of coal (Jiangxipingxiang coal, Shanxixishan coal and Guizhoupingzhai coal) were chosen for this investigation. The spectra in the range of 240 to 250 nm and 275 to 290 nm of the each three coal samples are shown and they record several spectral lines of components such as C, Mg and Si according to the NIST database. The temporal evolution of SNR of spectral line was obtained, and the value of SNR increased with the time delay, then decayed. The temporal evolution of SNR was different as the coal, element and spectral line differs. Finally, optimum delay time of each spectral lines of elements in the coal samples was calculated according to the biggest value of signal-to-noise ratio, and the relation between the characteristic of coal, element, spectral line and the optimum delay time was analyzed.
		2008 Vol. 28 (04): 736-739 [Abstract] ( 419 ) PDF (928 KB) ( 492 )

	740	Investigation on Performance Enhancement of Bulk Heterojunction Organic Solar Cells
		SU Meng-chan¹,YI Li-xin¹,WANG Yang^2,3,SHI Yu-meng¹,LIANG Chun-jun^1*
		DOI: 10.3964/j.issn.1000-0593.2008.04.007
		Four organic solar cells with the different structures were fabricated. The structures are Device1 ITO/LiF/PEDOT∶PSS/MEH-PPV/C₆₀/Al, Device 2 ITO/PEDOT∶PSS/MEH-PPV/C₆₀/Al, Device 3 ITO/LiF/PEDOT∶PSS/MEH-PPV ∶C₆₀/C₆₀/Al and Device 4 ITO/PEDOT∶PSS/MEH-PPV∶C₆₀/C₆₀/Al. Then we compared the current-voltage (I-V) characteristics of these devices and found that the insertion of a thin LiF layer between the ITO electrode and the PEDOT∶PSS layer resulted in much improved device performance. The short-circuit current density (J_SC) and fill factor (FF) of Device 1 were enhanced by 74% and 31%, respectively as compared to those of Device 2. The short-circuit current density (J_SC) of Device 3 is about 1.4 times as large as that of Device 4. The increased solar cell performance mostly can be attributed to the fact that the hole transport to the anode can be effectively suppressed by a thin LiF layer, and the thin LiF layer between the ITO electrode and the PEDOT∶PSS layer can form better interface properties. Hence, such change in structure of solar cells improves the performance of the organic solar cells effectively.
		2008 Vol. 28 (04): 740-744 [Abstract] ( 303 ) PDF (1063 KB) ( 530 )

	745	Spectral Characteristics of Different Discharge Modes in Air Dielectric Barrier Discharge
		DONG Li-fang,LI Li-chun,QI Yu-yan,LI Xue-chen,GAO Rui-ling,FAN Wei-li
		DOI: 10.3964/j.issn.1000-0593.2008.04.035
		The electron energy in the transition from streamer discharge to glow-like discharge in dielectric barrier discharge in air was investigated by using emission spectra .The vibrational temperature was measured with the N₂ second positive band (C³Π_u→B³Π_g) of the emission spectrum. The average electron energy was investigated from the relative intensity of the nitrogen molecular ion line at 391.4 nm and the nitrogen molecular line at 337.1 nm. It was found that the vibrational temperature and the relative intensity of nitrogen molecular ion line at 391.4 nm increased abruptly in the transition from streamer discharge to glow-like discharge. It was also found that the pressure for the transition pressure from streamer discharge to glow-like discharge changed with different gap distances, but the product of the transition pressure and gas gap width remained constant.
		2008 Vol. 28 (04): 745-747 [Abstract] ( 797 ) PDF (730 KB) ( 645 )

	748	Influence of Nitrogen Doping on Electron Structure and Optical Properties of Amorphous Carbon Thin Films
		NIE Guo-zheng^1,2, ZOU Dai-feng^1,2,YANG Bing-chu²,LI Hong-jian²
		DOI: 10.3964/j.issn.1000-0593.2008.04.002
		Nitrogen doped amorphous carbon (a-C∶N) thin films were prepared by DC magnetron sputtering. The films were investigated by AES, UV-Vis and ellipsometer. A parameter ‘D’ defined as the distance between the maximum of positive going excursion and the minimum of negative going excursion was calculated in the derivative AES spectra. The values of ‘D’ were used to calculate the percentage of sp² hybrid bonds. The optical transmission and the optical band gap of the films were characterized by an UV-Vis spectrophotometer. The results showed that the optical band gap decreased and then increased with the increase of N₂ gas source. The transmission and refractive index changed in reverse order. It was demonstrated that the thin film with low percentage of nitrogen was beneficial to the formation of sp³ hybrid bonds and caused the optical band gap of the thin film to increase. As a result, the thin film should be prepared under low percentage of nitrogen pressure to ensure that it possesses fine optical properties.
		2008 Vol. 28 (04): 748-751 [Abstract] ( 1273 ) PDF (1061 KB) ( 538 )

	752	Study of Photochemically Converted PPV Films
		CAO Hua-yu,CHEN Zhi-jian^,XIAO Li-xin,LIU Zhen-gang,ZHENG Ming-jie,Qü Bo,GONG Qi-huang^
		DOI: 10.3964/j.issn.1000-0593.2008.04.040
		The authors present photoluminescence(PL) and Raman spectra of PPV converted in vacuum by ultraviolet(UV) irradiation which indicate partial conjugation similar to thermally converted poly(p-phenylene vinylene)(PPV). The authors have fabricated OLEDs based on photo-converted PPV. Though the electroluminescence (EL) spectra are poor, doped PPV-based OLED devices are achieved.
		2008 Vol. 28 (04): 752-754 [Abstract] ( 1807 ) PDF (683 KB) ( 573 )

	755	Effects of Sb³⁺ on the Luminescent Properties of Tb³⁺ Doped Silicate Glass
		ZHANG Jun-cheng,GU Mu^*,HUANG Shi-ming,SUN Xin-yuan,LIU Xiao-lin,LIU Bo,NI Chen
		DOI: 10.3964/j.issn.1000-0593.2008.04.005
		The Sb³⁺-doped silicate glasses, Tb³⁺-doped silicate glasses, and Sb³⁺ and Tb³⁺ co-doped silicate glasses were synthesized by high-temperature melting method, and their spectral properties were analyzed. The effects of Sb₂O₃ added as a fining agent on the luminescent properties of Tb³⁺-doped silicate glasses were studied with excitation spectra, emission spectra and decay time. The results show that there is energy transfer from Sb³⁺ ions to Tb³⁺ ions in the Sb³⁺ and Tb³⁺ co-doped silicate glasses under UV excitation, but the energy transfer efficiency between them is quite low. The energy transfer takes place between the ³P₁ energy level of Sb³⁺ ions and the ⁵D₃ energy level of Tb³⁺ ions in the Sb³⁺ and Tb³⁺ co-doped silicate glasses, and the way of the energy transfer from Sb³⁺ ions to Tb³⁺ ions is nonradiative energy resonance transfer. Meanwhile, introducing Sb₂O₃ used as a fining agent will reduce the excitation intensity of Tb³⁺ ions in the silicate glasses in the overlap excitation region of both Sb³⁺ ions and Tb³⁺ ions, which corresponds to the region from 200 to 350 nm. The reduction in the excitation intensity of Tb³⁺ ions caused by introducing Sb³⁺ ions is so evident that it can not be compensated by the energy transfer from Sb³⁺ ions to Tb³⁺ ions. Therefore, the negative effects of Sb³⁺ ions on the luminescent properties of Tb³⁺ ions in silicate glasses should be measured when Sb₂O₃ is planned to be used as a fining agent in Tb³⁺-doped silicate glasses.
		2008 Vol. 28 (04): 755-759 [Abstract] ( 3146 ) PDF (1191 KB) ( 544 )

	760	White Organic Light Emitting Device with Dyestuff DCJTB Blended in Polymer
		ZHANG Yan-fei,XU Zheng^*,ZHANG Fu-jun,WANG Yong,ZHAO Su-ling
		DOI: 10.3964/j.issn.1000-0593.2008.04.038
		The Alq₃ and DCJTB were blended with poly (N-vinylcarbazole) (PVK) in different weight ratios and spin coated into films. Multilayer devices with the light emitting layer PVK∶ Alq₃: DCJTB were fabricated, and their structure was ITO/ PVK∶Alq₃∶DCJTB/ BCP/Alq₃/LiF/Al in which BCP and Alq₃ were employed as the hole-blocking and electron-transporting layers respectively, PVK is the blue light-emitting as well as hole-transporting layer. The mass proportion of PVK relative to Alq₃ was tuned while the quality ratio of PVK to DCJTB remained (100∶1). Finally, fairly pure and stabile white emission was achieved when PVK∶Alq₃∶DCJTB was 100∶5∶1. The CIE coordinate was (0.33, 0.36) at 14 V, which is very stable at various biases (10-14 V).
		2008 Vol. 28 (04): 760-762 [Abstract] ( 1099 ) PDF (836 KB) ( 512 )

	763	Characteristic of Optical Emission Spectrum in Electron-Assisted Chemical Vapor Deposition of Diamond
		WANG Zhi-jun,DONG Li-fang,LI Pan-lai,SHANG Yong
		DOI: 10.3964/j.issn.1000-0593.2008.04.039
		The optical emission process of atomic hydrogen (H_α, H_β, H_γ), atomic carbon C(2p3s2p²∶λ=165.7 nm) and radical CH(A²Δ→X²Π∶λ=420-440 nm) in diamond film growth by electron-assisted chemical vapor deposition (EACVD) from a gas mixture of CH₄ and H₂ was studied by using Monte-Carlo simulation. The variation of the emission lines with gas pressure (0.1-12.5 kPa) of different substrate temperatures (573-1 173 K) was investigated. And the results show that at different substrate temperatures the intensity of all the emission lines increase with increasing gas pressure at first, whereas decreased afterward. Furthermore, the emission lines intensity decreases with increasing substrate temperature at a relative low gas pressure, while increases with increasing substrate temperature at the higher gas pressure.
		2008 Vol. 28 (04): 763-765 [Abstract] ( 1185 ) PDF (689 KB) ( 526 )

