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2015 Vol. 35, No. 09 Published: 2015-09-01

光谱学与光谱分析

	2371	贺黄本立院士九十华诞
		林俊越，颜晓梅，杭纬

		2015 Vol. 35 (09): 2371-2376 [Abstract] ( 423 ) PDF (3824 KB) ( 387 )

	2377	Recent Development of Atomic Spectrometry in China
		XIAO Yuan-fang, WANG Xiao-hua, HANG Wei^*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2377-11
		As an important part of modern analytical techniques, atomic spectrometry occupies a decisive status in the whole analytical field. The development of atomic spectrometry also reflects the continuous reform and innovation of analytical techniques. In the past fifteen years, atomic spectrometry has experienced rapid development and been applied widely in many fields in China. This review has witnessed its development and remarkable achievements. It contains several directions of atomic spectrometry, including atomic emission spectrometry (AES), atomic absorption spectrometry (AAS), atomic fluorescence spectrometry (AFS), X-ray fluorescence spectrometry (XRF), and atomic mass spectrometry (AMS). Emphasis is put on the innovation of the detection methods and their applications in related fields, including environmental samples, biological samples, food and beverage, and geological materials, etc. There is also a brief introduction to the hyphenated techniques utilized in atomic spectrometry. Finally, the prospects of atomic spectrometry in China have been forecasted.
		2015 Vol. 35 (09): 2377-2387 [Abstract] ( 538 ) PDF (1142 KB) ( 763 )

	2388	Studies on Cancer Diagnosis by Using Spectroscopy Combined with Chemometrics
		ZHANG Zhuo-yong
		DOI: 10.3964/j.issn.1000-0593(2015)09-2388-05
		Studies on cancer diagnosis using various spectroscopic methods combined with chemometrics are briefly reviewed. Elemental contents in serum samples were determined by inductively coupled plasma atomic emission spectroscopy (ICP-AES), bidirectional associative memory (BAM) networks were used to establish diagnosis models for the relationships between elemental contents and lung cancer, liver cancer, and stomach cancer, respectively. Near infrared spectroscopy (NIRS) is a non-destructive detection technology. Near infrared spectra of endometrial carcinoma samples were determined and spectral features were extracted by chemoometric methods, a fuzzy rule-based expert system (FuRES) was used for establishing diagnosis model, satisfactory results were obtained. We also proposed a novel variable selection method based on particle swarm optimization (PSO) for near infrared spectra of endometrial carcinoma samples. Spectra with optimized variable were then modeled by support victor machine (SVM). Terahertz technology is an emerging technology for non-destructive detection, which has some unique characteristics. Terahertz time domain spectroscopy (THz-TDS) was used for cervical carcinoma measurement. Absorption coefficients were calculated from the measured time domain spectra and then processed with derivative, orthogonal signal correction (PC-OSC) to reduce interference components, and then fuzzy rule-based expert system (FuRES), fuzzy optimal associative memory (FOAM), support victor machine (SVM), and partial least squares discriminant analysis (PLS-DA) were used for diagnosis model establishment. The above results provide useful information for cancer occurring and development, and provide novel approaches for early stage diagnosis of various cancers.
		2015 Vol. 35 (09): 2388-2392 [Abstract] ( 600 ) PDF (1023 KB) ( 384 )

	2393	Simultaneous Determination of Sn and S in Methyltin Mercaptide by Microwave-Assisted Acid Digestion and ICP-OES
		CHEN Qian¹, WU Xi², HOU Xian-deng², XU Kai-lai^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2393-04
		Methyltin mercaptide is widely used as one of the best heat stabilizer in the polyvinylchloride (PVC) thermal processing due to its excellent stability, good transparency, high compatibility and weather resistance. The content of sulfur and tin significantly affects its quality and performance, so it is of great significance to develop an analytical method for the simultaneous determination of sulfur and tin. Inductively coupled plasma atomic emission spectrometry (ICP-OES) has been a powerful analytical tool for a myriad of complex samples owing to its advantages of the low detection limits, rapid and precise determinations over wide dynamic ranges, freedom from chemical inter-element interferences, the high sample throughput and above all, simultaneous multi-elements analysis. Microwave technique as a well-developed method for sample preparation can dramatically reduce the digestion time and the loss of volatile elements compared with the traditional open digestion. Hereby, a microwave-assisted acid digestion (MW-AAD) procedure followed by inductively coupled plasma optical emission spectroscopy (ICP-OES) analysis was developed for the simultaneous determination of Sn and S in methyltin mercaptide. This method has the advantages of simplicity, rapidness, good accuracy, green and less use of samples. Parameters affecting the MW-AAD such as the digestion solution and digestion time were optimized by using a chemical analyzed reference sample (DX-181) to attain tin and sulfur quantitative recoveries. HNO₃-HCl-HClO₄ (v/v/v=9∶3∶1) and 10 min were the optimum digestion solution and digestion time, respectively. Under optimum conditions, the standard addition method and the standard calibration curve method were both been used to detect Sn and S in DX-181. There was no significant difference between two methods and the relative deviations to the chemical analysis values were both less than 2%. Additionally, the accuracy of the MW-AAD method was examined by analyzing three methyltin mercaptide samples (DX-181，DX-990，DX-960). The results were satisfactory with the relative deviations (<3%) and the recoveries of standard addition (99%～102%).
		2015 Vol. 35 (09): 2393-2396 [Abstract] ( 636 ) PDF (1550 KB) ( 319 )

	2397	Novel Hyphenated Techniques of Atomic Spectrometry for Metal Species Interaction with Biomolecules
		LI Yan¹, YAN Xiu-ping²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2397-04
		Trace metals may be adopted by biological systems to assist in the syntheses and metabolic functions of genes (DNA and RNA) and proteins in the environment. These metals may be beneficial or may pose a risk to humans and other life forms. Novel hybrid techniques are required for studies on the interaction between different metal species and biomolecules, which is significant for biology, biochemistry, nutrition, agriculture, medicine, pharmacy, and environmental science. In recent years, our group dwells on new hyphenated techniques based on capillary electrophoresis (CE), electrothermal atomic absorption spectrometry (ETAAS), and inductively coupled plasma mass spectroscopy (ICP-MS), and their application for different metal species interaction with biomolecules such as DNA, HSA, and GSH. The CE-ETAAS assay and CE-ICP-MS assay allow sensitively probing the level of biomolecules such as DNA damage by different metal species and extracting the kinetic and thermodynamic information on the interactions of different metal species with biomolecules, provides direct evidences for the formation of differentmetal species - biomolecule adducts. In addition, the consequent structural information were extracted from circular dichroism (CD) and X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and Fourier transform infrared (FTIR) spectroscopy. The present works represent the most complete and extensive study to date on the interactions between different metal species with biomolecules, and also provide new evidences for and insights into the interactions of different metal species with biomolecules for further understanding of the toxicological effects of metal species.
		2015 Vol. 35 (09): 2397-2400 [Abstract] ( 565 ) PDF (883 KB) ( 344 )

