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2007 Vol. 27, No. 07 Published: 2007-07-26

光谱学与光谱分析

	1249	Blind Deconvolution Algorithm for Spectrogram Super-Resolution Restoration
		YANG Huai-dong,XU Li,CHEN Ke-xin,HUANG Xing-yue,HE Qing-sheng,TAN Qiao-feng,JIN Guo-fan
		Deconvolution is an important way to realize spectrogram super-resolution restoration. Blind deconvolution is superior to the traditional one in that it does not need a well prepared convolution core. Taking advantages of the features of spectrogram and the existing achievements of spectrogram deconvolution,the authors bring forward a scheme to adapt the space domain iterative blind deconvolution method to spectroscopy application. Moreover,after probing into the spectrogram degradation described by convolution,computational models for spectrum convolution and Gauss fitting are worked out to meet the requirements of blind deconvolution algorithm. Accompanying results are simulations with MATLAB7.0. They shows that for the given spectrum and point spread function of Gauss type the blind deconvolution algorithm works well and a resolution enhancement of 30% can be achieved under a signal-to-noise ratio of 50 dB.
		2007 Vol. 27 (07): 1249-1253 [Abstract] ( 1298 ) PDF (1425 KB) ( 701 )

	1254	Quantitative Study on Errors in Evaluation of Trace Gases by Long Path Differential Optical Absorption Spectroscopy
		LI Su-wen^1,2,LIU Wen-qing¹,XIE Pin-hua¹,ZHANG Yu-jun¹,LI Ang¹,CHEN Teng-yun¹
		Long path differential optical absorption spectroscopy (LP-DOAS) can be used to retrieve the concentration of trace gases based on the principle of least squares. LP-DOAS permits the sensitive measurement of concentrations of trace gases. However,the calculation of a statistically sound measurement precision still remains an unsolved problem. The absorbance of atmospheric trace gases is usually very weak,so the interference caused by the occurrence of non-reproducible spectral artifacts often determines the detection limit and the measurement precision. These spectral artifacts bias the least squares fitting result in two respects. Spectral artifacts are falsely interpreted as real absorption,and spectral artifacts add non-statistical noise to spectral residuals,resulting in a significant underestimation of the least squares fitting error. Monte Carlo method was presented to investigate the evaluation errors in DOAS spectra accurately. Residual inspection by cyclic displacement was used to estimate the effect of false interpretation of the artifact structures. The evaluation of simulated atmospheric measurement spectra shows that Monte Carlo method yields a good estimate of the spectra evaluation error. It is approximately real error,factors of errors are 1.13,but errors are ordinarily underestimated by err(LSQ),and factors of errors are 3.12.
		2007 Vol. 27 (07): 1254-1258 [Abstract] ( 2319 ) PDF (2090 KB) ( 580 )

	1259	Study on Temperature Dependence of Ultraviolet Absorption Cross Sections of Nitric Oxide at High Temperatures
		ZHOU Jie,ZHANG Shi-liang,CHEN Xiao-hu
		To study the temperature dependence of ultraviolet absorption characteristics of NO species in flue gas,the absorption cross sections of NO in the spectral region 200-230 nm at temperatures ranging from 285 to 410 K were measured using a grating monochromator with 0.2 nm resolution,a deuterium lamp and a specially-fabricated closed sample cell. The absorption spectrum of NO consists of discrete bands superimposed on a continuous base. Results indicated that discrete absorption bands were present with a fixed wavelength interval of roughly 10.5 nm. The peaks of discrete bands decreased first and started to increase later as the temperature rose from 285 to 410 K,with a maximum relative variation of 19.3%. Peak position and half width of the absorption peaks did not exhibit apparent change with the variation of temperature. Continuous absorption cross section increased monotonously with the temperature,and the variation gradient gradually decrease with wavelength red shift. The absorption cross section of NO should not be considered as constant when applied in online monitoring of NO concentration in flue gas. A compensation calculation of absorption cross section with respect to temperature effect is indispensable for the purpose of improving online measurement precision of NO concentration.
		2007 Vol. 27 (07): 1259-1262 [Abstract] ( 2339 ) PDF (1611 KB) ( 952 )

	1263	Study of Transmittance of ZnO Film Deposited on Different Substrate
		YUAN Guang-cai,XU Zheng^*,ZHANG Fu-jun,WANG Yong,ZHAO De-wei,XU Hong-hua
		ZnO films were deposited on different structural substrate by rf-reactive Magnetron sputtering. The optical characteristics of ZnO films were studied by X-ray diffraction and optical transmission spectrum. The ZnO films deposited on the Al₂O₃/AlN compound substrate had better crystallized and had a higher transmittance compared to the ones on AlN substrate. The optical characteristics of ZnO films were studied after all samples with a series of annealing temperature from 200 ℃ to 500 ℃. When the annealing temperature was 400 ℃,crystallization and c-axis (002) oriented of the ZnO film got best,and average optical transmittance reached 88% in the range visible light. While annealing temperature went beyond 450 ℃,the crystallized structure of ZnO films was broken;the distance between O and Zn atoms became bigger. The authors found that the higher annealing temperature make against crystallization of ZnO thin film and increased density of defect states and dispersion mechanisms and reduced optical characteristics of ZnO film,and average optical transmittance of ZnO films reached 80% in the range of visible light at 500 ℃.
		2007 Vol. 27 (07): 1263-1266 [Abstract] ( 1192 ) PDF (1418 KB) ( 699 )

	1267	Effects of Topological Defects on the Electronic Structure and Optical Spectrum of Single-Wall Carbon Nanotubes
		XIE Fang¹,HU Hui-fang^1*,WEI Jian-wei¹,ZENG Hui¹,PENG Ping²
		The energy band structures,optical absorption spectra and reflectivity of the semiconducting single-wall carbon nanotubes (7,0) and (8,0),with symmetrical Stone-Wales defects on (7,0) and symmetrical Stone-Wales defects on (8,0) and (7,0)-(8,0) SWCNT heterojunction were studied using the density functional theory,and the results were compared. It is shown that the energy band structures have changed obviously,and according to different kind of defects the Fermi energy levels were shifted in different direction. The absorption and reflectivity weakened obviously and red shift of absorption peak and reflectivity peak have occurred in the lower energy region,when the carbon nanotube contained topological defects compared to perfect single-wall carbon nanotubes. There was a distinct peak in the five carbon nanotubes at the photon energy of about E=13 eV,and the peak shifted to high energy region when the nanotube contained defects. The results were analyzed and discussed theoretically. The authors can take advantage of the photoelectricity property created by topological defect to design photoelectricity device.
		2007 Vol. 27 (07): 1267-1270 [Abstract] ( 2045 ) PDF (1892 KB) ( 662 )

	1271	TDHF Study of Electronic Absorption Spectrum of (μ-L1)(μ-L2)-Decacarbonyl Triosmium
		ZENG Rong-ying¹,TANG Wen-qing¹,KUANG Dai-zhi¹,CHEN Zhi-min¹,LU Song²,YI Xiang-hui²
		Ab initio method was used to optimize the molecular geometry for a series of clusters (μ-L1)(μ-L2)- decacarbonyltriosmium[L1,L2=H,Cl,Br,I] at HF/CEP-4G level. The related chemical properties of clusters,in particular,the regularities of the bridge halogen effects on spectroscopic properties and bonding properties were discussed. The calculation results of the frontier molecular orbital showed that M—M bonds were mainly composed of s and d atomic orbitals. From Cl to I,with the atom number of bridge ligand increasing,HOMO and NHOMO orbitals on the O_s3(CO)₁₀(μ-L)₂ clusters and HOMO on the O_s3(CO)₁₀(μ-H)(μ-L) clusters become higher,while Δε_L-H and Δε_L-NH energies become lower,so the authors predicted that the electronic absorption bands of clusters are shifted to infrared region. Excited states of clusters calculated with TDHF show that the transition of cluster O_s3(CO)₁₀(μ-H)₂(I) is mainly π→σ^* and σ→σ^,while the electronic absorption of other clusters O_s3(CO)₁₀(μ-H)(μ-L) [L=Cl,Br,I] and O_s3(CO)₁₀(μ-L)₂[L=Cl,Br] is mainly from σ→σ^ transition. From Cl to I,with the atom number of bridge ligand increasing,the electronic absorption band of cluster is shifted to infrared region,and also the absorption becomes weaker.
		2007 Vol. 27 (07): 1271-1275 [Abstract] ( 442 ) PDF (1107 KB) ( 548 )