	766	Characterization and Photoluminescence Properties of an Azomethin-Zinc Complex
		HOU Li-xin^1,2,JIA Hu-sheng^1,2,HAO Yu-ying^1,3,WANG Hua^1,2,CHEN Liu-qing^1,2,XU Bing-she^1,2*
		DOI: 10.3964/j.issn.1000-0593.2008.04.044
		A Schiff base organic metal complex,Bis(salicylidene)-1,2-phenylenediam-ine Zinc(Ⅱ) with high purity, was synthesized and purified by vacuum sublimation. Its structure, thermal stability and energy band structure were investigated by element analysis, FTIR spectra, TG-DTA curve, UV-Vis absorption spectra, fluorescece emission spectra and PL spectra. Experimental results showed that the complex is a thermally stable, polycrystalline material, with glass temperature and decomposition temperature being 183 and 449 ℃, respectively. In its infrared spectrum, a high intensity band was at about 1 385 cm^-1. This band was typical of the conjugated CN stretching vibration, which shifted to higher frequency in relation to the free ligand of salicylaldehyde with 1,2-phenylenediamine. The new bnd at 529 cm^-1 was assigned to Zn—O stretching vibration. Its UV absorption bands were at about 297 and 406 nm, and its tetrahydrofuran solution emitted intensive blue-green fluorescence at the peak wavelength of 508 nm. The absorption band at about 406 nm can be assigned to the intrinsic absorption of CN. Its optical gap was about 2.62 eV，which was determined by the intrinsic absorption band edge of the complex in tetrahydrofuran solution. Under UV excitation at 365 nm, the complex in film emitted yellow-green fluorescence with the maximum emission peak at 562 nm and a full-width at half-maximum of 48.5 nm in PL spectra. Finally, yellow organic light-emitting devices using this complex as the emissive layer were fabricated and investigated.
		2008 Vol. 28 (04): 766-769 [Abstract] ( 1952 ) PDF (1044 KB) ( 521 )

	770	Initial Study of a New Method for Measuring the Temperature of Hot Gas by FTIR Spectrometry
		LIU Zhi-ming,GAO Min-guang,LIU Wen-qing,ZHANG Tian-shu,XU Liang,WEI Xiu-li,CHEN Hua
		DOI: 10.3964/j.issn.1000-0593.2008.04.006
		The present paper analyzed the molecular spectra theory detailedly and summarized the factors affecting the structure and intensity-distribution of molecular rotation-vibration spectra. The authors knew that every spectral line’s relative intensity is only related to external temperature. According to this conclusion. The authors showed a new method for measuring the temperature of hot gas by FTIR spectrometry. The authors established a database for measuring the temperature-database using the database of HITRAN. The authors calibrated and validated the database using four experimental spectral data at different temperatures. After calibration, the result was very good. Compared with molecular rotation-vibration emission spectra method and maximum spectral line intensity method, this method has many advantages: simple physical-contents, easy calculation (done by a C program), high precision etc. It was a simple and applied method.
		2008 Vol. 28 (04): 770-774 [Abstract] ( 646 ) PDF (1259 KB) ( 572 )

	775	Effect of Powder’s Particle Size on the Quantitative Prediction of Volatile Oil Content in Zanthoxylum Bungeagum by NIR Technique
		ZHU Shi-ping^1,2,WANG Gang¹,YANG Fei¹,KAN Jian-quan³,GUO Jing³,QIU Qing-miao¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.042
		The traditional chemical methods to measure the volatile oil content of zanthoxylum bungeagum encounter some problems such as long time and low efficiency, so it is difficult to achieve rapid detection. One hundred forty-one samples including 74 zanthoxylum bungeagum maxim and 67 zanthoxylum schinifolium Sieb. et zucc were collected, from many provinces in China such as Shan Xi, Si Chuan, Gan Su, Chong Qing, Yun Nan, etc. Each sample was crushed and sorted to 8 kinds of powder samples according to the particle size of 120-mesh, 100-mesh, 80-mesh, 60-mesh, 40-mesh, 20-mesh, 10-mesh, respectively, including the material retained by the 10-mesh sieve. Then, each powder sample was labeled by one of the following serial numbers: 120, 100, 080, 060, 040, 020, 010 and 000. For each sample, the NIR spectra of 8 different kinds of particle size powders were measured using a Bruker MATRIX-I FT-NIR spectrometer. Then, the 8 different kinds of particle size powders of each sample were mixed uniformly. The volatile oil content was measured in each sample according to the distillation stipulated by the Forestry Standard of PRC—Quality Classify of Prickly Ash(LY/T 1652-2005). Based on near infrared spectroscopy technique and partial least squares (PLS), 8 calibration models of predicting volatile oil content were established by 141 powder samples with 8 different kinds of particle size. Experiments indicatd that the model was the best with the powder’s particle size of 40-mesh and the determination coefficient (r²₁₄₁) and the root mean square error of cross validation (RMSECV₁₄₁) were 0.9364 and 0.421, respectively. The model was established by the calibration set with 105 samples with particle size of 40-mesh. Applying the model to the test set with 36 samples, the determination coefficient (r²₃₆), the root mean square error of prediction (RMSEP₃₆), the relative standard deviation (RSD₃₆), and the ratio of prediction to deviation (RPD₃₆) were 0.9233, 0.452, 11.66%, and 3.624, respectively. The model, based on the same sample set but optimized by OPUS 5.0, was developed by spectral data pretreatment of the Mean Centering+Vector Normalization in the spectral region of 6 100.1-5 774.2 cm^-1 and 4 601.6-4 424.2 cm^-1. Using the model to predict the test set, r²₃₆, RMSEP₃₆, RSD₃₆, and RPD₃₆ were 0.9862, 0.192, 4.95%, and 8.517, respectively. The results showed that the model built by samples passed through 40-mesh screen was the best and rapid detection of volatile oil content in zanthoxylum bungeagum by NIR was feasible and efficient.
		2008 Vol. 28 (04): 775-779 [Abstract] ( 2254 ) PDF (755 KB) ( 522 )

	780	Multi-Layer Perceptron Neural Network Based Algorithm for Simultaneous Retrieving Temperature and Emissivity from Hyperspectral FTIR Data
		CHENG Jie^1,3,XIAO Qing¹,LI Xiao-wen^1,2,LIU Qin-huo^1,3,DU Yong-ming^1,2
		DOI: 10.3964/j.issn.1000-0593.2008.04.045
		The present paper firstly points out the defect of typical temperature and emissivity separation algorithms when dealing with hyperspectral FTIR data: the conventional temperature and emissivity algorithms can not reproduce correct emissivity value when the difference between the ground-leaving radiance and object’s blackbody radiation at its true temperature and the instrument random noise are on the same order, and this phenomenon is very prone to occur rence near 714 and 1 250 cm^-1 in the field measurements. In order to settle this defect, a three-layer perceptron neural network has been introduced into the simultaneous inversion of temperature and emissivity from hyperspectral FTIR data. The soil emissivity spectra from the ASTER spectral library were used to produce the training data, the soil emissivity spectra from the MODIS spectral library were used to produce the test data, and the result of network test shows the MLP is robust. Meanwhile, the ISSTES algorithm was used to retrieve the temperature and emissivity form the test data. By comparing the results of MLP and ISSTES, we found the MLP can overcome the disadvantage of typical temperature and emisivity separation, although the rmse of derived emissivity using MLP is lower than the ISSTES as a whole. Hence, the MLP can be regarded as a beneficial complementarity of the typical temperature and emissivity separation.
		2008 Vol. 28 (04): 780-783 [Abstract] ( 1639 ) PDF (859 KB) ( 517 )

	784	GC-FTIR Analysis of Structural Isomers from Hydrogenation Products of p-Phenylphenol
		XIN Jun-na,XU Qiang,ZHANG Hua,YANG Xi-chuan,Lü Lian-hai^*
		DOI: 10.3964/j.issn.1000-0593.2008.04.027
		The hydrogenation of p-phenylphenol is a consecutive and parallel complex reaction. Owing to the difference in the hydrogenation ability of the two benzene rings in p-phenylphenol, the hydrogenation products contained several structural isomers, which can not be identified by normal analytical method. However, the reaction mixture was effectively separated and identified by GC-FTIR technique. According to the characteristic wave numbers of benzene ring substituted at different positions, the main product was confirmed to be p-cyclohexylphenol, and the two typical by-products were p-phenylcyclohexanol and p-cyclohexylcyclohexanol, respectively. Each product has several stereo-isomers. GC-MS，melting point measurement and NMR proved the accuracy of GC-FTIR results, indicating that GC-IR is an useful and rapid method for analyzing structural isomers of organic compounds.
		2008 Vol. 28 (04): 784-787 [Abstract] ( 1277 ) PDF (938 KB) ( 504 )