	2401	Simultaneous Determination of Se and Te in Ores by HG-AFS After Online Preconcentration with Nano-TiO₂ Immobilized on Silica Gel
		ZHOU Jing-rong¹, DENG Dong-yan¹, HUANG Ke¹, TIAN Yun-fei^2, HOU Xian-deng^1,2
		DOI: 10.3964/j.issn.1000-0593(2015)09-2401-06
		A simple, sensitive and interference-free method was established for simultaneous determination of trace selenium and tellurium in ore samples by HG-AFS, by using nano-TiO₂immobilized on a silica gel packed microcolumn for online preconcentration. Selenium and tellurium were selectively adsorbed to the microcolumn in acidic condition and then completely eluted with 2% (m/v) NaOH solution. The experimental conditions for hydride generation, adsorption, elution and potential interference were investigated in detail. Under the optimum conditions, the detection limits of selenium and tellurium by the proposed method with 180 s sampling time were 4.0 and 3.6 ng·L^-1, with sensitivity enhancement of 20- and 13-fold compared to conventional hydride generation method, respectively. The relative standard deviation (RSD, n=5) of this method for 1 μg·L^-1 Se(Ⅳ) and Te(Ⅳ) were 0.7% and 2.3%, respectively. This method was applied to determination of selenium and tellurium in several ore samples.
		2015 Vol. 35 (09): 2401-2406 [Abstract] ( 546 ) PDF (1592 KB) ( 352 )

	2407	Determination of Trace Elements in Marine Cetaceans by ICP-MS and Health Risk Assessment
		DING Yu-long¹, NING Xi^{1, 2}, GUI Duan¹, MO Hui³, LI Yu-sen¹, WU Yu-ping^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2407-05
		The liver, kidney and muscle samples from seven cetaceans were digested by microwave digestion, and trace elements amounts of V, Cd, Cu, Zn, As, Cr, Ni, Mn, Se, Hg and Pb were determined by inductively coupled plasma mass spectrometry (ICP-MS), and the health risk assessment for Zn, Cu, Cd, Hg, Se in the liver was conducted. The results of international lobster hepatopancreas standard (TORT-2) showed acceptable agreement with the certified values, and the relative standard deviation (RSD) of eleven kinds of trace elements were less than 3.54%, showing that the method is suitable for the determination of trace elements in cetaceans. The experimental results indicated that different tissues and organs of the dolphins had different trace elements, presenting the tissue specificity. There is a certain inter-species difference among different dolphins about the bioaccumulation ability of the trace elements. The distribution of trace elements in whales presented a certain regularity: the contents of most elements in liver, kidney were much higher than the contents of muscle tissues, Cu, Mn, Hg, Se, and Zn exhibit the higher concentrations in liver, while Cd was mainly accumulated in kidney. And according to the health risk assessment in liver, the exceeding standardrate of selenium and copper in seven kinds of whales was 100%, suggesting that these whales were suffering the contamination of trace elements. The experimental results is instructive to the study of trace elements in cetaceans, while this is the first report for the concentrations in organs of Striped dolphin, Bottlenose dolphin, Fraser’s Dolphin and Risso’s dolphin in China, it may provide us valuable data for the conservation of cetaceans.
		2015 Vol. 35 (09): 2407-2411 [Abstract] ( 651 ) PDF (892 KB) ( 352 )

	2412	Microsecond Pulsed Hollow Cathode Lamp as Enhanced Excitation Source of Hydride Generation Atomic Fluorescence Spectrometry
		ZHANG Shuo^1,2
		DOI: 10.3964/j.issn.1000-0593(2015)09-2412-08
		The spectral, electrical and atomic fluorescence characteristics of As, Se, Sb and Pb hollow cathode lamps (HCLs) powered by a laboratory-built high current microsecond pulse (HCMP) power supply were studied, and the feasibility of using HCMP-HCLs as the excitation source of hydride generation atomic fluorescence spectrometry (HG-AFS) was evaluated. Under the HCMP power supply mode, the As, Se, Sb, Pb HCLs can maintain stable glow discharge at frequency of 100~1 000 Hz, pulse width of 4.0～20 μs and pulse current up to 4.0 A. Relationship between the intensity of characteristic emission lines and HCMP power supply parameters, such as pulse current, power supply voltage, pulse width and frequency, was studied in detail. Compared with the conventional pulsed (CP) HCLs used in commercial AFS instruments, HCMP-HCLs have a narrower pulse width and much stronger pulse current. Under the optimized HCMP power supply parameters, the intensity of atomic emission lines of As, Se, Sb HCLs had sharp enhancement and that indicated their capacity of being a novel HG-AFS excitation source. However, the attenuation of atomic lines and enhancement of ionic lines negated such feasibility of HCMP-Pb HCL. Then the HG-AFS analytical capability of using the HCMP-As/Se/Sb HCLs excitation source was established and results showed that the HCMP-HCL is a promising excitation source for HG-AFS.
		2015 Vol. 35 (09): 2412-2419 [Abstract] ( 555 ) PDF (4004 KB) ( 301 )

	2420	Preconcentration of Trace Cu(Ⅱ) in Water Samples with Nano-Sized ZnO and Determination by GFAAS
		HUANG Si-si, ZHANG Xu, QIAN Sha-hua^*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2420-04
		The content of copper in natural water is very low, and direct determination is difficult. Therefore, it is very meaningful for the combination of efficient separation-enrichment technology and highly sensitive detection. Based on the high adsorption capacity of Cu(Ⅱ) onto nano-sized ZnO, a novel method by using nano-sized ZnO as adsorbent and graphite furnace atomic absorption spectrometry as determination means was in this work. The adsorption behaviors of Cu(Ⅱ) on nano-sized ZnO was studied. Effects of acidity, adsorption equilibrium time, adsorbent dosage and coexisting ions on adsorption rates were investigated. The results showed that the adsorption efficiency was above 95% in a pH range from 3.0 to 7.0. Compared with other adsorbents for trace element enrichment such as activated carbon, nano-sized TiO₂ powder, the most prominent advantage is nano-sized ZnO precipitate with the concentrated element can directly dissolved in HCl solution without any filtration and desorption process can directly analyzed by graphite furnace atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry. Compared with colloid nano materials, nano-sized ZnO is the true solution after dissolving have small matrix effect and viscosity more suitable for graphite furnace atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry detection. The proposed method possesses low detection limit (0.13 μg·L^-1) and good precision (RSD=2.2%). The recoveries for the analysis of environmental samples were in a rang of 91.6%～92.6% and the analysis results of certified materials were compellent by using the proposed method.
		2015 Vol. 35 (09): 2420-2423 [Abstract] ( 572 ) PDF (1019 KB) ( 288 )