	1276	Performance of Polymer Light-Emitting Diodes with Cathode Modify Layers PEO/LIF
		SUN Xin,HOU Yan-bing^*,LIU Jun,SHI Quan-min,LI Yan,JIN Hui,LU Jing
		Polymer light-emitting diodes(PLEDs)devices based on MEH-PPV were fabricated. The performance of PLEDs device with inserting insulating layer PEO nserted between the metal cathode and emissive polymer was enhanced. Furthermore,when cathode Al was modified by PEO/LiF,the threshold,the luminescence intensity,the efficiency and stability of the device were improved significantly. Experiment results show that the improvement of the device performance is caused by the introduction of PEO. The PEO between the metal cathode and emissive polymer works as the carrier barrier for carriers,and the injection of holes is restrained by the accumulation of holes on the surface. Meanwhile,electron injection is enhanced,and the dissociation of exciton is reduced.
		2007 Vol. 27 (07): 1276-1278 [Abstract] ( 312 ) PDF (1175 KB) ( 533 )

	1279	Synthesis of Two Different Structural Aromatic Carboxylic Acid Complexes with Terbium by Solid State Reaction at Low Temperature and Studies on Luminescence Property
		LI Wen-xian,ZHANG Rui-ping,GUO Lei,XIA Hai-ting,CHEN Li-juan
		Two solid complexes of terbium with phenylacetic acid (L₁) and phenyl-hydroxylacetic acid (L₂) were synthesized by solid state reaction at low temperature,and the complexes were characterized by chemical analysis. Elemental analysis and rare earth coordination titration studies suggested that the composition of the complexes is Tb(L₁)₃·H₂O and Tb(L₂)₃·4H₂O respectively. IR spectra and ¹H NMR studies indicated that the coordination fashion of the two ligands with Tb(Ⅲ) is different. The ligand (L₁) is bonded with Tb(Ⅲ) ions by two oxygen atoms in carboxyl group which coordinate as a symmetrical chelate bidentate group. The ligand (L₂) is bonded with Tb(Ⅲ) ions by one oxygen atom in carboxyl group. The molar conductivity in DMSO solvent indicates that all complexes are non-electrolyte. The fluorescence spectra of complexes and phosphorescence spectra of the ligands showed that all of the two ligands were sensitized differently by Tb³⁺ ions for fluorescence intensity,which indicates that the triplet state energy of ligands and the different structure of complexes play an important role in the luminescence of complexes. Fluorescence intensity of Tb(L₁)₃·H₂O is smaller than that of Tb(L₂)₃·4H₂O. So the structure of ligand carboxylic acid has an effect on Tb³⁺ luminescence in these complexes.
		2007 Vol. 27 (07): 1279-1282 [Abstract] ( 1759 ) PDF (1127 KB) ( 552 )

	1283	Influence of K⁺ and Al³⁺ on the Optical Properties of Er³⁺ Doped Sol-Gel Derived Silica Glasses
		MAO Yan-li,PAN Xin-hua,LIN Bing-chen
		Al³⁺ and K⁺ ions were introduced in Er³⁺-doped silica glass successfully through Sol-gel route. The optical characterizations including absorption spectra,transmission spectra,photofluorescence spectra,up-conversion spectra,Raman spectra and fluorescence decay lifetime were undertaken on the samples. The results show that not only the fluorescence intensity was strenthened by more than 20 and 70 times，but also the lifetime of Er³⁺ ions in Al³⁺-doped and K⁺ and Al³⁺-codoped samples was prolonged to 7.1 and 11.2 ms from 4.8 ms，respecticely. And by analysing the results，the authors concluded that the influences of Al³⁺ and K⁺ on Er³⁺ ions are completely different. And the authors found that Er³⁺ ions in silica glass may have two up-conversion mechanisms: two-phonon absorption and energy-transfer up-conversion using 980 nm excitation.
		2007 Vol. 27 (07): 1283-1286 [Abstract] ( 1693 ) PDF (1439 KB) ( 550 )

	1287	Preparation and Characterization of Long-Afterglow Nanophosphors CaTiO₃∶Pr
		QI Yan,MENG Jian-xin^*,SHI Chao-pu,ZHANG Wen-wen
		CaTiO₃∶Pr nanophosphors were prepared with a gel-network precipitation technique using cheap inorganic precursors. The samples,being well dispersed and sphere-like with an average diameter of 100 nm,were observed with transmission electron microscope (TEM). The mechanism of coprecipitation and crystallization was discussed briefly based on TG-DTA and the X-ray diffractometer (XRD) results. The luminescent properties were investigated by the fluorescence spectrophotometer. The conditions of the preparation process were also studied systematically and the optimal conditions were concluded. The results show that the products with strongest luminescence intensity could be prepared at 1 100 ℃ for one hour,and the luminescent features of samples synthesized by the gel-network precipitation technique are similar to those by solid-state reaction,while the calcining temperature is reduced about 200 ℃. In conclusion,uniform long-afterglow nanophosphors CaTiO₃∶Pr were successfully synthesized with simple apparatus at low cost.
		2007 Vol. 27 (07): 1287-1290 [Abstract] ( 1100 ) PDF (1468 KB) ( 533 )

	1291	Study on the DL-Homocysteic Acid Interacting with Metal Ions
		JIA Hui-zhen²,LIU Yu-feng¹,LI Wei-hong^1*,WU Jin-guang¹
		The complexes of DL-homocysteic acid (DLH) with Na⁺,Cu²⁺,Zn²⁺ and Ni²⁺ were synthesized and elemental analyses were used to detect the compositions of these complexes. FTIR spectroscopy was employed to study these coordination structures. The results indicated that all the amino,carboxyl and sulfonate groups of DLH may have direct or indirect interactions with Na⁺,Cu²⁺,Zn²⁺ and Ni²⁺. The bond strength between metal ions and oxygen of the carboxyl as well as that between metal ions and the amino group are in the order of Cu²⁺＞Zn²⁺＞Ni²⁺,where carboxyl with different ions may take different coordination modes in these complexes,as indicated from the difference between its asymmetric and symmetric stretching vibration.
		2007 Vol. 27 (07): 1291-1294 [Abstract] ( 1807 ) PDF (1064 KB) ( 505 )

	1295	FTIR Analysis of Benign and Malignant Pleomorphic Adenoma Tissues
		ZHU Jing-ping¹,HU Hao-tun²,XIANG Rong¹,YI Wen-hui¹,LIU Zheng²
		The FTIR(Fourier transform infrared) spectra of benign pleomorphic adenoma tissues and malignant ones were investigated using the spectrometer GX FTIR Spectroscopy. The results indicated that there were infrared spectra difference between the benign adenoma tissues and the malignant ones in some bands. Compared to the benign adenoma tissues,the contents of nucleic acid relative to the collagen protein and the adipose relative to the protein both increase in malignant ones.
		2007 Vol. 27 (07): 1295-1298 [Abstract] ( 2203 ) PDF (1261 KB) ( 584 )

	1299	Study on the Methods and Applications of Near-Infrared Spectroscopy Chemical Pattern Recognition
		LI Yan-zhou,MIN Shun-geng,LIU Xia^*
		Near infrared spectroscopy pattern recognition technique is an important part of modern near infrared spectroscopy technique. In the present paper,main methods of near infrared spectroscopy chemical pattern recognition and some recent developments are introduced. Basic principles of the methods in cluster analysis,discriminant analysis and latent projection are discussed,including some new methods such as support vector machines (SVM),bubble agglomeration algorithm (BA) and focal eigen functions (FEF) etc. Finally,the applications of near infrared spectroscopy pattern recognition technique in agriculture,pharmaceutical industry,food analysis,petroleum industry and other fields are reviewed.
		2007 Vol. 27 (07): 1299-1303 [Abstract] ( 2050 ) PDF (1006 KB) ( 640 )