	788	Study on Spectroscopic Properties of CuO Nanoparticles
		WANG Dan-jun¹,GUO Li¹,LI Dong-sheng^1*,FU Feng¹,WANG Wen-liang²,YAN Hong-tiao³
		DOI: 10.3964/j.issn.1000-0593.2008.04.046
		The precursor Cu₂(NO₃)(OH)₃ was synthesized by homogeneous precipitation processing in ethanol-water(φ,1∶1)mixed solvent system using (CH2)₆N₄ as host-precipitates. CuO nanoparticles were prepared by heating Cu2(NO₃)(OH)₃ at different temperatures. XRD, FTIR, XPS, FT-Raman and UV-Vis absorption spectra techniques were applied to investigated spectrum properties of CuO nanoparticles. All of the obtained samples were indicated to be monoclinic CuO under XRD measurement. Consistent with the XRD results，the XPS method also revealed that the atomic ratio of Cu to O in our samples was 1∶1. With the increase in the calcinations temperature, the crystal of CuO grew up, the FTIR patterns revealed that the absorption of Cu—O and —OH bond in CuO nanoparticles blue-shifted and red-shifted at the same time, XPS spectrum indicated that the content of surface oxygen decreased, and the FT-Raman spectrum showed that the Raman scattering peak broadened with the decrease in the nano-CuO diameter； UV-Vis adsorption spectroscopy revealed that CuO has a wide adsorption peak at -350 nm, and the absorption edge blue-shifted with the size decreasing.
		2008 Vol. 28 (04): 788-792 [Abstract] ( 1955 ) PDF (1137 KB) ( 513 )

	793	Discrimination of Wood Biological Decay by NIR and Partial Least Squares Discriminant Analysis (PLS-DA)
		YANG Zhong¹,REN Hai-qing¹,JIANG Ze-hui^1,2*
		DOI: 10.3964/j.issn.1000-0593.2008.04.008
		Extensive research has demonstrated that near infrared spectroscopy (NIR) and partial least squares discriminant analysis (PLS-DA) can be used to rapidly discriminate or detect a wide variety of food, medicine and agricultural products. The use of NIR coupled with PLS-DA to detect wood biological decay was investigated in the present paper. The results showed that the correlation between the predicted category variable of calibration and validation and the measured category variable is significant with a correlation coefficient (r) over 0.94 and low SEC and SEP (<0.17); the discriminant accuracy for the non-decay, white-rot and brown-rot decay samples are 100% (deviation <0.5) by the PLS-DA model based on the test set of samples; the discriminant accuracy by PLS-DA model is better than that by SIMCA model. It’s suggested that NIR spectroscopy coupled with PLS-DA could be used to rapidly detect wood biological decay.
		2008 Vol. 28 (04): 793-796 [Abstract] ( 1219 ) PDF (915 KB) ( 542 )

	797	Research on the Soluble Solids Content of Pear Internal Quality Index by Near-Infrared Diffuse Reflectance Spectroscopy
		LIU Yan-de^1,2,SUN Xu-dong¹,CHEN Xing-miao¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.047
		The objectives of the present study were to establish the relationships between the near-infrared diffuse reflectance (NIR) spectra and the soluble solids content (SSC) of internal quality index of pear fruit, and to evaluate the value of NIR spectrometry in measuring the SSC of internal quality index of pear fruit. NIR spectroscopy in the 350-1 800 nm range was used to analyze the SSC of internal quality index of pear fruit with multi-linear regression (MLR), principal component regression (PCR) and partial least square (PLS) regression. Meanwhile, the best combinations of different positions at pear fruit, the logarithms of the reflectance reciprocal log(1/R), its first derivative D₁log(1/R) and second derivative D₂log(1/R) were investigated. The best prediction results, based on the comparative analysis, were obtained with the PLS model and D₁log(1/R) at equatorial position of pear fruit. The results show that the predictions with PLS models, based on D1log(1/R) at equatorial position of pear fruit, are correlation coefficients (R_p) of 0.851 7 and root mean standard error of prediction (RMSEP) of 0.879 3 for SSC. The preliminary research on the built models indicates that NIR spectroscopy could provide an accurate, reliable and nondestructive method for assessing the SSC of internal quality index of pear fruit.
		2008 Vol. 28 (04): 797-800 [Abstract] ( 1937 ) PDF (831 KB) ( 499 )

	801	Research on Infrared Safety Protection System for Machine Tool
		ZHANG Shuan-ji¹,ZHANG Zhi-ling²,YAN Hui-ying¹,WANG Song-de¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.033
		In order to ensure personal safety and prevent injury accident in machine tool operation, an infrared machine tool safety system was designed with infrared transmitting-receiving module, memory self-locked relay and voice recording-playing module. When the operator does not enter the danger area, the system has no response. Once the operator’s whole or part of body enters the danger area and shades the infrared beam, the system will alarm and output an control signal to the machine tool executive element, and at the same time, the system makes the machine tool emergency stop to prevent equipment damaged and person injured. The system has a module framework, and has many advantages including safety, reliability, common use, circuit simplicity, maintenance convenience, low power consumption, low costs, working stability, easy debugging, vibration resistance and interference resistance. It is suitable for being installed and used in different machine tools such as punch machine, pour plastic machine, digital control machine, armor plate cutting machine, pipe bending machine, oil pressure machine etc.
		2008 Vol. 28 (04): 801-803 [Abstract] ( 418 ) PDF (729 KB) ( 489 )

	804	Application of Infrared Spectroscopy Technique to Discrimination of Alcoholic Beverages
		NIU Xiao-ying,YING Yi-bin^*,YU Hai-yan,XIE Li-juan,FU Xia-ping
		DOI: 10.3964/j.issn.1000-0593.2008.04.036
		Infrared spectroscopy technique is a rapid for the discrimination of food samples, and is widely used to detect and discriminate various beverages. This paper presents the advantages and disadvantages of techniques that have been used to discriminate alcoholic beverages, and the discriminating procedure with infrared spectroscopy technique. Applications of infrared spectroscopy technique to wine, whiskey, Japanese sake and Chinese rice wine etc. is presented too. Finally, problems in applications are analyzed, and the application of infrared spectroscopy technique to the discrimination of our traditional alcoholic beverages is prospected.
		2008 Vol. 28 (04): 804-807 [Abstract] ( 1272 ) PDF (505 KB) ( 541 )

	808	In-site Total N Content Prediction of Soil with Vis/NIR Spectroscopy
		WANG Shan-qin^1,2,SHU Ning¹,ZHANG Hai-tao²
		DOI: 10.3964/j.issn.1000-0593.2008.04.009
		The Vis/NIR spectroscopy as an efficient tool to predict within-filed soil properties is significantly valuable when establishing agricultural field trials and in precision farming. The object of the study was to investigate the feasibility and possibility of using transformed in-site spectra by relative transformation method (RTM) to prediction soil properties. One hundred and three samples of paddy and fluvo-aquic soil in central china were collected. The in-site moisture (R_w) and dried (R_d) Vis/NIR spectra were measured by ASD field handHeld analyzer. The spectral characteristics of two kind soils were analyzed comparatively. The Rw spectra were transformed by RTM into R_n, which were of similar information content and charatistics with R_d. The first derivatives of three spectra revealed that the method could reduce the water disturb on and noise in R_w Vis/NIR spectrum. The PLS regession model was applied to predict total nitrogen (TN) respectively using R_w, R_d and R_n as predictor. The models with Rw predicted TN respectively of paddy, fluvo-aquic and all samples with poor adjusted r² (<0. 5), while R_d with good adjusted r² 0.70, 0.88 and 0.71 and R_n 0.53, 0.62 and 0.64. The result showed that the RTM was efficient to enhance analysis and prediction of soil properties using Vis/NIR spectrum measured on the spot. The combination of PLS and RTM could help implemention of real-time analyzing soil properties using Vis/NIR spectrum.
		2008 Vol. 28 (04): 808-812 [Abstract] ( 712 ) PDF (1405 KB) ( 488 )

	813	Fast Detection of White Vinegar Varieties and pH by Vis/NIR Spectroscopy
		WANG Li,LIU Fei,HE Yong^*
		DOI: 10.3964/j.issn.1000-0593.2008.04.041
		White vinegar is a condiment indispensable in our life, but our understanding of the white vinegar and evaluation of its quality and function has been gained through routine chemical and physical analysis. It is called for to develop more time- and cost-efficient methodologies for white vinegar detection. Visible and near infrared spectroscopy (Vis/NIR) is a nondestructive, fast and accurate technique for the measurement of chemical components based on overtone and combination bands of specific functional groups. Vis/NIR transmittance spectroscopy and chemometrics methods were utilized in classification and pH mensuration of white vinegar in the present study. First, the spectral curves of white vinegar were obtained by handheld Vis/NIR spectroradiometer, then principal component analysis (PCA) was used to process the spectral data after pretreatment. Five principal components (PCs) were selected based on accumulative reliabilities (AR), and these selected PCs would be taken as the inputs of the three-layer back-propagation artificial neural network (BP-ANN). A total of 240 white vinegar samples were divided into calibration set and validation set randomly, the calibration set had 180 samples with 60 samples of each variety, and the validation set had 60 samples with 20 samples of each variety. The BP-ANN was trained using samples in calibration set, the optimal three-layer BP-ANN model with 5 nodes in input layer, 6 nodes in hidden layer, and 2 nodes in output layer would be obtained, and the transfer function of sigmoid was used in each layer. Then, this model was used to predict the samples in the validation set. The result indicated that a 100% recognition ration was achieved with the threshold predictive error ±0.1, the bias between predictive value and standard value was lower than 5%. It could be concluded that PCA combined with BP-ANN was an available method for varieties recognition and pH mensuration of white vinegar based on Vis/NIR transmittance spectroscopy.
		2008 Vol. 28 (04): 813-816 [Abstract] ( 1920 ) PDF (610 KB) ( 545 )