	2424	Absorption and Fluorescence Properties of Chromophoric Dissolved Organic Matter Produced by Algae
		PENG Tong, LU Xiao-lan^*, SU Rong-guo, ZHANG Dong-mei
		DOI: 10.3964/j.issn.1000-0593(2015)09-2424-07
		Four kinds of diatom (Chaetoceros curvisetus, Phaeodactylum tricornutum, Nitzschia closterium f. minutissima and Navicula halophile) and two kinds of dinoflagellates (Prorocentrum donghaiense and Gymnodinium) were cultured under laboratory conditions. Variations of optical properties of chromophoric dissolved organic matter (CDOM) were studied with absorption and fluorescence excitation-emission matrix spectroscopy(EEM)during growth of marine microalgae in incubation experiment. Absorption spectrum revealed absorption coefficient α(355) (CDOM absorption coefficients at 355 nm) of 6 kinds of marine microalgae above increased by 64.8%, 242.3%, 535.1%, 903.2%, 836% and 196.4%, respectively.Simultaneously,the absorption spectral slope(Sg), determined between 270 and 350 nm, representing the size of molecular weight of CDOM and humic-like composition, decreased by 8.7%, 34.6%, 39.4%, 53.1%, 46.7%, and 35.7%, respectively. Applying parallel factor analysis (PARAFAC) together with EEM got four components of CDOM: C1(Ex/Em=350(260) nm/450 nm), C2 (Ex/Em=260(430) nm/525 nm), C3 (Ex/Em=325 nm/400 nm) and C4(Ex/Em=275 nm/325 nm), which were relative to three humic-like and one protein-like fluorescent components of Nitzschia closterium f. minutissima and Navicula halophile. In incubation experiment, fluorescence intensity of these four components during growth of Nitzschia closterium f. minutissima increased by, respectively, 8.68, 24.9, 7.19 and 39.8 times, and those of Navicula halophile increased by 2.64, 0.07, 4.39 and 12.4 times, respectively. Significant relationships were found between the fluorescence intensity of four components of CDOM, α(355) and Sg. All results demonstrated that both content and molecular weight of CDOM produced by diatom and dinoflagellate studied in incubation experiment increased,but these two parameters changed more obviously of the diatom than those of dinoflagellate; the proportion of humic-like components in the composition of CDOM also increased clearly with the growth of marine microalgae, but protein-like fluorescent component had only a slow growth. Furthermore, the absorption spectrum of CDOM produced by different species of algae changed obviously and the relative composition fluorescence intensity of CDOM produced by different microalgae were found to vary among different composition from EEM, which suggested CDOM produced by different microalgae make quite different contributions to CDOM in natural seawater.
		2015 Vol. 35 (09): 2424-2430 [Abstract] ( 617 ) PDF (4889 KB) ( 320 )

	2431	Analysis of Aluminum Dust Cloud Combustion Using Flame Emission Spectroscopy
		Sanghyup Lee, Kwanyoung Noh, Woongsup Yoon
		DOI: 10.3964/j.issn.1000-0593(2015)09-2431-08
		In this study, aluminum flame analysis was researched in order to develop a measurement method for high-energy-density metal aluminum dust cloud combustion, and the flame temperature and UV-VIS-IR emission spectra were precisely measured using a spectrometer. Because the micron-sized aluminum flame temperature was higher than 2 400 K, Flame temperature was measured by a non-contact optical technique, namely, a modified two-color method using 520 and 640 nm light, as well as by a polychromatic fitting method. These methods were applied experimentally after accurate calibration. The flame temperature was identified to be higher than 2 400 K using both methods. By analyzing the emission spectra, we could identify AlO radicals, which occur dominantly in aluminum combustion. This study paves the way for realization of a measurement technique for aluminum dust cloud combustion flames, and it will be applied in the aluminum combustors that are in development for military purposes.
		2015 Vol. 35 (09): 2431-2438 [Abstract] ( 517 ) PDF (3484 KB) ( 303 )

	2439	Synthesis of Magnetic Metal Organic Framework Fe₃O₄@NH₂-MIL-53(Al) Materials and Application to the Adsorption of Lead
		ZHAO Fang-biao², SONG Nai-zhong¹, NING Wei-kun², JIA Qiong^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2439-05
		Metal organic framework, a novel class of organic inorganic hybrid functional materials, has been widely used in the fields of gas adsorption, catalysis, separation, and biological medicine due to its large specific surface area, diverse structural, and adjustable channel. In this work, a new amine-functionalized magnetic metal-organic framework material was synthesized. Nano-Fe₃O₄ was prepared by a solvothermal method, after which polyvinyl pyrrolidone was employed to modify Fe₃O₄. Finally, amino groups were introduced to prepare Fe₃O₄@NH₂-MIL-53(Al). The crystal structure and functional groups of the material were characterized by means of X-ray diffraction (XRD) and Fourier transform infrared spectrometry (FT-IR). Combined with flame atomic absorption spectroscopy (FAAS), the adsorption of lead by the magnetic adsorbent was investigated. The magnetic adsorbent possesses high adsorption capacity because of the large specific surface area of Fe₃O₄@NH₂-MIL-53(Al) and the coordination between amino group and lead. Experimental conditions affecting the adsorption percentage were discussed and the experimental operation parameters were optimized (pH value of 6.0 and adsorption time of 120 min). Kinetics and thermodynamics studies were conducted for the adsorption process. Langmuir/Freundlich and pseudo-first-order/pseudo-second-order models were applied to analyze the experimental data. Thermodynamic functions, i. e., changes of Gibbs energy, entropy, and enthalpy, were calculated from temperature experiments. In addition, the regeneration of the adsorbent was considered with hydrochloric acid as the desorption solution. Several adsorption and desorption experiments were carried out, illustrating that the Fe₃O₄@NH₂-MIL-53(Al) adsorbent can be used repeatedly.
		2015 Vol. 35 (09): 2439-2443 [Abstract] ( 527 ) PDF (1367 KB) ( 338 )

	2444	Mass Spectrometric Methods for Colorative Mechanism Analysis of Yaozhou Porcelain Glaze
		XIAO Yuan-fang, HE Miao-hong, ZHANG Shu-di, HANG Wei^*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2444-06
		An in-house-built femtosecond laser ionization time-of-flight mass spectrometry (fs-LI-TOFMS) has been applied to the multi-elemental analysis of porcelain glaze from Yaozhou kiln. The samples are selected representing products of different dynasties, including Tang, Five, Song, Jin, and Ming Dynasty. For exploring the colorative mechanism of Yaozhou porcelain through the elemental analysis of the glaze, the effects of all potential coloring elements, especially transition elements, were considered. There was a speculation that the typical Co-Cr-Fe-Mn recipe was used in the fabrication of Yaozhou black glaze; the low content of Fe and high content of Ni resulted in the porcelain of white glaze; an increase content of P could lead the porcelain to be yellow-glazed. Undoubtedly, this research is an important supplement to the study of the colorative mechanism of the Yaozhou porcelain system.
		2015 Vol. 35 (09): 2444-2449 [Abstract] ( 495 ) PDF (2947 KB) ( 288 )

	2450	The Progress on Cataluminescence-Based Analytical System
		FU Zhao-fu, LI Gong-ke^, HU Yu-fei^
		DOI: 10.3964/j.issn.1000-0593(2015)09-2450-07
		Cataluminescence(CTL) is a phenomenon of light radiation generated when analyte moleculars were oxidized by catalyst. In the past few decades, CTL has developed rapidly and become a promising detection technique, especially in gas sensing, and has attracted much attention of researchers for its potential versatile applications in emission control, public safety, and enviro nmental protection. The analytical system based on CTL has low detection limit, high sensitivity and simple instrument which easy to operate, which shows huge advantages in the detection of inorganic gases and volatile organic compounds. The library of sensing materials has been greatly enriched to thousands kinds, which contains metals, metal/non-metal oxides, sulfide, metal salts, organic compounds, ceramic, glass and other types of materials; Composite materials have been developed; The decreasing of material dimensions to nanoscale provided new opportunities for its development; The morphology of material has also been explored. Some novel hyphenated techniques based on CTL coupled to other techniques including preconcentration/sepration, nebulization, plasma have been developed, as well as some new CTL technique including static CTL, cyclic CTL and ect. Thanks to development of sensing material and the appearance of these novel techniques, the selectivity and sensitivity of CTL system has been improved, and the range of CTL application has been extended. In this article, the progress made in the field of cataluminescence, especially in latest developments of analytical applications were reviewed. The catalysts used in CTL, the recent novel CTL techniques were sumerized. The future of the cataluminescence was also forecasted.
		2015 Vol. 35 (09): 2450-2456 [Abstract] ( 550 ) PDF (2228 KB) ( 758 )