	1304	Evaluation of Fresh Sample of Alfalfa Silage Through Near Infrared Reflectance Spectroscopy (NIRS)
		CHEN Peng-fei¹,RONG Yu-ping^1*,HAN Jian-guo¹,WANG Ji-hua²,ZHANG Lu-da³,XU Xiao-jie⁴
		It is very important to evaluate the fresh sample of alfalfa silage using near infrared reflectance spectroscopy technology (NIRS) for animal production. The nutrient content of forage means the contents of dry matter (DM),crude protein (CP),neutral detergent fiber (NDF),and acid detergent fiber (ADF) in the forage. Because of the high moisture content,it is difficult to make uniform samples for fresh forage and to get useful information from the spectrum. Therefore,it is hard to use NIRS analysis. In order to evaluate the feasibility of using NIRS to analyse the fresh alfalfa silage,the DM,CP,NDF and ADF contents of fresh alfalfa silage were evaluated by the near infrared reflectance spectroscopy model in this experiment using partial least square regression (PLS),Fourier transform technology and sample preparation with liquid nitrogen technology. The analysis samples were obtained through different cultivars,maturity,cuttings and ensiling method. The cross validation was determined between 0.884 6-0.989 8. The standard error of cross validation was between 3.9 and 9.7 g·kg-1 fresh weight. Fifty samples were used to test the performance of the models. The coefficients of correlation between the chemical value and the NIRS value are between 0.939 7 and 0.994 9,and the root mean square errors of prediction are between 1.9 and 8.3 g·kg^-1 fresh weight. The results showed that NIRS could be used to evaluate the nutrition of fresh forage.
		2007 Vol. 27 (07): 1304-1307 [Abstract] ( 2040 ) PDF (1123 KB) ( 565 )

	1308	Quality Prediction of Alfalfa Hay Using Fourier Transform Near Infrared Reflectance Spectroscopy
		NIE Zhi-dong¹,HAN Jian-guo^1*,YU Zhu¹,ZHANG Lu-da²,LI Jun-hui³,ZHONG Yong⁴,LIU Fu-yuan⁴
		Alfalfa hay has high nutritive value,and it is one of the most important protein feed for domestic animals. The quality parameters of alfalfa hay,including CP,Ash,NDF,ADF,ADL and IVDMD,were predicted using Fourier transform near infrared reflectance spectroscopy with PLS regression in this test. Then the 6 models were validated by cross-validation and external-validation. The results indicated that FT-NIR models of alfalfa hay quality have considerable accuracy and precision： the correlation coefficient of cross-validation is 0.953 88 to 0.990 19,and the RMSECV is 1.980-0.345;The correlation coefficient of external-validation is 0.963-0.990. By using FT-NIR,analysis can rapidly and accurately determine the quality of alfalfa without any chemical reagent. This method is of great significance for analysing the trait of alfalfa production,the quality determination,the estimation of germ plasm resource,and the identifying and selecting of hybridized generations in alfalfa research of China.
		2007 Vol. 27 (07): 1308-1311 [Abstract] ( 1816 ) PDF (1345 KB) ( 699 )

	1312	Study on the Effect of Electric Field on the Secondary Structure of SOD by FTIR Spectroscopy
		DENG Yi-bing¹,YANG Ti-qiang²
		After the SOD (superoxide dismutase) was treated with different strength of electric field,the effect of electric field on the secondary structure of SOD was studied by FTIR (Fourier-transformation infrared spectroscopy). The results have shown that different electric field strength has different effects on the secondary structure contents of the SOD. As compared with the contrast,the relative contents of α-helix and β-sheet were decreased,while β-turn content increased. The random coil contents were increased except for the 1.0 kV·cm^-1. The electric treatment tends to transform the α-helix and β-sheet into β-turn and random coil,and different strength of electric field has a different effect on the transformation. The changes in SOD activity have a direct relationship to the contents of β-sheet.
		2007 Vol. 27 (07): 1312-1315 [Abstract] ( 1189 ) PDF (1520 KB) ( 752 )

	1316	Study on the Compatibility of Medicines of Sini-Tang by Using Fourier Transform Infrared Spectroscopy
		LIU Hong-xia¹,SUN Su-qin^1*,YANG Jun-shan²
		Fourier transform infrared spectroscopy (FTIR) was applied to analyze the different sini-tang formulas. The findings indicated that the FTIR spectra of different formulas show certain regular changes. According to the identification and assignment of the characteristic peaks,it is clear how the interaction of each single drug in the compound and the administrated amount influence the formulas. This method offers a new thought for exploring the formulas research of traditional Chinese medicine.
		2007 Vol. 27 (07): 1316-1318 [Abstract] ( 1687 ) PDF (1351 KB) ( 614 )

	1319	Inversion of Winter Wheat Foliage Vertical Distribution Based on Canopy Reflected Spectrum by Partial Least Squares Regression Method
		WANG Ji-hua¹,HUANG Wen-jiang¹,LAO Cai-lian²,ZHANG Lu-da²,LUO Chang-bing³,WANG Tao²,LIU Liang-yun¹,SONG Xiao-yu¹,MA Zhi-hong¹
		With the widespread application of remote sensing (RS) in agriculture,monitoring and prediction of crop nutrition condition attracts attention of many scientists. Foliar nitrogen content (N) is one of the most important nutrients for plant growth,and vertical leaf N gradient is an important indicator of crop nutrition situation. Investigations have been made on N vertical distribution to describe the growth status of winter wheat. Results indicate that from the canopy top to the ground surface,N shows an obvious gradient decreasing trend. The objective of this study was to discuss the inversion method of N vertical distribution with canopy reflected spectrum by the partial least squares regression (PLS) method. PLS was selected for the inversion of upper,middle and lower layers of N. To improve the accuracy of prediction,the N in the upper layer as well as in the middle and bottom layers should be taken into consideration when crop nutrition condition is appraised by RS data. The established models by the observed data in year 2001-2002 were validated by the data in year 2003-2004. The inversion precision and error were acceptable. It provided a theoretic basis for widely and non-damaged variable rate nitrogen application of winter wheat by canopy reflected spectrum.
		2007 Vol. 27 (07): 1319-1322 [Abstract] ( 2283 ) PDF (1484 KB) ( 753 )

	1323	New Method of Mixed Gas Infrared Spectrum Analysis Based on SVM
		BAI Peng^1,2,XIE Wen-jun³,LIU Jun-hua¹
		A new method of infrared spectrum analysis based on support vector machine(SVM) for mixture gas was proposed. The kernel function in SVM was used to map the seriously overlapping absorption spectrum into high-dimensional space,and after transformation,the high-dimensional data could be processed in the original space,so the regression calibration model was established,then the regression calibration model with was applied to analyze the concentration of component gas. Meanwhile it was proved that the regression calibration model with SVM also could be used for component recognition of mixture gas. The method was applied to the analysis of different data samples. Some factors such as scan interval,range of the wavelength,kernel function and penalty coefficient C that affect the model were discussed. Experimental results show that the component concentration maximal Mean AE is 0.132%,and the component recognition accuracy is higher than 94%. The problems of overlapping absorption spectrum,using the same method for qualitative and quantitative analysis,and limit number of training sample,were solved. The method could be used in other mixture gas infrared spectrum analyses,promising theoretic and application values.
		2007 Vol. 27 (07): 1323-1327 [Abstract] ( 220 ) PDF (1149 KB) ( 941 )