	817	Application of Wavelet Packet Entropy and Fisher Classifier to the Identification of Medicinal Rhubarbs with Near-Infrared Spectrum
		ZHAO Long-lian^1,2,ZHANG Lu-da^3*,LI Jun-hui¹,YANG Fan¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.048
		The diffused-reflectance near-infrared (NIR) spectrum of medicinal rhubarbs was collected by Fourier transform spectroscopy instrument. Principal components(PC) and wavelet packet entropy(WPE) were then calculated from the spectrum. Based on these two kinds of features, the models of identification of medicinal rhubarbs were developed using Fisher classifier. The results show that the error rates of cross-validation and prediction using WPE are all lower than those using PC. The model was built by WPE feature extraction method combined with Fisher classifier, the error rate of cross-validation is 6.52%, while that for prediction is 2.04%. The research result provides a method for identifying medicinal rhubarbs quickly.
		2008 Vol. 28 (04): 817-820 [Abstract] ( 1252 ) PDF (1251 KB) ( 544 )

	821	The Application of FTIR Spectroscopy to the Analysis of Cigarette Smoke
		ZHANG Jing,WANG Liang-yu^*,ZHANG Yun-hong
		DOI: 10.3964/j.issn.1000-0593.2008.04.029
		In the present paper, Fourier transform infrared aerosol flow tube (FTIR/AFT) and Fourier transform infrared attenuated total reflection ( FTIR/ATR) were used as credible technologies to study the cigarette mainstream smoke and cigarette aerosol. In the experiment a convenient and effective setup was used to detect the sample. Before the cigarette was fired, the filter tip should be cut. Then the cigarette was connected with the sample chamber by a gluey tube. The mainstream cigarette smoke was imported by a vacuum pump. The technology of FTIR/AFT could get the information of the whole cigarette smoke including the chief gas phase and fine solid particles. A main peak at 1 230 cm^-1, contributed by the C—O stretching band, indicated the existence of hydroxybenzene. A acuate peak at 1 735 cm^-1 was contributed by the CO stretching band of carboxyl acide. In addition, the strong peak of CO and CO₂ gas can be resolved. Two relative strong peaks at 2 118 and 2 170 cm^-1, respectively were contributed by CO gas. As to the gas CO₂, two strong peaks were observed at 2 343 and 2 362 cm^-1, respectively. While by taking the advantage of FTIR/ATR, we could obtain the information of cigarette aerosols deposit on the ZnSe substrate. The spectra of aerosol was correspondingly simple. The peak of CO disappeared and the peak intensity of CO₂ decreased greatly. Therefore, using the AFT and ATR techniques could help to understand the formation and the composition of the production of the burning cigarette more clearly. Especially, by analyzing the change of some characteristic bands with time, the processes of the chemical reaction, volatility of some components and theform conglomeration of cigarette combustion were investigated. This has offered a new viewpoint in cigarette study that is different from conventional ideas, and is simple and rapid without pretreatment.
		2008 Vol. 28 (04): 821-824 [Abstract] ( 1831 ) PDF (979 KB) ( 548 )

	825	Application of Wavelet Multi-Scale Orthogonal Signal Correction in Milk Components Measurement Using Near-Infrared Spectroscopy
		PENG Dan, XU Ke-xin^*, LI Chen-xi
		DOI: 10.3964/j.issn.1000-0593.2008.04.030
		Spectral interferences can have a significant impact on the spectral variation and as a consequence can adversely affect the results of calibration model in spectra analysis. Wavelet transform (WT) and orthogonal signal correction (OSC) were both the popular preprocessing algorithms. It was known that the former can effectively eliminate the background and noise and the latter can effectively filter out the interference information irrelevant to analyte concentration during the preprocessing of spectra. According to the different characteristics of analyte information and interference information in near-infrared (NIR) spectra, a new hybrid algorithm (WMOSC) that was the combination of discrete wavelet transform (DWT) and OSC was proposed to eliminate the spectral interferences including background, noise and systemic spectral variation irrelevant to the concentration. First, DWT was used to split the spectral signal into different frequency components, which keep the same data points as the original spectra data, to remove noise and background information by threshold method. Then OSC was applied to each frequency components to remove the information uncorrelated to the concentration independently. Finally, the spectra preprocessed by WMOSC were achieved through the summation of all frequency components. WMOSC was successfully applied to preprocess the NIR spectra data of milk. After elimination of the interference in the NIR spectra data by WMOSC, the partial least squares (PLS) regression was used to develop the calibration models for estimating the contents of main constituents in milk. The prediction ability and robustness of models obtained in subsequent PLS calibration using WMOSC were superior to those obtained using either DWT or OSC alone. The root mean square errors of prediction (RMSEP) of the models for fat, protein and lactose were 0.101 6%, 0.087 1% and 0.110 7%, respectively. The experimental results show that WMOSC is an effective method for eliminating the interferences information in NIR spectra.
		2008 Vol. 28 (04): 825-828 [Abstract] ( 257 ) PDF (1042 KB) ( 490 )

	829	A Simple and Convenient Standardization Algorithm of NIR Spectra
		BAO Xin,DAI Lian-kui^*
		DOI: 10.3964/j.issn.1000-0593.2008.04.010
		Due to the limitation of current algorithms for NIR spectral analysis model transfer, a simple and convenient algorithm to standardize the spectra was proposed, and a new performance index called spectra standard error (SSE) was also constructed to evaluate the validity of model transfer algorithms. SSE expresses the ratio of J₂ to J₁, where J₂ describes the distances between the spectra of the same sample using different instruments, and J₂ describes the average distance between the spectra of different samples using the original instrument for their central spectrum. In the present paper we first used Savitzky-Golay smoothing to realize baseline correction for different spectra, and then applied standard normal variate method to standardize spectra and polynomial filtering to avoid noise. Besides, we optimized the wavelength range and the window width in Savitzky-Golay smoothing in order to minimize the SSE. After these steps, the standardized spectra can be applied to spectral analysis modeling. By the new algorithm, neither collecting a great number of samples nor need measuring all spectra of training samples using different instruments are needed. For a set of gasoline samples, SSE can be reduced from 1.418 to 0.167 via the new standardization algorithm and satisfactory results were obtained.
		2008 Vol. 28 (04): 829-833 [Abstract] ( 1839 ) PDF (1120 KB) ( 661 )

	834	Inversion Results of the Atmospheric Environment Detecting Airborne Lidar in Qingdao, Bohai and Yellow Sea Area
		MAO Min-juan^1,2,ZHANG Yin-chao¹,FANG Hai-tao¹,QI Fu-di¹,SHAO Shi-sheng¹,HU Huan-ling¹,ZHOU Jun¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.049
		Without the hypothesis of atmospheric parameters and auxiliary equipment, it is proven the slope method is capable of deriving extinction coefficients profiles and atmosphere optical depth through the analysis of the atmospheric environment detecting airborne lidar (AEDAL) data collected during November 7 to 11, 2005. The spatial and temporal variations of the planet boundary layer (PBL), aerosol optical depth (AOD) of the PBL and aerosol distribution along flight lines are exhibited from the AEDAL inversion results. Firstly, the sinking of aerosol was found in Yellow Sea area, moreover, the PBL altitude also dropped while the multi-layer aerosol presented after a cold front passage; secondly, the AOD of the PBL is the highest over Qingdao city, the lowest over foothill area and in between them over sea area, Meanwhile, it is relatively stable over sea area but slightly increases nearby upslope. The AOD values of the PBL were determined to be 0.15-0.35 in clear day and 0.3-0.45 in foggy day over the area from Qingdao to Bohai, but they are higher and reach around 0.55 in Yellow Sea area. It is evidenced that the aerosol in the PBL mainly comes from city and also is contributed by salt sea over Qingdao area, and ridge and surface wind play an important role in the aerosol transport while the monsoon affects the aerosol distribution.
		2008 Vol. 28 (04): 834-838 [Abstract] ( 2344 ) PDF (921 KB) ( 541 )

	839	Preliminary Exploring of Hyperspectral Remote Sensing Experiment for Nitrogen and Phosphorus in Water
		GONG Shao-qi,HUANG Jia-zhu^*,LI Yun-mei,LU Wan-ning,WANG Hai-jun,WANG Guo-xiang
		DOI: 10.3964/j.issn.1000-0593.2008.04.037
		The content of nitrogen and phosphorus in the waters is an important index to measure water quality, and the technique of remote sensing plays a large role in monitoring the change in environment. The reflectance spectra of nitrogen and phosphorus with different concentrations were measured to discover their special features under pure water condition in the laboratory by hyperspectral remote sensing technique. The result shows that nitrogen has reflectance peaks at 404 and 477 nm, and phosphorus at 350 nm, and these reflectance peaks have a good correlation with their concentrations, then a quantitative retrieval model was deduced for nitrogen and phosphorus based on that. These results will lay an important basis for further monitoring nitrogen and phosphorus by remote sensing technique in the big inland lakes, reservoirs and rivers.
		2008 Vol. 28 (04): 839-842 [Abstract] ( 1447 ) PDF (941 KB) ( 653 )

	843	Study on the Stability of Pesticide WDG Suspension by TURBISCAN LAB
		ZHANG Qiang,CHEN Ying,FU Wen-jing,SUN Shuang-yue
		DOI: 10.3964/j.issn.1000-0593.2008.04.011
		TURBISCAN LAB has been applied to analyze the stability of pesticide WDG (water dispersible granule) suspension. With the application of poly (styrene sulfonic acid -co- acrylic acid) sodium salt dispersant made by ourselves in a formula of 75 wt% tribenuron WDG, and by measuring the change in the intensity of transmission and backscattering light in pesticide WDG suspension with time, the dynamic sedimentation process of pesticide WDG suspension with time can be described in-situ, reflecting the stability of pesticide suspension system. It was found that when the contents of polymer dispersant were about 6 wt% in the WDG, and the average molecular weight was about 15 000, the stability of WDG suspension system was relatively good. Through studying the thickness of sedimentation, the settling rate of particles, the particle size, and the increasing rate of particle diameter in the suspension system in various kinds and contents of polymer dispersant, it has been made more convenient and efficient to sift the accessory ingredient in the formula of dosage form as well as to optimize the formula of pesticide WDG.
		2008 Vol. 28 (04): 843-846 [Abstract] ( 2367 ) PDF (1306 KB) ( 526 )