	2457	Study on the Effects of Different Ferron System, Ferron Solubility, Experimental Temperature and Other Factors for the Accurate Determination of Mononuclear Aluminum Concentration in Aqueous Solution
		JIN Jing, CHANG Fang, ZHANG Zhen-jiang, BI Shu-ping^*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2457-06
		Ferron colorimetric method has been widely used in aluminum speciation analysis. However, some important factors that may affect the accurate determination of mononuclear Al concentration have not been studied yet. Using molar absorption coefficient ε as a key indicator, the critical issues in Al-Ferron coloring reaction system have been investigated experimentally in this paper, including different Ferron system, Ferron solubility, experimental temperature, ionic strength and the reference system. The results show that three vital factors (different Ferron colorimetric system, Ferron solubility and experimental temperature) would significantly affect the accurate measurement of mononuclear Al concentration; whereas, other two factors like ionic strength and the reference have litter influence. Base on our experimental results and statistic analysis of relevant important literatures, we suggest that optimizing colorimetric conditions and standardizing operational procedures should be paid much more attention in Ferron colorimetric assay in order to obtain the accurate measurement results.
		2015 Vol. 35 (09): 2457-2462 [Abstract] ( 571 ) PDF (1297 KB) ( 290 )

	2463	High Precision Identification of Igneous Rock Lithology by Laser Induced Breakdown Spectroscopy
		WANG Chao^{1, 2}, ZHANG Wei-gang^1*, YAN Zhi-quan²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2463-06
		In the field of petroleum exploration, lithology identification of finely cuttings sample, especially high precision identification of igneous rock with similar property, has become one of the geological problems. In order to solve this problem, a new method is proposed based on element analysis of Laser-Induced Breakdown Spectroscopy (LIBS) and Total Alkali versus Silica (TAS) diagram. Using independent LIBS system, factors influencing spectral signal, such as pulse energy, acquisition time delay, spectrum acquisition method and pre-ablation are researched through contrast experiments systematically. The best analysis conditions of igneous rock are determined: pulse energy is 50 mJ, acquisition time delay is 2 μs, the analysis result is integral average of 20 different points of sample’s surface, and pre-ablation has been proved not suitable for igneous rock sample by experiment. The repeatability of spectral data is improved effectively. Characteristic lines of 7 elements (Na, Mg, Al, Si, K, Ca, Fe) commonly used for lithology identification of igneous rock are determined, and igneous rock samples of different lithology are analyzed and compared. Calibration curves of Na, K, Si are generated by using national standard series of rock samples, and all the linearly dependent coefficients are greater than 0.9.The accuracy of quantitative analysis is investigated by national standard samples. Element content of igneous rock is analyzed quantitatively by calibration curve, and its lithology is identified accurately by the method of TAS diagram, whose accuracy rate is 90.7%. The study indicates that LIBS can effectively achieve the high precision identification of the lithology of igneous rock.
		2015 Vol. 35 (09): 2463-2468 [Abstract] ( 544 ) PDF (2146 KB) ( 690 )

	2469	A Terahertz Spectral Database Based on Browser/Server Technique
		ZHANG Zhuo-yong, SONG Yue
		DOI: 10.3964/j.issn.1000-0593(2015)09-2469-04
		With the solution of key scientific and technical problems and development of instrumentation, the application of terahertz technology in various fields has been paid more and more attention. Owing to the unique characteristic advantages, terahertz technology has been showing a broad future in the fields of fast, non-damaging detections, as well as many other fields. Terahertz technology combined with other complementary methods can be used to cope with many difficult practical problems which could not be solved before. One of the critical points for further development of practical terahertz detection methods depends on a good and reliable terahertz spectral database. We developed a BS (browser/server) -based terahertz spectral database recently. We designed the main structure and main functions to fulfill practical requirements. The terahertz spectral database now includes more than 240 items, and the spectral information was collected based on three sources: (1) collection and citation from some other abroad terahertz spectral databases; (2) collected from published literatures; and (3) spectral data measured in our laboratory. The present paper introduced the basic structure and fundament functions of the terahertz spectral database developed in our laboratory. One of the key functions of this THz database is calculation of optical parameters. Some optical parameters including absorption coefficient, refractive index, etc. can be calculated based on the input THz time domain spectra. The other main functions and searching methods of the browser/server-based terahertz spectral database have been discussed. The database search system can provide users convenient functions including user registration, inquiry, displaying spectral figures and molecular structures, spectral matching, etc. The THz database system provides an on-line searching function for registered users. Registered users can compare the input THz spectrum with the spectra of database, according to the obtained correlation coefficient one can perform the searching task very fast and conveniently. Our terahertz spectral database can be accessed at http://www.teralibrary.com. The proposed terahertz spectral database is based on spectral information so far, and will be improved in the future. We hope this terahertz spectral database can provide users powerful, convenient, and high efficient functions, and could promote the broader applications of terahertz technology.
		2015 Vol. 35 (09): 2469-2472 [Abstract] ( 490 ) PDF (1266 KB) ( 298 )

	2473	Glow Discharge Characteristics of Hollow Needle-Plate Electrode in Atmospheric Pressure Argon
		LIU Shu-hua¹, JIA Peng-ying², DI Cong², LI Xue-chen², YANG Fan¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2473-05
		Atmosphere pressure uniform plasma has the broad application prospect in the industrial field. Using hollow needle cathode - plate anode device excited by direct-current voltage, a uniform and stable glow discharge is generated at atmospheric pressure in ambient air with argon used as working gas. The influence of the experimental parameters (including gas flow rate and the gas gap width) on discharge has been investigated by optical method. It can be found that a glow-discharge plasma column can bridge the two electrodes. The plasma column is uniform, and no filaments can be discerned. Near the plate electrode, the diameter of the plasma column is largest of all positions. The maximal diameter of the plasma column increases with increasing the discharge current or the gas flow rate. Through electrical method, the voltage-current characteristic has been investigated. It has been found that the discharge voltage decreases with increasing the current which is similar with the characteristic of glow discharge in low pressure. It increases with increasing the gas gap width or the gas flow rate. By analyzing the optical emission spectrum scanning from 330 to 450 nm emitted from the direct-current glow discharge, the molecular vibrational temperature and the intensity ratio of spectral lines I_391.4/I_337.1 have been investigated as functions of the gas flow rate and gas gap width. Results indicate that both the vibrational temperature and the intensity ratio of spectral lines I_391.4/I_337.1 decrease with increasing the gas flow rate or the gas gap width. In addition, the molecular vibrational temperature and the intensity ratio of spectral lines I_391.4/I_337.1 have been investigated in spatial resolution along the direction of gas flow(plasma column axial), and give a qualitative analysis as well. It is found that the vibrational temperature and the average electron energy increase with increasing the distance from the hollow needle cathode. These results are important to the industrial applications of glow discharge.
		2015 Vol. 35 (09): 2473-2477 [Abstract] ( 498 ) PDF (2345 KB) ( 341 )