	1328	Determination of Holocellulose and Lignin Content in Chinese Fir by Near Infrared Spectroscopy
		HUANG An-min,JIANG Ze-hui^*,LI Gai-yun
		The contents of holocellulose and lignin of wood are important determinants of the pulping quality of wood. The determination of holocellulose and lignin contents using traditional chemical methods is a costly and time-consuming process. Near infrared reflectance (NIR) analysis offers a fast,nondestructive testing and low cost alternative for prediction of wood quality. In the present article,the total amounts of holocellulose and lignin contents of 48 samples were analyzed according to standard wet-chemical method. All samples were milled using a Standard Wiley knife mill with a 2 mm screen. The 2 mm material was sieved with a 40-60 mesh sieve. Then,near infrared (NIR) spectra were collected in diffuse reflectance from samples of meal contained in a spinning cup by an analytical spectral devices (ASD) Lab Spec at wavelengths between 350 nm and 2 500 nm. The raw spectra were pretreated by the second derivative and smoothing,then the NIR model was built using partial least-squares statistical analysis and full cross validation. The coefficients of correlation (r) of calibration and validation for holocellulose were 0.96 and 0.93,respectively;the standard error of calibration (SEC) and the standard error of prediction (SEP) were 0.39 and 0.50,respectively. For lignin,the values for r of calibration and validation were 0.99 and 0.90,while the SEC and SEP were 0.10 and 0.28,respectively. It was concluded that NIR analysis is a reliable,fast and nondestructive testing predictor of holocellulose and lignin content of wood in Chinese fir.
		2007 Vol. 27 (07): 1328-1331 [Abstract] ( 1722 ) PDF (1114 KB) ( 1046 )

	1332	Quantitative Determination of Soluble Solid Content in Bayberry Juice Using Near-Infrared Spectroscopy Technique
		XIE Li-juan,LIU Dong-hong^*,ZHANG Yu-huan,XU Hui-rong,YE Xing-qian,YING Yi-bin
		Near-infrared transmittance spectra of bayberry juice of different varieties in Zhejiang province were obtained and a quantitative analysis was carried out. Leverage value,studentized residue and sample’s Mahalanobis distance were applied to detect the outlier sample,and different wave number ranges and resolutions were chosen for partial least squares (PLS) regression to abstract spectral information effectively. The best factor,resolution and optimum wave number range were determined. Analysis results show that one sample was an outlier and deleted,and the best model gave the relative high correlation coefficient of 0.957 85,RMSEC,RMSEP and RMSECV of 0.431,0.925 and 1.07° Brix,respectively,when the best wave number range was 4 000-12 267.46 cm^-1,and the best factor and resolution were 8 and 4 cm^-1,respectively. The results indicate that it is feasible to use NIR spectroscopy technique for quantitative analysis of bayberry juice soluble solid content.
		2007 Vol. 27 (07): 1332-1335 [Abstract] ( 1757 ) PDF (1135 KB) ( 945 )

	1336	Artificial Neural Networks for the Identification of Infrared Spectra of Ilex Kudingcha
		PANG Tao-tao,YAO Jian-bin,DU Li-ming^*
		In order to identify Ilex Kudingcha,two kinds of models of artificial neural networks (ANN),i.e. competitive neural network and back propagation neural network,were used to analyze their infrared spectra. Ilex Kudingcha samples were collected by Fourier transform infrared (FTIR) spectra. Twenty five samples were gathered as a train set,and 11 samples as a test set,then their training was performed using two networks each. The results show that the identification of Ilex Kudingcha from different areas can be effectively performed with the competitive neural network and BP network,but the competitive neural network is used in the identification of different grades of Ilex Kudingcha. The results were better in training speed and accuracy with the competitive neural network. In conclusion,the competitive neural network combined with FTIR spectroscopy is a good method for the identification of Ilex Kudingcha.
		2007 Vol. 27 (07): 1336-1339 [Abstract] ( 1682 ) PDF (1369 KB) ( 708 )

	1340	Raman Characterization of Rutile Phase Transitions under High-Pressure and High-Temperature
		XIAO Wan-sheng¹,ZHANG Hong¹,TAN Da-yong¹,WENG Ke-nan¹,LI Yan-chun²,LUO Chong-ju²,LIU Jing², XIE Hong-sen³
		The pressure-induced phase transition of rutile-structured TiO₂ was investigated by in-situ Raman spectrum method in a laser-heated diamond anvil cell (DAC). The experiment was conducted at 35 GPa under quasihydrostatic conditions using argon as medium. At room temperature,the rutile-type TiO₂ begins to transform to baddeleyite-type phase at 13.4 GPa and completes at 21 GPa,and this new high-pressure structure retains up to 35 GPa,the upmost pressure used in this study. At the pressure of 29.4 GPa the sample of baddeleyite-type TiO₂ was heated by an YAG laser to about 1 000-1500 ℃,and then the baddeleyite phase transformed to a Pbca phase. The Pbca phase was heated again at 35.0 GPa and it was still stable. The sample then began to be decompressed,and the Pbca phase of TiO₂ transformed to baddeleyite structure at 26.3 GPa,which stayed stable to 11.4 GPa. The formation of Pbca phase from baddeleyite phase needs the condition of high temperature,it transforms back to baddeleyite structure completely at pressure of a little below that on its formation,which suggests the boundary of the two phases can be determined at about 28 GPa. At 7.6 GPa,and the Raman spectrum shows the characteristics of the mixture of two phases of baddeleyite-type and α-PbO₂-type,which indicates that the baddeleyite phase transforms to α-PbO₂ phase at about 7 GPa. The α-PbO₂-type TiO₂ is metastable under ambient condition.
		2007 Vol. 27 (07): 1340-1343 [Abstract] ( 240 ) PDF (1161 KB) ( 1008 )

	1344	Quantitative Determination of Glucose by Internal Standard Laser Raman Spectra
		WU Xiao-qiong¹,ZHENG Jian-zhen¹,LIU Wen-han^1*,LIN Zhen-xing²
		In the present paper we report quantitative analysis of glucose using internal standard laser Raman spectra. A good linear correlation was observed between the intensities of the —COO band at 1 125 cm^-1 using excition wavelength of 632.81 nm(r=0.998 8) and the glucose concentration over the range 0-1.8 mol·L^-1. Band intensities were normalized against an internal standard (water band at 1 643 cm^-1),and the limit of detection (L.O.D.) of glucose is 0.022 7 mol·L^-1. The interference ions would not influence the quantitative analysis. When this method was used to determine 5% glucose NaCl，5% glucose,and 10% glucose injections,the result showed that the recoveries are 71.88%-126.31%,81.02%-124.89% and 74.87%-121.32%,and the RSDs are 5.44%,4.34% and 0.94%,respectively. The non destructive,non intrusive nature of the method makes internal standard laser Raman spectra a convenient,accurate,and green quantitative analysis method.
		2007 Vol. 27 (07): 1344-1346 [Abstract] ( 639 ) PDF (1254 KB) ( 1025 )

	1347	Raman Micro-Spectroscopy of Single Blood Platelets
		WANG Gui-wen¹,YAO Hui-lu¹,HE Bi-juan²,PENG Li-xin¹,LI Yong-qing³
		The authors collected the Raman spectra of single blood platelets of human,pig,rat and rabbit suspended in saline solution by using a laser tweezers Raman spectroscopy (LTRS) setup. A single platelet cell was trapped in the focus of a near-infrared laser beam at 785 nm and the excited Raman spectrum was acquired. For each species,the Raman spectra of up to 20 platelet cells were acquired and were used to perform a principal components analysis (PCA) or a discriminate function analysis (DFA). The average Raman spectra indicate that the vibration bands at 1 524 and 1 157 cm^-1 of human platelets are obviously different from those of the platelets from pig,rat and rabbit. The Raman intensities at 1 157 and 1 524 cm^-1 bands are significantly high for human platelets. The ratio I_{1 157}/ I_{1 003} of human platelets was 0.795,but those of pig,rat and rabbit were 0.532,0.502 and 0.485,respectively. In addition,the platelets from four different species can be discriminated with multivariate analysis. These findings demonstrate that the LTRS,combined with multivariate analysis,could be used to rapidly discriminate platelets from various species and may find valuable application in rapid sensing of biochemical changes in a single cell.
		2007 Vol. 27 (07): 1347-1350 [Abstract] ( 2315 ) PDF (1488 KB) ( 694 )