	847	Study on the Vibrational Spectra Characterization of Synthetic Jadeite Jade Made by General Electric Company
		CAO Shu-min^1,3,QI Li-jian²,GUO Qing-hong^3,4,ZHONG Zeng-qiu¹,QIU Zhi-li⁵,LI Zhi-gang³
		DOI: 10.3964/j.issn.1000-0593.2008.04.050
		The object of the present study is the synthetic jadeite jade produced by American General Electric Corporation. Fourier transform infrared spectroscopy(FTIR) and Laser Raman spectroscopy were used to test its spectral properties in order to examine the feature of this kind of synthetic jadeite jade by vibrational spectroscopy and to figure out the mark for discriminate synthetic jadeite jade from natural jadeite jade. The study shows that GE synthetic jadeite jade is identical with natural jadeite jade in the main on fingerprint region in FTIR; There are clearly differences in the 2 000 -4 000 cm^-1 functional region in FTIR： a group of frequencies at 3 375，3 471 and 3 614 cm^-1 indicate vibration absorption of O—H. GE synthetic jadeite jade has proven consistent with natural jadeite jade in the laser Raman spectra by a group of sharp scattering peaks at 376，700，989 and 1 039 cm^-1. In addition these scattering peaks show an intact crystal shape. The FTIR peaks and Raman spectral peaks shift to higher frequencies showing GE synthetic jadeite jade lacking isomorphism of heavy positive ions.
		2008 Vol. 28 (04): 847-851 [Abstract] ( 2742 ) PDF (986 KB) ( 604 )

	852	Spectroscopic Studies on Interaction of Bovine Hemoglobin and Realgar Nanoparticles
		WEI Jing,SHEN Xing-can,LIANG Hong^*,LIANG Yu-ning
		DOI: 10.3964/j.issn.1000-0593.2008.04.025
		In the present paper, the interaction of bovine hemoglobin (BHb) and realgar nanoparticles has been investigated by ultraviolet-visible (UV-Vis) and fluorescence spectroscopy. The Soret band of oxygen-BHb at 406 nm shifted to 413 nm, and its absorption intensity decreased gradually after adding realgar nanoparticles. The Soret band decreases gradually with the increasing the amount of realgar NPs, suggesting the detachment of some heme chromophores from their matrixes in BHb. The red-shift of characteristic peak leads to be conjecture that the arsenic of realgar conbined with the oxygen of BHb. The oxygen-BHb was deoxidated by realgar nanoparticles, and the surface binding induces conformation change of BHb from the high-affinity R state to the low-affinity T state. The fluorescence intensity of BHb is quenched by realgar nanoparticles when its concentration gradually increased. The analysis of Stern-Volmer equation revealed that the mechanism was a static quenching procedure. The order of the magnitude of binding constant k was 10⁹, obtained from the calculation of UV-Vis and fluorescence spectra.
		2008 Vol. 28 (04): 852-855 [Abstract] ( 1360 ) PDF (1006 KB) ( 577 )

	856	Thermodynamics Studies on the Binding of Rutin and Serum Albumin
		LUAN Ni-na¹,WU Jin-xiu^1,2,SONG Yu-min^1*,WU Qiong¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.012
		To study the binding of rutin and serum albumin (SA) in physiological condition and the quenching mechanism of the fluorescence of SA by rutin, the fluorescence method was used. The results shows that the emission spectra of BSA(HSA)in the presence and absence of rutin are different. The emission spectra of BSA(HSA)in the presence of rutin can be quenched. The quenching mechanism of rutin to SA was static quenching with non-radiation energy transfer with single molecule. The binding constants K_A, the number of binding sites n and the thermodynamic parameters of the reaction of rutin with SA were determined at different temperatures. At 295 and 310 K, for BSA, K_A(L·moL^-1)=4.215×10⁴ and 6.996×10³ and n=0.75 and 0.64, respectively; for HSA，K_A(L·moL^-1)=2.660×10⁴ and 4.110×10³ and n=0.70 and 0.60, respectively. The binding constants K_A decreased with the increase in temperature, which means that rutin and SA have a quite strong ability to form a new complex-system. The main binding force was discussed by thermodynamic equation, and the result is that ΔH＜0 and ΔS＜0 for the reaction of rutin with SA. So the binding forces was mainly H-bond and Van der Waals. The effect of the drug on the conformation of serum albumin was also studied by using synchronous fluorescence spectroscopy. Rutin could be deposited and transported by serum protein in vivo. Rutin had nearly no effect on the serum protein conformation.
		2008 Vol. 28 (04): 856-859 [Abstract] ( 217 ) PDF (1176 KB) ( 572 )

	860	Quantitative Analysis of Electronic Absorption Spectroscopy by Piecewise Orthogonal Signal Correction and Partial Least Square
		CHENG Zhong,ZHU Ai-shi,ZHANG Li-qing
		DOI: 10.3964/j.issn.1000-0593.2008.04.043
		Electronic absorption spectroscopy (EAS), as an indirect analytical technique, has been used to carry out quantitative analysis of unknown samples by establishing a model with calibration samples. Partial least squares (PLS), as a powerful technique for process modeling and multivariate statistical process control, has been widely used to establish this model. On account of the noise signal in the spectra, the signal preprocessing was often a necessary step in building reliable and robust multivariate calibrations. The main goal of preprocessing was to remove variation in the data that was irrelevant to modeling. Orthogonal signal correction (OSC) and related methods emerged as filtering techniques for various spectra in modern chemometrics literature. However, it was confirmed in recent work that preprocessing with OSC did not lead to any significant improvements in calibration models subsequently developed by means of PLS regression, except for merely reducing the number of latent variables in the PLS model by the number of OSC components removed. Now in our study, taking into account the local effect sensitivity and numerous predictor variables with serious multicollinearity of the spectra data, a novel PLS algorithm that embedded the OSC into the regression framework of the PLS, termed as POSC-PLS method, was implemented. It firstly applied the OSC technique to a set of selected spectra at an optimized size of moving window, namely piecewise OSC (POSC), to pretreat the spectra matrix and eliminate the local variance, thus the spectra matrix pretreated was taken as the new independent variables matrix, then the PLS algorithm was applied to build the calibration model. Finally, application of the proposed POSC-PLS approach to the EAS quantitative analysis of the polyaromatic hydrocarbons(PAHs)was presented for comparison with the MLR (multiple linear regression), PLS and OSC-PLS methods. The result indicates that the POSC-PLS approach by performing POSC prior to calibration not only can improve the model accuracy, but also decreases the PLS factors compared to the models obtained by the above rest methods and so its resulting model becomes more concise. The removal of orthogonal components from the response matrix is greatly facilitated simply by considering localized spectral features. So, preprocessing with POSC was shown to benefit the multivariate PLS model because it performed a localized regression modeling procedure that differs from that of PLS. At the same time, the POSC is a potential chemometric technique in the pretreatment of various spectra.
		2008 Vol. 28 (04): 860-864 [Abstract] ( 1310 ) PDF (1192 KB) ( 536 )

	865	The Study of Aluminium Diffuser Calibration in the UV
		LI Cong^1,2,WANG Yong-mei¹,ZHANG Zhong-mou¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.022
		A bi-directional reflectance distribution function (BRDF) measurement setup in the ultraviolet spectral range was established. The BRDF of the aluminium diffusers at a given orientation was measured. The relative accuracy of the BRDF measurement is better than 2.5%. The hemispheric reflectance of the aluminium diffusers was measured in the wavelength range from 250 to 650 nm. It increases with the wavelength, and changes about 6% from 300 to 360 nm. It decreases with the time. Since the diffuser was made (about one year ago), from 250 to 300 nm, the peak decrease in the hemispheric reflectance can reach 2.6%, and the average decrease is 1.5%. From 300 to 360 nm, it has an average decrease of 0.9% decrease, and 0.8% when wavelength is longer than 360 nm.
		2008 Vol. 28 (04): 865-869 [Abstract] ( 1751 ) PDF (1236 KB) ( 496 )

	870	Synchronous Measurement of Concentrations of Nitric Oxide and Nitric Dioxide in Flue Gas by Ultraviolet Absorption Analysis
		ZHOU Jie,ZHANG Shi-liang
		DOI: 10.3964/j.issn.1000-0593.2008.04.031
		Ultraviolet absorption optical depths of NO and NO₂ gas mixture with different concentrations were measured, using a high resolution grating monochromator. By correlating fast-varying discrete absorption and slow-varying continuous absorption with NO and NO₂ contributions respectively, the mole concentrations of NO and NO₂ were derived synchronously. The study results indicated that, when the total pressure of gas mixture approached to one atmospheric pressure, a strong tendency that two moles of NO₂ were combined into one mole of N₂O₄ was found. The maximum conversion rate from NO₂ to N₂O₄ was roughly 22.5%, resulting in the fact that the effective absorption cross-section of NO₂ -N₂O₄ mixture mainly depended on that of N₂O₄, which exhibited continuous characteristics in its absorption spectrum. The discrete absorption cross-section spectrum was broadened with the increase in the partial pressure of NO. It was shown that the integral of absorption cross-sections within a discrete absorption band had better linear correlation with NO concentration than the discrete absorption cross-section peak. The measurement and derivation results indicated that, when the partial pressure of NO₂ varied within 17-100 Pa, the average relative error for the derived NO₂ concentration was 11.7%. When the partial pressure of NO varied within 63.8-181.62 Pa, the maximum and average relative error for the derivation of NO concentration was 16.9% and 9.6% respectively by using the spectrum integral method, while the corresponding data rose to 38.2% and 14.4% by using the spectral peak method. The technique can be applied to synchronous monitoring of NO and NO₂ concentration with relatively simple measurement hardware.
		2008 Vol. 28 (04): 870-874 [Abstract] ( 2662 ) PDF (986 KB) ( 477 )