	2478	Study on Spectral Characteristics of Two Kinds of Home-Made Novel Yb-Doped Fluoride Laser Crystals
		XU Wen-bin¹, CHAI Lu^1*, SHI Jun-kai¹, SONG You-jian¹, HU Ming-lie¹, WANG Qing-yue¹, SU Liang-bi², JIANG Da-peng², XU Jun²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2478-05
		Yb-doped fluoride crystals are of important another Yb-doped laser materials besides Yb-doped oxide, which are becoming one of interests for developing tunable lasers and ultrafast lasers. In this paper, the systematic and contrastive experiments of the optical spectral characteristics are presented for two types of home-made novel Yb-doped fluoride laser crystals, namely, Yb-doped CaF₂-SrF₂ mixed crystal and co-doped Yb, Y∶CaF₂ single crystal. The fluorescent features of Yb-doped CaF₂-SrF₂ mixed crystal and co-doped Yb, Y∶CaF₂ single crystal are apparently different by the fluorescence experiment. The physical mechanism of these fluorescence spectra were analyzed and proposed. The influence of doping concentrations of active Yb³⁺ ions or co-doping Y ions on the absorption of Yb-doped CaF₂-SrF₂ mixed crystal and co-doped Yb, Y∶CaF₂ single crystal was experimentally investigated, and the optimal values of doping concentrations of active Yb³⁺ ions or co-doping Y ions in the two types of fluoride laser crystals were obtained. Continuous-wave laser operation for the two novel fluoride laser crystals has been achieved in three-mirror-folded resonator using a laser diode as the pump source. Therein, the laser operation for the co-doped Yb, Y∶CaF₂ crystal is demonstrated for the first time. For the two types of fluoride laser crystals (four samples), the input-output power relational curves, the optical slope efficiencies and the laser spectra were demonstrated by the laser experiments. By comparisons between the two types of fluoride laser crystals in the absorbability, fluorescence and laser spectra, laser threshold and slope efficiency of the continuous-wave laser operation, the results show that the best one of the four samples in spectral and laser characteristics is co-doped 3at%Yb, 6at% Y∶CaF₂ single crystal, which has an expected potential in the application. The research results provide available references for improving further laser performance of Yb-doped fluoride crystals.
		2015 Vol. 35 (09): 2478-2482 [Abstract] ( 505 ) PDF (2470 KB) ( 265 )

	2483	Characterization of Nd Doped Films Prepared by Femtosecond Pulsed Laser Deposition
		YANG Xian-heng, FENG Guo-ying^, YI Jia-yu, WANG Shu-tong, ZHOU Shou-huan^
		DOI: 10.3964/j.issn.1000-0593(2015)09-2483-04
		Thin films of Nd∶YAG and Nd∶Glass were prepared on Si(100) substrate by pulsed laser deposition technology. The morphology of film surface and cross section, composition, absorption spectrum and photoluminescence (PL) spectra of films were investigated by scanning electron microscope (SEM), energy disperse spectroscopy (EDS), Fourier transform infrared spectrometer(FTIR), optical parametric oscillator(OPO) and grating spectrometer. The results show that both Nd∶YAG films and Nd∶Glass films grown on the substrates at room temperature are amorphous. Nd∶YAG films grown by PLD contain Nd element with 0.15 at.% stoichiometric proportion. The absorption spectrum of bulk Nd∶YAG target rather than deposited films exhibit two absorption peaks at 750 and 808 nm. There are no evident peaks in the photoluminescence spectra curve of Nd∶YAG films. However, the photoluminescence spectra of Nd∶Glass films with two sharp peaks at the wavelength of 877 and 1 064 nm are observed. It indicates that Nd is doped into glass host as optically active Nd³⁺ ions when Nd∶Glass films grow at room temperature. But for Nd∶YAG films, Nd don’t incorporate into YAG host as Nd³⁺ ions.
		2015 Vol. 35 (09): 2483-2486 [Abstract] ( 511 ) PDF (2201 KB) ( 270 )

	2487	Application of Three Dimensional Confocal Micro X-Ray Fluorescence Technology Based on Polycapillary X-Ray Lens in Analysis of Rock and Mineral Samples
		LI Fang-zuo^{1, 2, 3}, LIU Zhi-guo^{1, 2, 3}, SUN Tian-xi^{1, 2, 3*}, YI Long-tao^{1, 2, 3}, ZHAO Wei-gang^{1, 2, 3}, HE Jia-lin^{1, 2, 3}, PENG Song^{1, 2, 3}, WANG Li-li^{1, 2, 3}, ZHAO Guang-cui^{1, 2, 3}, DING Xun-liang^{1, 2, 3}
		DOI: 10.3964/j.issn.1000-0593(2015)09-2487-05
		Confocal three dimensional (3D) micro X-ray fluorescence (XRF) spectrometer based on a polycapillary focusing X-ray lens (PFXRL) in the excitation channel and a polycapillary parallel X-ray lens (PPXRL) in the detection channel was developed. The PFXRL and PPXRL were placed in a confocal configuration. This was helpful in improving the signal-to-noise ratio of the XRF spectra, and accordingly lowered the detection limitation of the XRF technology. The confocal configuration ensured that only the XRF signal from the confocal micro-volume overlapped by the output focal spot of the PFXRL and the input focal spot of the PPXRL could be detected by the detector. Therefore, the point-to-point information of XRF for samples could be obtained non-destructively by moving the sample located at the confocal position. The magnitude of the gain in power density of the PFXRL was 10³. This let the low power conventional X-ray source be used in this confocal XRF, and, accordingly, decreased the requirement of high power X-ray source for the confocal XRF based on polycapillary X-ray optics. In this paper, we used the confocal 3D micro X-ray fluorescence spectrometer to non-destructively analyzed mineral samples and to carry out a 3D point-to-point elemental mapping scanning, which demonstrated the capabilities of confocal 3D micro XRF technology for non-destructive analysis elements composition and distribution for mineral samples. For one mineral sample, the experimental results showed that the area with high density of element of iron had high density of copper. To some extent, this reflected the growth mechanisms of the mineral sample. The confocal 3D micro XRF technology has potential applications in such fields like the analysis identification of ore, jade, lithoid utensils, “gamble stone” and lithoid flooring.
		2015 Vol. 35 (09): 2487-2491 [Abstract] ( 553 ) PDF (3416 KB) ( 309 )