	1351	Synthesis,Characterization and Study on Vibration Spectra of Potassium Triborate
		ZHANG Jin-ping,SUN Yong,YANG Gang,LI Zuo-hu^*
		Potassium triborate was synthesized with potassium carbonate and boric acid by controlling suitable feed mixture ratio,reaction temperature and dehydration temperature in the self-designed boiling reactor. According to chemical analysis,the formula of the synthetics was monohydrate potassium triborate (KB₃O₅·H₂O). It’s structure was characterized by XRD,FTIR,Raman and TG,and it was found by XRD analysis that the synthetics was amorphous solid. FTIR and Raman spectroscopy analysis show that three coordination B₍₃₎—O bond,four coordination B₍₄₎—O bond,and hydroxy and triborate anions existed in the formula of the synthetics. Thermogravimetric (TG) analysis show that the groups which can lose mono-water existed in the formula of the synthetics,and structural formula of the synthetics was deduced as K[B₃O₄(OH)₂]. Vibration spectra of the synthetics were studied,including FTIR and Raman spectroscopy. Vibration absorption peaks of some main groups of the synthetics were investigated,including three coordination B₍₃₎—O bond and four coordination B₍₄₎—O bond that are the main existing forms of boron atoms in the synthetics as well as other groups,and each vibration absorption peak was assigned.
		2007 Vol. 27 (07): 1351-1354 [Abstract] ( 1178 ) PDF (1365 KB) ( 693 )

	1355	Preparation and Spectral Analysis of Bi_4-xLa_xTi₃O₁₂ Ferroelectric Thin Films by Metal-Organic Deposition Method
		YUAN Xin-hua,LIU Li-ming,YING Wei-bin
		Bi₄Ti₃O₁₂(BIT) and Bi_3.25La_0.75Ti₃O₁₂(BLT) precursor solutions were prepared using metal-organic deposition method. BIT and BLT ferroelectric thin films were grown on the polished single crystal Si substrates. Dry gel powders of precursor solution and ferroelectric thin films were analyzed by FTIR spectrum,Raman spectrum and ESEM. The results show that crystal structure was translated completely from pyrochlore to perovskite at about 600 ℃. The dimension of crystal particles enlarges with the increase in annealing temperature. The peaks of Ti—O and Bi—O bond shift to lower wavenumbers because of introducing La into Bi₄Ti₃O₁₂,and this phenomenon becomes distinct with rising temperature. When the heat treatment temperature is 500 ℃,CH₃OCH₂CH₂OH and CH₃COCH₂COCH₃ in dry gel completely decompose and volatilize. Water molecules volatilize and nitrate ions decompose completely over 600 ℃.
		2007 Vol. 27 (07): 1355-1358 [Abstract] ( 1747 ) PDF (1655 KB) ( 514 )

	1359	Spectral Study of Voltage Sensitive Dye di-4-ANEPPS
		XU Zheng-hong^1,2,ZHANG Zhen-xi^1*,WANG Jing¹,ZHANG Hong^1,2,LI Zheng¹,JIN Yan-shu¹,DING Hai-yan¹
		This study investigated the absorption spectrum and the fluorescence spectrum of rabbit hearts stained with the voltage sensitive dye (di-4-ANEPPS). The results suggested that the optical absorption of tissue with the dye was higher than that of the control group,and there were significant differences between the experimental group and control group in the range of 450-550 nm. It was also indicated that the maximum absorption peak of the dye in tissues was at (479.25±0.44) nm. Additionally,the different peaks of fluorescence emission spectra from the atriums,ventricles and aorta were originally found by testing the five parts of rabbit hearts with the dye. Their relative intensities were related to the distribution concentrations of the dye. Meanwhile，the peaks of excitation spectra and fluorescence emission spectra were determined by examining the three-dimensional and two-dimensional fluorescence spectra using ventricles and atriums with the dye. Based on the discrepancy of rest membrane voltages between ventricles and atriums,the best wavelength ranges of excitation light and emissions light of optical mapping were determined by the shifts of the dye in emission spectra with excitation at different wavelengths. These results offer a theoretical foundation for the design of a cardiac optical mapping system.
		2007 Vol. 27 (07): 1359-1362 [Abstract] ( 2243 ) PDF (1527 KB) ( 603 )

	1363	Study on Hyperspectra Estimation of Pigment Contents in Canopy Leaves of Winter Wheat Under Disease Stress
		JIANG Jin-bao^1,2,CHEN Yun-hao^1*,HUANG Wen-jiang³
		The canopy reflectance of winter wheat infected with stripe rust was measured in the field through artificial inoculation,and the pigment contents of the wheat leaves were determined indoor. The correlation between pigment contents and canopy hyperspectra data and the first derivative data of the disease wheat were analyzed respectively. Using linear and non-linear regression methods,and choosing a part of samples,the estimation models about pigment contents of disease wheat were built. Through the test of the other part samples,the result shows that the model containing the normalized value of the sum of first derivative within green edge (SD_g) and the sum of first derivative within red edge (SD_r) is the best one. The model was used to estimate the contents of chlorophyll a and chlorophyll b and carotenoid of the disease wheat,and the relative errors were 17.0％,16.3％ and 12.4％,respectively. This study shows that canopy hyperspectra data can be used to estimate the pigment contents of crops leaves and the estimation precision is high. This conclusion has great practice and application value to monitor the growing way of and disease influence on crops by using hyperspectral remote sensing.
		2007 Vol. 27 (07): 1363-1367 [Abstract] ( 1563 ) PDF (1052 KB) ( 670 )

	1368	Synthesis and Catalytic-Isomerization Performance of Al-MCM-41 Mesoporous Sieves
		GUO Jian-wei¹,LI Long-huan¹,LIU Sa²,CUI Yi-hua¹,DENG Zhi-cheng¹,YU Lin¹
		Al-MCM-41 mesoporous sieves were synthesized at the ambient temperature by using TEOS as silica source,Al(NO)₃·9H₂O as Al source,and cetyl trimethylammonium bromide as templating agent. The framework and surface structures of the synthesized samples were characterized by XRD,N₂-adsorption/ desorption isotherms,FTIR and SEM etc. The results showed that the samples were the typical Al-MCM-41 mesoporous sieves with the higher ordered-degree and specific surface area (up to 816 m²·g^-1) and the narrower pore diameter distribution. Controlling the highest value of Al/Si with the range of 0.06-0.13,and taking temperature programmed calcination would be beneficial to the formation of the highly ordered Al-MCM-41 mesoporous sieves. The evaluating results showed that the synthesized Al-MCM-41 molecular sieves have a higher catalytic activity for isomerization of endo-tetrahydrodicyclo-pentadiene (endo-TCD) into exo-tetrahydrodicyclo- pentadiene (exo-TCD) and adamantane.
		2007 Vol. 27 (07): 1368-1371 [Abstract] ( 1132 ) PDF (2031 KB) ( 905 )

	1373	Study on the Effects of Organic Removal by Traditional Purification Process with Three-Dimensional Excitation Emission Matrix Fluorescence Spectroscopy
		OUYANG Er-ming^1,2,3,ZHANG Xi-hui¹,WANG Wei³
		Fluorescence spectroscopy is widely used to elucidate the origin and structure of organic matters in water substance. Due to its high sensitivity,good selectivity and nondestructive nature,fluorescence technique is suitable to the study of chemical and physical properties of organic matters. Three-dimensional excitation emission matrix fluorescence spectroscopy (3DEEM) was applied to analyze the effects of organic removal by traditional purification process. The results show that 3DEEM is able to disclosure the changes of organic matters in the treatment processes effectively. Traditional purification process can remove some fulvic-like organic matter,but cannot remove it completely. Coagulant sedimentation basically does not have an effect of fulvic-like organic matter removal. The removal proportion of fulvic-like organic matter through filtration is 5%-15%.
		2007 Vol. 27 (07): 1373-1376 [Abstract] ( 2414 ) PDF (1666 KB) ( 605 )