	875	Observation and Analysis of Solar Ultraviolet Irradiance Spectrum in Chengdu Area
		SUN Peng,HE Jie^*,ZHAO Xiao-yan,ZUO Hao-yi,YANG Jing-guo
		DOI: 10.3964/j.issn.1000-0593.2008.04.028
		The solar ultraviolet irradiance spectrum in Chengdu area from March to July in 2006 was observed with an ultraviolet CCD optical multi-channel analyzer. According to the observation results, some analysis of the basic characteristics was made. The analysis of the solar ultraviolet irradiance spectrum showed that the solar ultraviolet irradiance is weak in the morning and in the evening but strong at noon, reaches the strongest point in June, and reversely correlates with the change in SZA (solar zenith angle); the ratio of irradiance flux of UVB to UVA is less than 0.04, and usually, the ratio in the afternoon is bigger than that in the morning in sunny days; Fogs can cause the ratio to increase, the reason is that fogs show stronger influence on attenuation of UVA than UVB; Clouds absorbed the solar ultraviolet irradiance greatly.
		2008 Vol. 28 (04): 875-878 [Abstract] ( 1273 ) PDF (1101 KB) ( 510 )

	879	Study on Structure and Spectra of 1,4-bis[(p-Methoxyphenoxy) Carbonyl]
		HU Jing-dan,LI Quan^*,ZHAO Ke-qing
		DOI: 10.3964/j.issn.1000-0593.2008.04.032
		Theoretical studies on 1,4-bis [(p-methoxyphenoxy) carbonyl] and ramification were carried out using the density functional theory at B3LYP/6-31+G^* level to obtain optimized equilibrium structure, vibrational spectra and electronic spectra. The calculation results indicate that the carbon and oxygen (in the ester group) come into being different large π bonds with the benzene circles because of place blocking and conjugate effect. On this basis, the first excited state electronic transition energy was calculated by time-dependent density function theory. The calculated results show that the largest absorption spectra of the title compounds were obtained from the π→π^* electron transition from the highest occupied molecular orbital to the lowest unoccupied molecular orbital. And λ_max was obtained in 370-384 nm, belonging to the UV absorption area. The computed results show that the lateral substitutent of 1,4-bis [(p-methoxyphenoxy) carbonyl] has little effects on molecular structure. Because of place blocking, the dihedral angle between benzene (1) and benzene (2) augments 3°-4°. The introduction of the lateral substitutents has effects on vibrational spectra. The results showed that with the introduction of hydroxy the difference between E_HOMO and E_LUMO of the compound becomes small. While λ_max becomes large. Meanwhile, the difference between E_HOMO and E_LUMO reduces by 0.120 9 eV with the introduction of fluorin. This causes the biggest absorption wavelength to red shift 14 nm.
		2008 Vol. 28 (04): 879-882 [Abstract] ( 1909 ) PDF (825 KB) ( 515 )

	883	Synthesis, Characterization, Spectroscopy and Theoretical Calculation of Two Novel Carbazole Derivatives
		YANG Lin^1,2,ZHAO Xiang-hua²,LI Zun-yun³,DENG Chong-hai^1,2,SHAO Guo-quan¹,WU Jie-ying²,TIAN Yu-peng^2,4
		DOI: 10.3964/j.issn.1000-0593.2008.04.051
		Two novel carbazole derivatives, 3-acetyl-9-n-hexylcarbazole(AHCZ) and 3,6- diacetyl-9-n-hexylcarbazole(DHCZ) were synthesized through Friedel-Crafts reaction. The compounds were characterized by IR spectra, ¹H NMR, MS and elemental analysis. UV-visible spectra of AHCZ and DHCZ were measured and compared with those of their precursors, 9-hexylcarbazole(HCZ) and carbazole(CZ). DHCZ and AHCZ exhibited strong absorption band, revealing the extent of π conjugation in the system. TD-DFT method was performed to analyze the electronic absorption spectra of AHCZ and DHCZ, and the calculated excitation energies and oscillator strengths were compared with the experimental results.
		2008 Vol. 28 (04): 883-886 [Abstract] ( 785 ) PDF (652 KB) ( 458 )

	887	Study on the Interaction between ICT Fluorescence Probe and Bovine Serum Albumins
		LIU Yu-fang^1,2,LI Jian-qing^1,2,XU Zhi-cheng¹,WEI Yan-li¹,SHUANG Shao-min¹,DONG Chuan^1*
		DOI: 10.3964/j.issn.1000-0593.2008.04.052
		The present article studied the interaction between intramolecular charge transfer fluorescence probe-1-keto-2-(p-dimethylaminobenzal)-tetrohydronaphthalene (KDTN) and bovine serum albumins (BSA). With the concentration of KDTN increasing, the fluorescence of BSA rapidly quenched and the fluorescence peak gradually blue-shifted. The result indicated that they were bound mainly by hydrophobic interaction. The binding sites is 0.94 (3 ℃) and the equilibrium constant K is 3.27×10⁴ L·mol^-1. Temperature increment is advantageous to the combination. It is a single static quenching process that the fluorescence of BSA quenches, which is induced by the combination of KDTN and BSA. Further study showed that different substances had different effects on the combination of KDTN and BSA.
		2008 Vol. 28 (04): 887-890 [Abstract] ( 1682 ) PDF (892 KB) ( 561 )

	891	Immunoresonance Scattering Spectral Assay of Complement Factor 4(C4)
		LIANG Ai-hui,WANG Su-mei
		DOI: 10.3964/j.issn.1000-0593.2008.04.013
		Based on resonance scattering (RS) effect of immune complex particles, a new resonance scattering method for the determination of C4 in the human blood serum was developed. It was based on the fact that goat anti-human C4 was combined with complement factor 4(C4) in the pH 7.3 Na₂HPO₄-KH₂PO₄ buffer solution. It is known that antibody has C-terminal and N-terminal, and the N-terminal is the binding site of antigen and it could combine with antigen. Because the stereo structure anastomoses and the charge is opposite between goat ant-human C4 and C4, they could attract and combine with each other. The attraction and combination have high idiosyncrasy and they are done by Van der Waals force, hydrophobic force, Coulomb attracting force and hydrogen bond binding force, and form immune complex particles that exhibit three resonance scattering peaks at 350, 390 and 440 nm, respectively, in the presence of PEG-6000. The laser scattering results indicate that the average diameter of the immune complex particles is about 3 440.0 nm. The influence of pH, goat anti-human C4 and PEG-6000 concentration, incubation temperature and incubation time, foreign substance such as arginine, -phenyl alanine，L-glutamic acid, L-cystine，L-threonine, L-tryptophan, L-histidine, L-leucine, glucose, EDTA，human serum albumin (HSA)，bovine serum albumin(BSA)，L-proline，L-lysine on the determination of C4 was considered in details. Under the conditions chosen, C4 concentration in the range from 0.18 to 2.60 μg·mL^-1 is proportional to the resonance scattering intensity at 350 and 390 nm. Its regression equation is ΔI_{350 nm}=28.23c+9.17 and ΔI_{390 nm}=31.36c+11.08, the correlation coefficient is 0.993 9 and 0.992 3, and the detection limit is 0.084 μg·mL^-1 and 0.11 μg·mL^-1, respectively. The method has been applied to the determination of C4 in the human blood serum, and the results are in agreement with that of the immunoturbidity, with relative standard deviation of 1.88%-4.36％, and with some advantages including simplicity, rapidity, high sensitivity and selectivity.
		2008 Vol. 28 (04): 891-894 [Abstract] ( 2751 ) PDF (673 KB) ( 465 )

	895	Feature Abstraction and Spectral Reconstruction of Three-Dimensional Fluorescence Spectra of Oil in Water
		TIAN Guang-jun
		DOI: 10.3964/j.issn.1000-0593.2008.04.014
		In the present paper, spectral reconstruction of three-dimensional fluorescence spectra of oil was studied based on singular value division (SVD) of fluorescence excitation-emission matrix (EEM). Depending on oil components, three-dimensional (3-D) fluorescence spectra of oils can be seen as their “fingerprints”. Feature abstraction and selection of 3-D fluorescence spectra is important to oil identification. Statistic parameters such as the average, standard error, centroid, kurtosis, geometrical distribution as well as main-shaft slope selected, forming “apparent statistic feature” vector of 3-D fluorescence spectra of oils, are limited due to their roughness. And the apparent statistic feature vector can not support spectral reconstruction reversely. In this paper, with singular-value features abstracted from EEMs composing the feature chain, reversal spectral reconstruction can be realized, and its information loss can be estimated. In other words, a pan-gene series of 3-D fluorescence spectra consists of singular values and their corresponding accompanying vectors. By SVD operation on EEMs of dozens of oil samples in water, their singular values accompanied with corresponding vectors were calculated showing obviously gathering energy distribution. With singular values being properly cut, principal feature parameters were selected and combined with their accompanying vectors composing the pan-gene series (or singular-value pan-gene chain) and spectral reconstruction was reversely completed. A couple of spectra (original and reconstructed) of diesel as the typical oil in water were presented for comparison. It can be seen that there is no obvious difference between the reconstructed and original spectra. Certainly, information loss exists but in an scheduled extent. It is shown that the singular-value features of fluorescence excitation-emission matrix (EEM) represent spectral gathering energy, and the length-limited pan-gene chain has the ability to reconstruct three-dimensional fluorescence spectra. Practically, for common kinds of mineral oils such as crude, diesel, kerosene and lubricant, the preceding three principal parameters are enough to complete spectral reconstruction and oil identification，with every singular value being followed by its right accompanying vector respectively. This is meaningful for recognition of contaminating oil in water, and important to construct oil fluorescence database.
		2008 Vol. 28 (04): 895-899 [Abstract] ( 1856 ) PDF (1610 KB) ( 534 )