	2492	The Non-Destructive Analysis of Some Ancient Jade Artifacts Unearthed from Henan Province by a Variety of Optical Techniques
		WANG Kai¹, DONG Jun-qing¹, ZHAO Hong-xia¹, GAN Fu-xi^{1, 2*}, HU Yong-qing³, FAN Wen-quan³
		DOI: 10.3964/j.issn.1000-0593(2015)09-2492-08
		A total of 14 pieces of ancient jade artifact unearthed from Henan Province were non-destructively analyzed by means of a portable X-ray fluorescence spectrometer (pXRF), laser Raman spectroscopy (portable and mobile) and optical coherence tomography (OCT) technology, comprehensively. The raw materials of ancient jade artifacts could be determined accurately through the combination of pXRF and portable Raman spectrometer in a short time. With the advantages of small size and easy-operation, these two instruments are suitable to in situ non-destructive analysis of ancient jade artifacts. The results of the pXRF shows that these ancient jade artifacts can be divided into 6 categories such as rich in Si Al K, rich in Ca, rich in Si Ca, rich in Si Mg, rich in Si, rich in Ca P. Their main phases have been successfully identified by the portable Raman spectrometer. In the lab, the mobile confocal laser Raman spectrometer, which help us find the Raman vibration peak of [OH] in the tremolite jade, is used to make up the disadvantages of the portable Raman spectrometer such as lower spectral resolution, lower accuracy and narrower measuring range. We can use the OCT to analyze the transparency, fiber fineness and inclusion etc. of the jade artifacts. The confocal laser Raman spectroscopy combined with OCT is used to analyze 2 containing inclusion of tremolite jade samples. OCT image can visually display the distribution characteristics of the inclusion in these 2 samples. Confocal laser Raman spectroscopy can accurately locate the sample surface of inclusion, then we can observe the micro morphology and analyze its phase. The results show that the black inclusion is graphite. This work is very significant to study the geographical origin of jade. Through the study we find, the use of pXRF, laser Raman spectroscopy (portable and mobile) and OCT can be achieved on the identification and analysis of cultural relic’s phase composition and texture feature and meet the basic requirements of field archaeological work analysis.
		2015 Vol. 35 (09): 2492-2499 [Abstract] ( 491 ) PDF (4658 KB) ( 259 )

	2500	Factors Analysis for CO₂ Retrieval from the Ground-Based Hyperspectral Measurements in the Short Wave Infrared
		HUO Yan-feng^{1, 2}, DUAN Min-zheng², JIANG Zhe^2*, MEI Lin³, JIANG Yin³, MAO Xia⁴
		DOI: 10.3964/j.issn.1000-0593(2015)09-2500-05
		Ground-based CO₂ inversion accuracy determines the understanding of CO₂ source and sink. However the study about factors affecting ground-based CO₂ inversion. In order to improve CO₂ inversion accuracy, the effects from aerosol, spectral shift, spectral band selection, spectrometer response function type, half width and truncation error have been analyzed by using radiative transfer model. The results show that: (1) the multiple scattering of aerosol can be ignored when instrument field of view is less than 1.5°and aerosol optical depth is less than 0.5. (2) The inversion results are smaller when there are spectral offsets. The inversion errors increase nonlinear with spectral offsets. And the higher the spectral resolution, the larger the effect of spectral shift. (3) Different spectral bands have various average signal-to-noise ratio, selecting channels with appropriate signal-to-noise ratio and enhancing instrument signal-to-noise ratio can reduce the effect of instrument noise. (4) The higher the instrument resolution, the more important the degree of accuracy of instrument line function for simulated spectrum. Therefore, for hyper-spectral observation, the constancy of environmental temperature is key of acquiring high precision inversion results. (5) For over-high spectral resolution, simulated spectrum is anamorphic due to crosstalk effect. Therefore the crosstalk effect must be considered when the spectrometer resolution is advanced.
		2015 Vol. 35 (09): 2500-2504 [Abstract] ( 487 ) PDF (1958 KB) ( 295 )

	2505	Study on Extraction Methods of Characteristic Wavelength of Visible Near Infrared Spectroscopy Used for Sugar Content of Hetao Muskmelon
		ZHANG De-hu^{1, 2}, TIAN Hai-qing^1*, WU Shi-yue², LIU Chao¹, CHEN Ya-li¹, WANG Hui¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2505-05
		Hetao muskmelon is a unique fruit in the hetao area of northwest china, which has been loved by consumers. Sugar content is the important indicator of measuring the quality and mature of muskmelons. This research uses Maya 2 000 pro portable spectrometer and PR-101ɑ portable digital refractometer to get spectrum and sugar content values of “jinhongbao” muskmelon, researches the effect of different extraction methods of characteristic wavelength(stepwise multiple linear regression(SMLR)，interval partial least squares(iPLS)，backward interval partial least squares(biPLS) and synergy interval partial least squares(siPLS)) on model accuracy and prediction results. The results show: using biPLS method on extraction of characteristic wavelength will the full spectrum evenly divided into 20 subintervals, the PLS factors of 14, when removing 8 subintervals, and choosing the wavelength variable numbers of 218, getting the biPLS model is best, RMSE of corresponding calibration and prediction models is 0.996 1 and 1.18. So using the biPLS method of extraction on spectrum wavelength could extract effectively the characteristic wavelengths of melon sugar content, increase the ability of model prediction, and achieve rapid detecting of sugar content about muskmelons.
		2015 Vol. 35 (09): 2505-2509 [Abstract] ( 531 ) PDF (1603 KB) ( 347 )

	2510	A Study of the Relationship Among Genetic Distances, NIR Spectra Distances, and NIR-Based Identification Model Performance of the Seeds of Maize Iinbred Lines
		LIU Xu¹, JIA Shi-qiang¹, WANG Chun-ying², LIU Zhe¹, GU Jian-cheng², ZHAI Wei², LI Shao-ming¹, ZHANG Xiao-dong¹, ZHU De-hai¹, HUANG Hua-jun¹, AN Dong^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2510-06
		This paper explored the relationship among genetic distances, NIR spectra distances and NIR-based identification model performance of the seeds of maize inbred lines. Using 3 groups (total 15 pairs) of maize inbred lines whose genetic distaches are different as experimental materials, we calculates the genetic distance between these seeds with SSR markers and uses Euclidean distance between distributed center points of maize NIR spectrum in the PCA space as the distances of NIR spectrum. BPR method is used to build identification model of inbred lines andthe identification accuracy is used as a measure of model identification performance. The results showed that the correlation of genetic distance and spectra distancesis 0.986 8, and it has a correlation of 0.911 0 with the identification accuracy, which is highly correlated. This means near-Infrared spectrum of seedscan reflect genetic relationship of maize inbred lines. The smaller the genetic distance, the smaller the distance of spectrum, the poorer ability of model to identify. In practical application, near infrared spectrum analysis technology has the potential to be used to analyze maize inbred genetic relations, contributing much to genetic breeding, identification of species, purity sorting and so on. What’s more, when creating a NIR-based identification model, the impact of the maize inbred lines which have closer genetic relationship should be fully considered.
		2015 Vol. 35 (09): 2510-2515 [Abstract] ( 445 ) PDF (2709 KB) ( 357 )

	2516	Quantitatively Determination of Available Phosphorus and Available Potassium in Soil by Near Infrared Spectroscopy Combining with Recursive Partial Least Squares
		JIA Sheng-yao^{1, 2}, YANG Xiang-long^{1, 2}, LI Guang³, ZHANG Jian-ming^3*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2516-05
		Soil available phosphorus (P) and available potassium (K) don’t possess direct spectral response in the near infrared (NIR) region. They are predictable because of their correlation with spectrally active constituents (organic matter, carbonates, clays, water, etc. ). Such correlation may of course differ between the soil sample sets. Therefore, the NIR calibration models with fixed structure are difficult to achieve good prediction performances for soil P and K. In this work, the method of recursive partial least squares (RPLS), which is able to update the model coefficients recursively during the prediction process, has been applied to improve the predictive abilities of calibration models. This work compared the performance of partial least squares regression (PLS), locally weighted PLS (LW-PLS), moving window LW-PLS (LW-PLS2) and RPLS for the measurement of soil P and K. The entire data set of 194 soil samples was split into calibration set and prediction set based on soil types. The calibration set was composed of 120 Anthrosols samples, while the prediction set included 29 Ferralsols samples, 23 Anthrosols samples and 22 Primarosols samples. The best prediction results were obtained by the RPLS model. The coefficient of determination (R²) and residual prediction deviation (RPD) were respectively 0.61, 0.76 and 1.60, 2.05 for soil P and K. The results indicate that RPLS is able to learn the information from the latest modeling sample by recursively updating the model coefficients. The proposed method RPLS has the advantages of wider applicability and better performance for NIR prediction of soil P and K compared with other methods in this work.
		2015 Vol. 35 (09): 2516-2520 [Abstract] ( 486 ) PDF (1644 KB) ( 402 )