	1377	Effects of KCl on Fluorescence of [Ru(bpy)₃]²⁺ Solution Containing Silver Nanoparticles
		WANG Yue-hui,ZHOU Ji,SHI Shi-kao
		In the present paper,the authors studied the effects of KCl on the fluorescence of [Ru(bpy)₃]²⁺ solution containing silver nanoparticles by UV-Vis absorption spectra and fluorescence spectra. The results indicated that the stronger action between KCl and silver nanoparticles led to the vanishing of chain-like net structure formed between [Ru(bpy)₃]²⁺ and silver nanoparticles and the formation of large particles and aggregates in the solution. Meanwhile,a new band at longer wavelength region appeared and the peak at long wavelength was red-shifted and broadened with the increase of KCl. With the increase in KCl content,the fluorescence decreases first and then increases till a constant value. The authors discussed the mechanism of the effects KCl on the fluorescence of [Ru(bpy)₃]²⁺ solution containing silver nanoparticles in terms of interaction and energy transfer.
		2007 Vol. 27 (07): 1377-1380 [Abstract] ( 1804 ) PDF (1698 KB) ( 494 )

	1381	Study on the Absorption and Fluorescence Spectra of Ethylene Glycol and Glycerol
		XU Hui¹,ZHU Tuo^2*,YU Rui-peng³
		The absorption and fluorescence spectra of ethylene glycol and glycerol solution induced by UV light were studied respectively in the present paper. The most intense absorption wavelength for both of them was located at 198 nm. Moreover,fluorescence was detected when induced by suitable UV light,and the corresponding fluorescence spectra were listed. But there is no obvious relationship found between the fluorescence intensity and the excited wavelength,and a further research should be done. From the first derivative fluorescence spectra of ethylene glycol,it was concluded that under the UV light of 210 nm,the variation speed for relative intensity proved to be the fastest. In contrast,when excited by 225 nm,the speed proved to be the slowest. In addition,based on the quantum calculation and the transition from HOMO to LUMO of electronics in one-dimensional quantum well,the authors attempted to give out the value of absorption wavelength. In consideration of the bond-length variety brought out by the chain processing,the error between the experimental and calculation values should be apprehensible,and the latter can serve as some reference value in theory.
		2007 Vol. 27 (07): 1381-1384 [Abstract] ( 2468 ) PDF (1345 KB) ( 1092 )

	1385	Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons
		ZHANG Shu¹,LIU Shan¹,SU Yu²,LIAO Xian-wei^1*
		A theoretical study on fluorescence spectra of three common pesticide compounds,iprodione,acetamiprid and carbaryl,is reported in the present paper. Their geometric configurations were optimized by ab initio method at B3LYP/6-31G level. Vibrational analyses were performed,and there was no imaginary frequency in their vibrational spectra. On these bases,their electronic spectra were calculated by CIS method at B3LYP/6-31+G level .The calculated results are basically consistent with the experimental values. In addition,the results also indicate that the intramolecular hydrogen bonding in N-1 compound has formed and the bond length is about 0.234 8 nm.
		2007 Vol. 27 (07): 1385-1387 [Abstract] ( 435 ) PDF (924 KB) ( 532 )

	1388	The Crystal Behavior of Calcium Carbonate in Water-Soluable Chitin
		SONG Rui^1,2,HE Ling-hao¹,XIE Qiao-li¹,YANG Hao¹
		Based on the basic principles of biominerlization,the paper analyses calcium carbonate crystallization in waterable chitin solution under the control of chitin,using chitin as the matrix;and analyseses the effect on crystals by varying temperature or pH of the system. The obtained calcium carbonate was characterized by Fourier transform infrared spectroscopy (FTIR),scanning electronic microscopy(SEM) and X ray powder diffraction(XRD). As a result,it was found that crystals were different formed in purity water;and the obtained crystals are different in different concentration chitin solution. Calcium carbonate has effect on chitin during the calcium carbonate formation process,so there is the interaction between chitin and calcium carbonate.
		2007 Vol. 27 (07): 1388-1392 [Abstract] ( 1673 ) PDF (1961 KB) ( 711 )

	1393	Study on the Molecular Recognition of Perhydroxycucurbit[6]uril with Methyl Orange by Spectroscopic Methods
		LI Lai-sheng,GE Xiao-hui,HUANG Zhi-bing,LI Yan-ping
		The inclusion interaction of perhydroxycucurbit[6]uril(HOCB6) with methyl orange (MO) was studied by UV spectroscopic and fluorimetric methods. Several effect factors,such as pH values,common organic solvents and surfactants on the fluorescence intensity and the stability of the complex were investigated. The results indicate that the fluorescence intensity of MO was enhanced with a blue shift as host molecules were added,showing that MO was accommodated into the hydrophobic cavities of HOCB6 and an endo-inclusion complex was formed. The hydrophobic interaction between HOCB6 and MO mainly contributed to the formation of 1∶1 type HOCB6-MO. Its complex constant was determined to be 1.41×10² L·mol^-1. The comparative study of HOCB6 with other supramolecules,such as cucurbit[6]uril(CB6),p-(N,N-dimethyl-aminomethyl)calix[8]arene and β-cyclodextrin,was also carried out by using MO as a guest probe. The spectra changes showed that cucurbit[6]uril (CB6) can also form 1∶1 type endo-inclusion complex with MO,which is similar to HOCB6,but its complex constant(34.65 L·mol^-1) is small. The spectra changes also showed that the endo-inclusion complex with 2∶1 type was formed between β-cyclodextrin and MO,While the exo-inclusion complex was formed between p-(N,N-dimethyl-aminomethyl)calix[8]arene and MO,leading to fluorescence quenching,and their complex constants were determined to be 6.14×10⁶ L² mol^-2 and 1.35×10⁴ L·mol^-1,respectively.
		2007 Vol. 27 (07): 1393-1397 [Abstract] ( 327 ) PDF (1675 KB) ( 581 )

	1398	Synthesis of N-(Solanesylpiperazine-Alkyl)-9-Anthracenemethylamines and Its Interaction with DNA
		WANG Jian-hong,CHENG Peng-fei,SUN Xin-qi,ZHAO Jin,WANG Chao-jie^*
		Two novel N-solanesylpiperazine triamines (4a,4b) were synthesized and their structures were characterized by ¹H NMR,IR,MS,and elemental analysis. The preliminary in vitro tests revealed that the IC₅₀ values of compound 4a and 4b on L1210 were 4.3 and 3.1 μmol respectively. The interaction of 4b with DNA was also investigated via UV and FL spectra with N¹-(4-aminobutyl)-N⁴-(9-anthracenylmethyl) butane-1,4-diamine (5) as the reference compound. The results revealed that compound 5 could quench the fluorescence of DNA-EB system,while compound 4b had the opposite function. Further tests proved that the fluorescence of compound 5 and 4b could be both quenched by DNA. It was speculated that compound 4b,with the long chain and two tertiary nitrogens,interacted with DNA by the static attraction or was partially embedded into DNA,while compound 5 was typically inserted into DNA.
		2007 Vol. 27 (07): 1398-1402 [Abstract] ( 252 ) PDF (1568 KB) ( 474 )