	900	Investigation and Application of Fluorescence Reaction of Cerium-L-Tryptophan in Triton X-100 Microemulsion
		GONG Ai-qin^1,2,ZHU Xia-shi^1*,GUO Rong¹,MA Xiao-qin¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.015
		In the present article, the sensitizing effect of Triton X-100 microemulsion media (Triton X-100-M) on the determination of L-tryptophan by fluorescence spectrophotometry was studied, which was based on a strong fluorescence substance produced when L-tryptophan was oxidized by Ce⁴⁺ in acid medium. Compared with Triton X-100 micelle (Triton X-100-m), it was found that in the medium of Triton X-100-M the intensity of fluorescence was enhanced by 225 times. Various factors that influence fluorescence determination and interfering ions were examined. The mechanism of sensitizing effect of Triton X-100 microemulsion was also discussed. Under the optimum conditions, the liner range and detection limit are 0.1-1.0 μg·mL^-1 and 0.09 μg·mL^-1(correlation coefficient r=0.998 4), respectively. The linear equation was F=342.37+30.45c. The proposed method has been successfully applied to determine food samples.
		2008 Vol. 28 (04): 900-903 [Abstract] ( 1910 ) PDF (785 KB) ( 489 )

	904	Study on the Interaction between Cinnamic Acid and Human Serum Albumin by Fluorescence Quenching Method
		ZHAO Yan,CAO Yi,HAN Feng-mei,CHEN Yong^*
		DOI: 10.3964/j.issn.1000-0593.2008.04.023
		The albumin is the richest protein in blood circulatory system, which can combine with many drugs and play an important role in transporing protein. In the present work, the non-covalent interaction between human serum albumin and cinnamic acid was studied by using fluorescence quenching method. The results showed that cinnamic acid had a powerful ability to quench the fluorescence of human serum albumin at excitation and emission wavelengths of λ_ex=286 nm and λ_ex=340 nm, respectively, in the reaction solution of pH 7.4. The binding constants(K) at 37 and 47 ℃ were found to be 1.276 7×10³ and 3.404 1×10³ L·mol-1, with the number of binding site(n) of 0.758 6 and 0.835 6, respectively, suggesting that the reaction temperature is advantageous for the binding reaction in a way. The changes in the thermodynamic parameters of binding interaction at 37 and 47 ℃ indicated that the main binding force between cinnamic acid and human serum albumin was hydrophobic force. These provide important information for studying the pharmacological effects of cinnamic acid and the influence of cinnamic acid on the configuration change of HSA.
		2008 Vol. 28 (04): 904-907 [Abstract] ( 1771 ) PDF (595 KB) ( 509 )

	908	Studies on the Interaction between Alpinetin and Human Serum Albumin by Fluorescence Spectroscopy
		ZHANG Guo-wen,WANG An-ping,JIANG Ting
		DOI: 10.3964/j.issn.1000-0593.2008.04.026
		The interaction between alpinetin and human serum albumin (HSA) was studied by fluorescence and UV/Vis absorption spectroscopy. The results revealed that alpinetin caused the fluorescence quenching of HSA through a dynamic quenching procedure. The quenching constant was obtained at various temperatures. The binding locality was found to be an area 4.05 nm away from tryptophan residue in HSA based on Frster’s non-radiation energy transfer mechanism. The binding power between alpinetin and HSA is mainly the hydrophobic interaction according to the thermodynamic parameters. The effect of alpinetin on the conformation of HSA was analyzed by three-dimensional fluorescence spectra, contour spectra and synchronous spectra.
		2008 Vol. 28 (04): 908-912 [Abstract] ( 1870 ) PDF (1289 KB) ( 606 )

	913	Bovine Serum Albumin in the Presence of Zinc(Ⅱ) by Fluorescence Method
		WU Gen-hua^1,2,WANG Jie^1,2,CHEN Jin-long¹,GUO Chang¹,WANG Pei-san^1,2,WANG Dong-xiang^1,2,WANG Zhu-qing^1,2
		DOI: 10.3964/j.issn.1000-0593.2008.04.053
		The interaction between norfloxacin and bovine serum albumin，and the influence of Zinc(Ⅱ) on the system of norfloxacin and bovine serum albumin was studied under physiological condition by fluorescence method. It was shown that norfloxacin has a powerful ability to quench the BSA fluorescence via a nonradiative energy transfer mechanism. The fluorescence quenching data were analyzed according to Stern-Volmer equation and double-reciprocal equation, and the binding constant(K) and the binding sites(n) were obtained. In the system of binary complex of NFLX and BSA, K=6.80×10⁵ and n=1.21. There is a strong combination between NFLX and BSA, which offers the condition for the serum protein to be deposited and transported in vivo. Besides, the combination between NFLX and BSA becomes stronger in the presence of Zinc(Ⅱ). According to Stern-Volmer equation and double-reciprocal equation, the concentration of Znic(Ⅱ) is denser, and the binding constant(K) and the binding sites(n) are bigger. By studying the binding interaction between Zinc(Ⅱ), norfloxacin and BSA, the mechanism of the interaction among norfloxacin, Zinc(Ⅱ) and protein in organism, is furtherly discussed.
		2008 Vol. 28 (04): 913-916 [Abstract] ( 1981 ) PDF (758 KB) ( 558 )

	917	Determination of Hydrogen Peroxide in Rainwater by Fluorometry
		FANG Yan-fen,HUANG Ying-ping^*,LUO Guang-fu,LI Rui-ping
		DOI: 10.3964/j.issn.1000-0593.2008.04.016
		The present paper introduces a new method using spectrofluorimetric analysis to determine the concentration of hydrogen peroxide in rainwater. In this method, an oxidation reaction is conducted between ο-phenylenediamine (OPDA) and hydrogen peroxide in the buffer medium of NaAc-HAc at pH 4.48 to form a new product 2,3-diaminophenazine (DAPN). Then the fluorescence intensity of DAPN is measured and 426 and 554 nm are chosen as the excitation and emission wavelengths. Therefore, with the foreknown concentration of input hydrogen peroxide, a series of fluorescence intensities of DAPN are acquired according to a series of different concentration of hydrogen peroxide as input, greatly improving the selectivity and sensibility of the system. A relationship between the input concentration of hydrogen peroxide and the fluorescence intensity of DAPN is then obtained using a linear regression. Results show that fluorescence intensity of DAPN is in proportion to the increase in the concentration of hydrogen peroxide in the range of 9.0×10^-7-3.56×10^-5 mol·L^-1 almost linearly. The linear equation is F=1.15c(μmol·L^-1)+398.6(r=0.999 1) and the detection limit is 2.7×10^-7 mol·L^-1(n=11). The relative standard deviation of 11 parallel measurements with the concentration of H₂O₂ at 7.5×10^-6 and 3.0×10^-5 mol·L^-1, is 2.2 and 1.0%, respectively. Results from DPD method was used to verify this method. The interference of foreign iron was studied. Compared to the traditional methods, this binary system has a simplified operation and high sensitivity. The proposed method has been successfully applied to determine the concentration of hydrogen peroxide in rainwater.
		2008 Vol. 28 (04): 917-921 [Abstract] ( 2412 ) PDF (1327 KB) ( 512 )

	922	Preparation and Catalytic Activity for Degradation of Acidic Fuchsine of TiO₂ Photocatalyst
		YANG Wu,GUO Hao,ZHANG Wen-hao,XUE Zai-lan,CHENG Li-yan,BO Li-li,GAO Jin-zhang
		DOI: 10.3964/j.issn.1000-0593.2008.04.020
		In the paper, undoped and Pr₂O₃ doped TiO₂ nanoparticles were prepared by a sol-gel process using Ti(OC₄H₉)₄ as raw material and characterized by means of XRD TG-DTA, AFM, UV-Vis and FTIR. The photocatalytic activity of Pr₂O₃/ TiO₂ was evaluated by the photocatalytic degradation of acidic fuchsine. The factors affecting on photocatalytic activity of Pr₂O₃/ TiO₂, such as the content of doped Pr₂O₃, the calcined temperature and added amount of the catalyst etc. were discussed. It was shown that Pr doping hampers the transformation of TiO₂ crystal phase from anatase to rutile, and with Pr₂O₃ doping the particle diameter of Pr₂O₃/ TiO₂ samples decreased, the specific surface area increased and the photocatalytic activity improved. When doping amount of Pr is 0.8%, added amount of the catalyst is 0.03 g and the calcination temperature is 500 ℃, the degradation efficiency of acidic fuchsine reaches 97%. The photocatalytic degradation of acidic fuchsine by Pr₂O₃/ TiO₂ is a quasi-first order dynamic reaction.
		2008 Vol. 28 (04): 922-925 [Abstract] ( 170 ) PDF (993 KB) ( 489 )