	2521	Near Infrared Spectroscopy of the Cretaceous Red Beds in Inner Mongolia Dongshengmiao
		LIAO Yi-peng¹, CAO Jian-jin^{1, 2*}, WU Zheng-quan¹, LUO Song-ying¹, WANG Zheng-yang¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2521-05
		Take the cores and surface weathered soil from the Cretaceous red beds in the western of Dongshengmiao mine of Inner Mongolia and analysis with near-infrared spectroscopy. The result shows that near-infrared spectroscopy can identify mineral quickly through the characteristic absorption peaks of each group. The Cretaceous red beds in the western of Dongshengmiao mine is argillaceous cementation, it is mainly composed of quartz, feldspar, montmorillonite, illite, chlorite, muscovite etc, the mineral composition is mainly affected by the upstream source area. The clay mineral like montmorillonite water swelling and uneven drying shrinkage expands the original crack and creates new cracks, reduces its strength, which is the mainly reason of its disintegration. According to the composition of clay mineral, we speculate its weathering process is mainly physical weathering, the climate during the weathering is cold and dry. The results can not only improve the geological feature of the mining area, but also show that the near-infrared spectroscopy technology can analyze the mineral composition of soil and rock effectively on the basis of Mineral spectroscopy, which demonstrates the feasibility of the near-infrared spectroscopy can analyze minerals in soil and rock quickly, that shows the feasibility in geology study, provides new ideas for the future research of soil and rock.
		2015 Vol. 35 (09): 2521-2525 [Abstract] ( 487 ) PDF (1573 KB) ( 341 )

	2526	Main Components of Xinjiang Lavender Essential Oil Determined by Partial Least Squares and Near Infrared Spectroscopy
		LIAO Xiang¹, WANG Qing², FU Ji-hong¹, TANG Jun^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2526-04
		This work was undertaken to establish a quantitative analysis model which can rapid determinate the content of linalool, linalyl acetate of Xinjiang lavender essential oil. Totally 165 lavender essential oil samples were measured by using near infrared absorption spectrum(NIR), after analyzing the near infrared spectral absorption peaks of all samples, lavender essential oil have abundant chemical information and the interference of random noise may be relatively low on the spectral intervals of 7 100～4 500 cm^-1. Thus, the PLS models was constructed by using this interval for further analysis. 8 abnormal samples were eliminated. Through the clustering method, 157 lavender essential oil samples were divided into 105 calibration set samples and 52 validation set samples. Gas chromatography mass spectrometry (GC-MS) was used as a tool to determine the content of linalool and linalyl acetate in lavender essential oil. Then the matrix was established with the GC-MS raw data of two compounds in combination with the original NIR data. In order to optimize the model, different pretreatment methods were used to preprocess the raw NIR spectral to contrast the spectral filtering effect, after analysizing the quantitative model results of linalool and linalyl acetate, the root mean square error prediction(RMSEP) of orthogonal signal transformation (OSC) was 0.226, 0.558, spectrally, it was the optimum pretreatment method. In addition, forward interval partial least squares (FiPLS) method was used to exclude the wavelength points which has nothing to do with determination composition or present nonlinear correlation, finally 8 spectral intervals totally 160 wavelength points were obtained as the dataset. Combining the data sets which have optimized by OSC-FiPLS with partial least squares(PLS) to establish a rapid quantitative analysis model for determining the content of linalool and linalyl acetate in Xinjiang lavender essential oil, numbers of hidden variables of two components were 8 in the model. The performance of the model was evaluated according to root mean square error of cross-validation (RMSECV), root mean square error of prediction (RMSEP). In the model, RESECV of linalool and linalyl acetate were 0.170 and 0.416, respectively; RMSEP were 0.188 and 0.364. The results indicated that raw data was pretreated by OSC and FiPLS, the NIR-PLS quantitative analysis model with good robustness, high measurement precision; it could quickly determine the content of linalool and linalyl acetate in lavender essential oil. In addition, the model has a favorable prediction ability. The study also provide a new effective method which could rapid quantitative analysis the major components of Xinjiang lavender essential oil.
		2015 Vol. 35 (09): 2526-2629 [Abstract] ( 509 ) PDF (1562 KB) ( 297 )

	2530	Feature Selection and Interpretation in Infrared Quantitative Models of Liquiritin and Glycyrrhizin in Radix Glycyrrhizae
		ZHAN Xue-yan¹, LIN Zhao-zhou¹, SUN Yang¹, YUAN Rui-juan¹, YANG Zhan-lan², DUAN Tian-xuan^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2530-06
		Feature selection can improve the interpretation of the modeling variables to a certain extent by selecting variables from the complex spectra backgrounds. However, the improvement of models interpretation does not mean that the modeling variables have the exact physical or chemical significance. In this paper, We explore the relation between the chemical characteristics of target components and the spectrum variables selected with 3 kinds of variables selection methods which are moving window partial least squares regression(mwPLS), synergy interval partial least squares regression(siPLS) and competitive adaptive reweighted sampling(CARS), and compare the interpretation difference of the variables selected with the above variables selection methods. The results show that the variables selected with mwPLS accord with ν(φ)CC of liquiritin and δ_CH₃ or δ_CH₂ of glycyrrhizin, which are the obvious spectra differences between the flavonoids and saponins in Radix Glycyrrhizae, and the variables selected with siPLS are the characteristic intervals combinations of the flavonoids or saponins in Radix Glycyrrhizae, which is the combination of ν_()CC, ν_()C—O, ν_()C—H of flavonoids or the combination of ν_C—O, ν_C—H, ν_O—H of saponins while the variables selected with CARS can better accord with most of the characteristic peaks from 1 000 to 4 000 cm^-1 of liquiritin or glycyrrhizin in Radix Glycyrrhizae, and the predict performance of the infrared quantitative model established on the spectroscopic variables selected with CARS can be improved. Therefore, most of the variables selected with CARS can be interpreted by the characteristic peaks in the infrared characteristic region of the target components, which is beneficial to improve the interpretation of the quantitative model.
		2015 Vol. 35 (09): 2530-2535 [Abstract] ( 483 ) PDF (1788 KB) ( 662 )