	1403	Synthesis and Spectral Characterization of Novel Chiral Macrocyclic Dioxopolyamines
		YANG Xue-mei¹,FU En-qin^2*
		Two novel chiral macrocyclic dioxopolyamines,which can be used as NMR chiral solvating agents (CSAs) for chiral carboxylic acids,were synthesized from L-proline through esterification,bridging and ring-closing reaction. With the aid of orthogonal experiments the optimum reaction conditions were determined: for (8S,18S)-1,4,10,13,16-pentaaza-tricyclo[16.3.0.0^4,8]heneicosane-9,17-dione(2-a),reaction temperature 50 ℃,reaction time 10 d,in nitrogen atmosphere,absolute MeOH,yield 34.9%,and m.p. 278-280 ℃;for 13-phenyl-(8S,18S)-1,4,10,13,16-pentaaza-tricyclo [16.3.0.0^4,8]heneicosane-9,17-dione (2-b),reaction temperature at reflux,reaction time 20 d,in nitrogen atmosphere,absolute MeOH,yield 2.6%,and m.p. 243-245 ℃. Their molecular structures were characterized by elemental analysis (EA),mass spectroscopy (MS),infrared spectroscopy (IR),and 1D and 2D nuclear magnetic resonance spectrometry (NMR). The main infrared absorption peaks and nuclear magnetic spectral bands of the compounds were assigned. The spectroscopic analytical result provides useful information for further study of the mechanism of host-guest interaction and for preparing new and effective CSAs.
		2007 Vol. 27 (07): 1403-1407 [Abstract] ( 2277 ) PDF (1482 KB) ( 718 )

	1408	Spectroscopic Analysis of Sun Protection Factor (SPF) of Sunscreen Cosmetic
		QIU Zheng-jun,LU Jiang-feng,HE Yong,FANG Hui^*
		Sunscreen index is the primary indicator of the protection effect of sunscreen cosmetics. A handheld spectrometer was used to study the relationship between sunscreen index and reflectance spectra. Three kinds of Dingjiayi brand sunscreen cosmetics，which is SPF15,SPF20 and SPF30,were chosen as experimental material. The sunscreen cosmetics were divided into 75 samples,and 60 of them were used as calibrated samples,while the other 15 samples were used as prediction samples. The reflectance spectra data were collected by the spectrometer. The data from the wavelength range between 400 and 960 nm were processed by principal component analysis method,and the results showed that the cumulate reliabilities of PC1 and PC2 (the first two principal components) reached 91%. Then partial least square analysis method was applied to build prediction models,and the remaining 15 prediction samples were disposed by this model. The results show that the prediction correlation coefficient is 0.967 7,and the prediction precision is good. So the spectral analysis method proposed in the present paper has good performance in classification and discrimination of sunscreen cosmetics,and is a new approach to test the SPF of cosmetics.
		2007 Vol. 27 (07): 1408-1411 [Abstract] ( 1133 ) PDF (1320 KB) ( 646 )

	1412	Determination of Critical Micelle Concentration of Alkyl Polyglucoside(APG) Nonionic Surfactant Aqueous System By Multi-Peaks Gaussian Fitting of Visible Absorption Spectra Line Shape
		ZHANG Jian-hua,KONG Kai-qing,HE Zheng-ling,LIU Zi-li
		A multi-peaks Gaussian fitting on the line shape of visible spectra was used to determine the critical micelle concentration (CMC) of alkyl polyglucoside(APG) nonionic surfactant aqueous system such as octyl beta D mono-glucoside(C₈G₁) and decyl beta D mono-glucoside(C₁₀G₁). Visible electronic absorption spectra of a series of different concentration C₈G₁ or C₁₀G₁ with crystal violet(CV) used as a probe were measured respectively and characterized by the overlap of the principal peak with λ_max at 598-609 nm and a shoulder at 538-569 nm assigned to monomer and dimer CV respectively. A multi-peaks Gaussian fitting was used to interpret the spectra and give relative integrating absorbance(A₂/A₁) of two peaks,red-shift(Δλ) and half-width. A sudden change occurred at CMC in the curves of the relative integrating absorbance(A₂/A₁),red-shift(Δλ) and half-width (w₁,w₂) versus the C₈G₁ or C₁₀G₁ surfactant concentrations. Significantly the dependence of the CMC upon the half-width was observed for the first time and successfully used to determine CMC of nonionic surfactant such as APG.
		2007 Vol. 27 (07): 1412-1415 [Abstract] ( 842 ) PDF (1471 KB) ( 693 )

	1416	Study of Simultaneous Quantitative Analysis of Overlapping UV Spectra
		LIU Hui,HU Yang-dong,LU Yan-yue
		The simultaneous multi-component quantitative determination was proposed without any chemical separation procedure. The method uses optimum wavelength gather obtained after hierarchical clustering and additive validation to reduce correlation of the component spectra. Information of 30 wavelength points after hierarchical clustering analysis was taken and,with the information of optimum wavelength gather,the absorptivity coefficient and component concentration of solutions were treated as independent variables,and a constrained optimization model was set up. The concentration awaiting test can be obtained after one optimization calculation for the mixed solution in which the concentration of every component is close to each other. But for some solutions in which component concentration is not close to each other,iterative optimization is necessary. The final results obtained are satisfying with a good accuracy and precision only after about 4 times of iterations,and the relative error can be controlled in 3.63%. So this method can be used for quantitative analysis of overlapping UV spectra.
		2007 Vol. 27 (07): 1416-1419 [Abstract] ( 1174 ) PDF (1028 KB) ( 691 )

	1420	The Matrix Effects of Organic Acid Compounds in ICP-MS
		NIE Xi-du¹,HE Xiao-mei¹,LI Li-bo²,XIE Hua-lin^1*
		The matrix effects arising from oxalic acid,lactic acid,tartaric acid and citric acid in inductively coupled plasma mass spectrometry (ICP-MS) were investigated. It has been proved that the sensitivity of analytes can be significantly enhanced by adding small amounts of organic acid compounds with adjusted nebulizer gas flow-rate,especially for the elements with ionization potential between 9 and 11 eV. The tartaric acid has higher enhancement effect on the signal intensity of the hard-to-ionize elements than oxalic acid,lactic acid and citric acid. The mechanism of the enhancement was investigated. The method has been used to determine Be,Zn,As,Se,Sb and Hg in water standard reference materials (SRM). The analytical results are very close to the certified values.
		2007 Vol. 27 (07): 1420-1423 [Abstract] ( 1197 ) PDF (1044 KB) ( 643 )

	1424	Analysis of Trace Elements in Corncob by Microwave Digestion-ICP-AES
		SUN Yong^1,2,ZHANG Jin-ping^1,2,YANG Gang^1,2,LI Zuo-hu^1*
		The contents of trace elements of Zn，Mg，Mn，Sr，Fe，Pb，Cu and Se in the corncob collected from Beijing,Shandong, Jilin, Yunnan, Xinjiang, Gansu,Shanxi, Shaanxi, Jiangsu, Neimeng in China were determined by ICP-AES using microwave digestion. The optimum condition of digesting the corncob was: put 1.5 mL of 68% nitric acid and 0.5 mL of hydrofluoric acid in the pot,then digested the sample with 3 steps under the 400 W power in the microwave oven. This digesting procedure could completely and quickly digest the sample. The relative standard deviations and recovery yield are 0.72%-4.16% and 95.5%-104.5% for Zn,1.58-3.66% and 98.2%-103.5% for Mg,0.19%-4.58% and 97.0%-103.2% for Mn,1.31%-4.90% and 95.7%-104.1% for Sr,1.40%-4.01% and 95.9%-104.6% for Fe,1.55%-4.28% and 95.1%-104.5% for Pb,2.16%-5.00% and 96.4%-103.5% for Cu,and 2.00%-4.99% and 95.1%-101.3% for Se,respectively. The analysis of the trace metals by the method of ICP-AES using the method of microwave digestion proved to be easily operational,rapid,highly sensitive,and accurate. It could be adopted as the method of determining many elements simultaneously.
		2007 Vol. 27 (07): 1424-1427 [Abstract] ( 1032 ) PDF (919 KB) ( 666 )