	926	Study on the Spectra of Au/CeO₂ Catalysts Modified by La₂O₃ Additive
		ZHANG Qing,HE Zhen-liang,LI Jin-wei,ZHAN Ying-ying,LIN Xing-yi,ZHENG Qi^*
		DOI: 10.3964/j.issn.1000-0593.2008.04.024
		For Au-ceria catalysts prepared by deposition-precipitation method, the catalytic performance of water gas shift reaction was studied with different La loadings. In the complete doping range, ceria retains with its cubic fluorite structures. XRD, HRTEM and UV-Vis-DRS, studies showed that La doping can improve the activity of Au-ceria catalyst by stabilizing ceria and modifying its morphology. In addition, the test of catalyst stability evaluation also proved that a better stability performance of Au-ceria catalyst can be realized by appropriate La doping. The Au/ CL5.0 sample with 5 at% La doping showed the best performance in WGS reaction.
		2008 Vol. 28 (04): 926-929 [Abstract] ( 2483 ) PDF (1066 KB) ( 448 )

	930	Determination of Minor Elements in Stainless Steel by Laser-Induced Plasma Spectroscopy(LIPS)
		LI Jing¹,ZHAI Chao¹,ZHANG Shi-ding²,ZHANG Jian-qiu¹,MENG Xiang-ru¹
		DOI: 10.3964/j.issn.1000-0593.2008.04.054
		Laser-induced plasma spectroscopy (LIPS) is characterized by its non-contact and real-time analysis. Its application to the determination of steel composition can meet the need of high-speed, continuous and automatic production in large steel companies. In the present article the minor elements concentrations of aluminum, manganese, cobalt, molybdenum, and titanium in a series of stainless steel 1Cr18Ni9Ti samples were determinate by laser-induced plasma spectroscopy, based on a Nd∶YAG Q-switched solid laser with wavelength 1 064 nm as an exciting source and ICCD as detector. In the experiment the working delay time and gate time of ICCD were set suitably to get high signal-to-noise ratio emission spectral lines, and the internal standardization method related to matrix effect was used to deal with spectral data. Experiment results show that the concentration ratios of all the measured elements versus the reference element ferrum have a good linear relationship with the intensity ratios of them, the detection limits of the five tested elements are within 150 μg·g^-1.
		2008 Vol. 28 (04): 930-933 [Abstract] ( 1714 ) PDF (1106 KB) ( 526 )

	934	Effects of Soil Use along Yellow River Basin on the Pollution of Soil by Heavy Metals
		RUI Yu-kui¹,QU Lai-cai²,KONG Xiang-bin^1*
		DOI: 10.3964/j.issn.1000-0593.2008.04.021
		Because of the decrease in pasture and woodland proportion, soil loss is severe along the Yellow River basin. The Yellow River delta has been one of the deltas that form land most quickly. Research on the pollution of new land is important for its use and appraising the environment and food pollution along Yellow River basin. The contents of heavy metals (Mn, Cu, Zn, As, Cd, Pb, Hg and Cr) in new soils (2006) and old soils (1996) from Yellow River delta, were analyzed by the method of ICP-MS/ICP-AES, in order to determine the level of pollution along Yellow River basin. The results showed that the heavy metals pollution along Yellow River basin is increasingly severe, especially the concentrations of Mn, Cu, Zn, Cr and Cd in soil forming in 2006 are significantly higher than those in 1996, which should be noticed by our government.
		2008 Vol. 28 (04): 934-936 [Abstract] ( 2024 ) PDF (296 KB) ( 563 )

	937	Application of ICP-MS to Detection of Mineral Elements and Heavy Metals in Transgenic Cotton Fibre
		RUI Yu-kui,ZHANG Fu-suo^*,LU Ya-hai
		DOI: 10.3964/j.issn.1000-0593.2008.04.017
		With the rapid development of transgenic cotton, people begin to focus on its physiology and ecology. The present paper studied the contents of heavy metals and microelements in transgenic cotton fibre by ICP-MS/ICP-AES. The results showed that the contents of most microelements (B, Mg, Mn, Fe, Co, Ni, Cu, Zn, Se and Mo) detected in transgenic cotton fibre were lower those in regular cotton fibre, especially the contents of Zn which was several times lower. But the concentrations of Na, Si, P, K and Ca in transgenic cotton fibre were higher than those of regular cotton fibre, especially for Si. The concentrations of the heavy metals detected(Al, Pb, Cr, Cd, Sb, Tl and As)in transgenic cotton fibre were all lower than those in regular cotton fibre. All the data showed that the accumulation patterns of heavy metals and microelements in transgenic cotton fibre were cianged by the insertion of foreign genes.
		2008 Vol. 28 (04): 937-939 [Abstract] ( 939 ) PDF (296 KB) ( 517 )

	940	Determination of Metal Elements in Mongolian Medicine Chagederi by ICP-AES with Microwave Digestion
		Er-deng-sang¹,BAO Yin-da-lai²,Si Qin-ba-te-er³
		DOI: 10.3964/j.issn.1000-0593.2008.04.055
		In the study of the Mongolian medicine we found that the Mongolian medicine contains a great amount of trace elements and nutrition composition of amino acids etc, in which trace elements that human body needed are fairly rich but the heavy metals are very little. A method for the determination of Ca, Mg, Al, Fe, Mn, Sr, Cu, Zn and Pb in Mongolian medicine Chagederi (1^# and 2^#) by ICP-AES with microwave digestion was studied. The recoveries of standard addition are in the range of 97.5%-105.5%. The relative standard deviation is ≤2.88, and the detection limit is in the range of ≤0.009 μg·L^-1. The results show that 1^# and 2^# have some differences and the medicine property and drug effect has some relation with trace elements.
		2008 Vol. 28 (04): 940-942 [Abstract] ( 1648 ) PDF (461 KB) ( 475 )

	943	Determination of Mercury in Boletus Impolitus by Flow Injection-Atomic Absorption Spectrometry
		LI Tao¹,WANG Yuan-zhong²
		DOI: 10.3964/j.issn.1000-0593.2008.04.019
		Various test conditions and effect factors for the determination of mercury by flow injection-atomic absorption spectrometry were discussed, and a method for the determination of mercury in Boletus impolitus has been developed. The linear range for mercury is 0-60 μg·L^-1. The relative standard deviation is less than 3.0%, and the recovery is 96%-107%. This method is simple, rapid and has been applied to the determination of mercury in Boletus impolitus samples with satisfactory results.
		2008 Vol. 28 (04): 943-945 [Abstract] ( 1869 ) PDF (359 KB) ( 515 )

	946	Spectral Analysis of Ceramic-Painting Pigments from Taosi Site
		LI Nai-sheng¹,YANG Yi-min²,HE-Nu³,MAO Zhen-wei⁴
		DOI: 10.3964/j.issn.1000-0593.2008.04.056
		Based on the analysis of Raman,IR spectroscopy and XRD methods, the structure of the different pigments and bond in red pigment in the ceramic from Taosi site in Xiangfeng county, Shanxi province was analyzed. It is very prominent that both red and white pigments have been well preserved. The red pigment was identified as HgS, while white pigment is CaCO₃, and the bond in red pigment is CaCO₃, which was made from white lime, and the reasons for its formation is because of carbon dioxide in air, which was absorbed by white lime over long history. Moreover, it was indicated that the Raman and IR spectra are more effective for identifying the ancient pigments in very few quantities than XRD. Furthermore, the fact that quartz was unfound in vermilion, suggested that the technique for synthetic vermilion might have been known in 4 000 years ago in Taosi site.
		2008 Vol. 28 (04): 946-948 [Abstract] ( 2014 ) PDF (765 KB) ( 642 )

	949	Studies on Simultaneous Quantitative Determination of Overlapping Spectra Using Chemometric Techniques
		GAO Ling,REN Shou-xin
		DOI: 10.3964/j.issn.1000-0593.2008.04.018
		Based on comparative study of eight chemometric denoising methods, a wavelet packet transform Elman recurrent neural network (WPERNN) method was developed to study simultaneous quantitative determination of overlapping spectra. The quality of noise removal and ability of regression were improved by combining wavelet packet transform with Elman recurrent neural network. Through optimization, the wavelet function, the wavelet packet decomposition levels as well as the structure and parameters of Elman recurrent neural network were selected. Two programs, PWPERNN and PERNN, were designed to perform WPERNN and ERNN calculation. Seven kinds of chemometric methods were applied in the present study for comparison. Experimental results showed that the WPERNN method was successful and better than the other 6 methods.
		2008 Vol. 28 (04): 949-952 [Abstract] ( 668 ) PDF (678 KB) ( 444 )

	953	Optimally Designing the Probe of the Near Infrared Oximeter to Detect Human Tissue Oxygen Saturation Non-Invasively
		TENG Yi-chao¹,YE Da-tian²,LI Yue³,HUANG Lan¹,WU Xian-you³,DING Hai-shu^1*,JIN Guo-fan⁴
		DOI: 10.3964/j.issn.1000-0593.2008.04.057
		Human tissue oxygen saturation (rSO₂) can be monitored non-invasively and in real time by near infrared spectroscopy (NIRS) based on spatially-resolved spectroscopy. To expand the clinical applications of the NIRS oximeter developed by our group based on the above principle, the accuracy of rSO₂ must be ensured and enhanced as far as possible. In the present paper, the influences of the probe configuration, especially the distance between the detectors and the wavelength discreteness of the light source, on the accuracy of rSO₂ were discussed. The results indicate that (1) to obtain rSO₂ accurately, two detectors need to be used, where the distance between them should be in the range of 5-20 mm and they should be both at least 20 mm apart from the light source; (2) there can be significant error in rSO₂ (＞10%) induced by the discreteness of the two emission wavelengths especially the shorter one of the light source, so the real emission wavelengths must be accurately measured and the corresponding extinction coefficients of deoxygenated and oxygenated hemoglobin (Hb and HbO₂) must be used in order to avoid this error. The above conclusions can be the guidance to optimally design the probe, which has been achieved in our NIRS oximeter.
		2008 Vol. 28 (04): 953-957 [Abstract] ( 3586 ) PDF (1296 KB) ( 738 )

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