	1428	Determination of ²³⁵U/²³⁸U Isotope Ratios in Camphor Tree Bark Samples by MC-ICP-MS after Separation of Uranium from Matrix Elements
		WANG Xiao-ping¹,ZHANG Ji-long²
		Twelve camphor (cinnamomum camphora) tree bark samples were collected from Hiroshima and Kyoto,and the matrix element composition and morphology of the outer surface of these camphor tree bark samples were studied by EDXS and SEM respectively. After a dry decomposition,DOWEX^® 1-X8 anion exchange resin was used to separate uranium from matrix elements in these camphor tree bark samples. Finally,²³⁵U/²³⁸U isotope ratios in purified uranium solutions were determined by MC-ICP-MS. It was demonstrated that the outer surface of these camphor tree bark samples is porous and rough,with Al，Ca，Fe，K，Mg，Si,C，O and S as its matrix element composition. Uranium in these camphor tree bark samples can be efficiently separated and quantitatively recovered from the matrix element composition. Compared with those collected from Kyoto,the camphor tree bark samples collected from Hiroshima have significantly higher uranium contents,which may be due to the increased aerosol mass concentration during the city reconstruction. Moreover,the ²³⁵U/²³⁸U isotope ratios in a few camphor tree bark samples collected from Hiroshima are slightly higher than 0.007 25.
		2007 Vol. 27 (07): 1428-1432 [Abstract] ( 1518 ) PDF (1508 KB) ( 571 )

	1433	Comparative Study on Trace Elements in Benefit Traditional Chinese Medicines
		FAN Wen-xiu
		The contents of trace elements Zn,Cu,Mn and Fe in 20 kinds of benefit traditional Chinese medicines were determined by FAAS. The recovery rates obtained by standard addition method is between 96.8％ and 104.3％,and the RSD is lower than 2.0%. The results of the determination show that benefit traditional Chinese medicines are rich in trace elements such as Zn,Cu,Mn and Fe. Hematonic has the highest content of Fe. The content of Zn,Mn and Fe is relatively high in Qi-invigorating drugs. The content of Zn and Mn is relatively high in maletonic,while Yin-nourishing drugs have lower content of Fe. The results will provide scientific data for the study on the elements in benefit traditional Chinese medicines and on their relativity of efficacy of medicine.
		2007 Vol. 27 (07): 1433-1435 [Abstract] ( 1107 ) PDF (963 KB) ( 607 )

	1436	Determination of Trace Elements in New Food Sources by Flame Atomic Absorption Spectrophotometry
		LIU Li-e¹,DING Li²,QI Min³,HAN Xiu-li²,ZHANG Hong-quan^1*
		Samples were digested by HNO₃+HClO₄. Flame atomic absorption spectrophotometry(FAAS)was successfully used to determine copper，zinc and iron in new resource food. Under our experimental conditions,the recovery ratio was 94.66%-108.80%;the precision was 0.71%-4.78%. This method of measuring elements is convenient,rapid and accurate. The results showed that there are profitable elements,such as copper，zinc and iron in new resourse food in Henan province. By F test and SNK test,the content sequence of metal elements was found as follows: copper，Chrysanthemum morifolium Ramat≈Silkworm pupa＞flowers of Pueraria lobata Ohwi≈Wheat germ≈Codonopsis lanceolata≈roots of Pueraria lobata Ohwi＞Opuntia dillenii Haw. Zinc,Opuntia dillenii Haw＞Silkworm pupa≈flowers of Pueraria lobata Ohwi≈roots of Pueraria lobata Ohwi≈Wheat germ≈Codonopis lanceolata≈Chrysanthemum morifolium Ramat. Iron,Silkworm pupa≈Chrysanthemum morifolium Ramat≈roots of Pueraria lobata Ohwi＞flowers of Pueraria lobata Ohwi≈Wheat germ≈Codonopis lanceolata≈Opuntia dillenii Haw.
		2007 Vol. 27 (07): 1436-1439 [Abstract] ( 1722 ) PDF (941 KB) ( 698 )

	1440	Microwave-Assisted Digestion with Atomic Absorption Spectrometry for Determination of Pb,Cd,Cu,Fe,Zn and Mn in Food and Assessment of Uncertainty of Analytical Results
		YANG Feng-hua
		An AAS method for the determination of trace amount of Pb,Cd,Cu,Fe,Mn and Zn in food was established,and the uncertainty of the analytical results was assessed in the present paper. Microwave-assisted digestion technigue was used to prevent the elements from volatile losses and to reduce the blank. Fe,Mn,Cu and Zn were determined by flame AAS,and Pb and Cd were determined by using graphite furnace AAS. A National Standard Material GBW 07602(GSV-1) was analyzed and the results were in accordance with the certificate values,verifying the accuracy and the precision of the proposed method. The uncertainty of the analytical results was assessed on the basis of the requirements of the ISO documents. Uncertainty sources from all procedures were evaluated.
		2007 Vol. 27 (07): 1440-1443 [Abstract] ( 1208 ) PDF (987 KB) ( 738 )

	1444	Study on the Determination of Molybdenum and Other Elements in Ferromolybdenum Alloy by EDX
		LI Yan¹,DONG Xiu-wen¹,YU Zhi-wei²
		Some kinds of the high impurity ferromolybdenum alloy occurred in the ferroalloy market recently. The analysis result of the element Mo in high impurity ferromolybdenum alloy is not accurate using the routine chemical method,because of the co-precipitation of the impurity elements,compared with the final Mo content of poured steel ingots. The energy dispersive X-ray spectroscopy (EDX) was applied to the analysis of ferromolybdenum alloy. The results show that EDX is an appropriate way to the determination of element Mo and Si in ferromolybdenum alloy,but can not be used to analyze element P,S and Cu. As the morphology of the sample has a strong influence on the analysis results,scanning electron microscope (SEM) was used to observe the morphology of the sample. The detection precision of the element shall be raised,when the powder sample of the ferromolybdenum alloy are pressed into thinner disc sample using hydraulic universal testing machine.
		2007 Vol. 27 (07): 1444-1447 [Abstract] ( 92 ) PDF (2002 KB) ( 529 )

	1448	Celestial Spectrum Flux Standardization for Classification
		LI Xiang-ru^1,2,LIU Zhong-tian^1,2,HU Zhan-yi^1*,WU Fu-chao¹,ZHAO Yong-heng²
		Celestial spectra should be preprocessed before automated classification to eliminate the disturbance of noise,observation environment,and flux aberrance. In the present work,the authors studied the spectrum flux standardization problem. By analyzing the disturbing factors and their characteristics,the authors put forward a theoretical model for spectra flux,and correspondingly give several flux standardizing methods. The rationality/correctness of the model,and the satisfactory performance of the proposed methods have been obtained by the experiments over normal galaxies (NGs) and quasi-stellar object (Qso). Furthermore,the authors theoretically analyze,compare and evaluate them. In particular,this work indicated that the conventional method is worse than the proposed one. And the investigation is also particularly significant for other automatic spectrum processing study,e.g. redshift determination,effective temperature,metallic estimation,etc.
		2007 Vol. 27 (07): 1448-1451 [Abstract] ( 2148 ) PDF (934 KB) ( 576 )

	1452	Laser-Induced Breakdown Spectrometer——A New Tool for Quick Analysis of On-the-Spot Sample in Metallurgy
		YAO Ning-juan,CHEN Ji-wen,YANG Zhi-jun,WANG Hai-zhou
		In metallurgical steel making a quick analysis of on-the-spot sample is required to know the process of steel making. A new-type spectrometer,laser-induced breakdown spectrometer developed by ourselves,was presented in the present paper. A Nd∶YAG laser with pulse width of nanometer was used as an ionization and excitation source. Emission from the plasma appeared when the laser beam was focused on the surface of sample. After it was spectrally resolved by a Paschen-Runge polychromator,detected by photomultiplier detectors,integrated by gate intensifier,and converted by analog-to-digital converter,the final result was transmitted to a computer in order to complete data processing. Compared to the common spectrometer on-the-spot in metallurgy,this instrument allows fast analyis without sample preparation (one minute or less),with high precision and sensitivity,so it is very suitable for the analysis of on-the spot sample in metallurgy. In recent years with the fast development of optical fiber,on-line analysis of liquid steel and dynamical control of metallurgical processing will come true by using this instrument.
		2007 Vol. 27 (07): 1452-1454 [Abstract] ( 2532 ) PDF (1189 KB) ( 851 )

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