	2536	Discrimination of Rice Syrup Adulterant of Acacia Honey Based Using Near-Infrared Spectroscopy
		ZHANG Yan-nan^{1, 2}, CHEN Lan-zhen^{1, 2*}, XUE Xiao-feng^{1, 4}, WU Li-ming^{1, 2}, LI Yi^{1, 2, 3}, YANG Juan^{1, 2}
		DOI: 10.3964/j.issn.1000-0593(2015)09-2536-04
		At present, the rice syrup as a low price of the sweeteners was often adulterated into acacia honey and the adulterated honeys were sold in honey markets, while there is no suitable and fast method to identify honey adulterated with rice syrup. In this study, Near infrared spectroscopy (NIR) combined with chemometric methods were used to discriminate authenticity of honey. 20 unprocessed acacia honey samples from the different honey producing areas, mixed?with different proportion of rice syrup, were prepared of seven different concentration gradient?including 121 samples. The near infrared spectrum (NIR) instrument and spectrum processing software have been applied in the?spectrum?scanning and data conversion on adulterant samples, respectively. Then it was analyzed by Principal component analysis (PCA) and canonical discriminant analysis methods in order to discriminating adulterated honey , The results showed that after principal components analysis, the first two principal components accounted for 97.23% of total variation, but the regionalism of the score plot of the first two PCs was not obvious, so the canonical discriminant analysis was used to make the further discrimination, all samples had been discriminated correctly, the first two discriminant functions accounted for 91.6% among the six canonical discriminant functions, Then the different concentration of adulterant samples can be discriminated correctly, it illustrate that canonical discriminant analysis method combined with NIR spectroscopy is not only feasible but also practical for rapid and effective discriminate of the rice syrup adulterant of acacia honey.
		2015 Vol. 35 (09): 2536-2539 [Abstract] ( 518 ) PDF (1295 KB) ( 327 )

	2540	A Method to Obtain a Good Infrared Spectrum of the Wet Acetone Gas Sample without Any Drying Pretreatment
		LIU Qing¹, CHEN Yu-jing¹, WANG Hai-shui^1, ZENG Qiang^1, OZAKI Yukihiro²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2540-04
		Water vapor in the beam of a Fourier transform infrared (FTIR) spectrometer or/and in a gas cell is a major source of interference in the infrared measurement of a gas sample. In general, in order to eliminate the effect of water vapor, we have to completely remove these molecules before the measurement of any spectrum. Herein, we provide an approach to collect an IR spectrum of a gas (wet acetone) sample free from water vapor interference without any drying pretreatment. After dozens of scans, the air atmosphere in the sample compartment of the FTIR spectrometer will be slightly adjusted by small amounts of dry air or wet air (room air) depending on the property of water vapor lines (absorbance>0 or absorbance <0). Water vapor lines will then gradually disappear when the ensuing collection process is continued. The experiment results demonstrated that this method is a facile and very effective way to remove water vapor interference. Moreover, this method works still well for the measurement at 0.5 cm^-1 resolution, typically used in the gas infrared measurement.
		2015 Vol. 35 (09): 2540-2543 [Abstract] ( 520 ) PDF (1613 KB) ( 340 )

	2544	Calibration Procedure of Laser Confocal Micro-Raman Spectrometer
		ZHAO Ying-chun^{1, 2}, REN Ling-ling^2*, WEI Wei-sheng¹, YAO Ya-xuan²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2544-04
		As a common spectral characterization technique, Raman spectroscopy is widely used and has a specified calibration procedure. Based on laser confocal micro-Raman spectrometer, in this paper, we briefly introduced the principle, configuration and main components of Raman spectrometer. In addition, the calibration procedures were also presented, with an emphasis on the calibration of spectrometer (spectrograph) and that of excitation laser wavelength. On the basis of conventional calibration method, a novel and more accurate method was proposed to obtain the actual excitation wavelength, that is, calibration at the point of Raman shift Δν=0. Using this novel calibration method of excitation wavelength, Raman frequency shift values of sulfur were measured, and compared with the standard values from American Society Testing and Materials (ASTM). As a result, the measured values after calibration were consistent with those ASTM values, which indicated that the calibration method is accurate. Thus, a more reasonable calibration procedure of the laser confocal micro-Raman spectrometer was provided.
		2015 Vol. 35 (09): 2544-2547 [Abstract] ( 482 ) PDF (1420 KB) ( 326 )

	2548	Research on the Quantitative Analysis for In-Situ Detection of Acid Radical Ions Using Laser Raman Spectroscopy
		CHEN Jing, LI Ying^*, DU Zeng-feng, GU Yan-hong, GUO Jin-jia
		DOI: 10.3964/j.issn.1000-0593(2015)09-2548-05
		Laser Raman spectroscopy as an in situ analytical technology can enable detailed investigation of the ocean environment. It is necessary to set up a quantitative analysis method based on laser Raman spectroscopy to understand the marine status in situ. In the laboratory investigations, varied concentration of HCO^-₃, SO^2-₄ and coastal waters of Qingdao are taken as the samples, operating 532 nm of laser, using fiber optic probes to simulate detection mode in situ. Raman spectra are analyzed using the method of internal standard normalization, multiple linear regression(MLR), general Partial Least Squares(PLS) and PLS based on dominant factor respectively in data processing. It was found that correlation coefficients of calibration curves are not high in internal standard normalization method and predicted relative errors on the prepared samples are much high, so internal standard normalization method cannot be effectively used in the quantitative analysis of HCO^-₃, SO^2-₄ in the water. And with the multiple linear regression, the analysis accuracy was improved effectively. The calibration curve of PLS based on dominant factor showed that the SO^2-₄ and HCO^-₃ of pre-made solution with correlation coefficient R² of 0.990 and 0.916 respectively. The 30 mmol·L^-1 of SO^2-₄ and 20 mmol·L^-1 of HCO^-₃ in two target samples were determined with the relative errors lower than 3.262% and 5.267% respectively. SO^2-₄ in the coastal waters as the research object was analyzed by above-mentioned methods, comparing with 28.01 mmol·L^-1 by ion chromatography. It was demonstrated that PLS based on dominant factor method is superior to the rest of the three analysis methods, which can be used in situ calibration, with the mean relative error about 1.128%. All the results show that analysis accuracy would be improved by the PLS based on dominant factor method to predict concentration of acid radical ions.
		2015 Vol. 35 (09): 2548-2552 [Abstract] ( 571 ) PDF (1404 KB) ( 358 )

	2553	*Raman Spectra Study on Topochemistry in Miscanthus×giganteus* Cell Walls During Dilute Acid Pretreatment**
		HE Chuan, ZHOU Xia, YAO Chun-li^*, XU Feng
		DOI: 10.3964/j.issn.1000-0593(2015)09-2553-05
		Confocal Raman microspectroscopy (CRM) represents a powerful technique that can provide insights into topochemistry in lignocellulosic biomass cell wall. In this work, CRM was used to explore the impact of dilute acid (DA) pretreatment on the topochemistry of lignin and hydroxycinnamic acid (HCA) in the fiber cell walls of Miscanthus× giganteus internode. Raman spectra extracted from different morphological regions of untreated fiber cell walls indicated the heterogeneous concentration of lignin and HCA. There is a companied trend between them, that is, regions where there is the higher lignin concentration have the higher concentration of HCA. When treated with DA, it was found that the intensity of 16 00 cm^-1 (lignin) and 1 170 cm^-1 (HCA) were decreased, which could be contributed to the partially removal of lignin and HCA. The removal rate in different morphological areas followed the decreasing order: secondary cell wall (SW) > compound middle lamella (CML) > cell corner middle lamella (CCML). The increase of the Raman band intensity ratio (1 170/1 600) indicated the preferential removal of lignin in the SW and CML as a result of DA pretreatment, while the constant of the ratio meant there is no preference between lignin and HCA in the CCML. The research will provide the deep understanding of the topochemistry of lignin and HCA at sub-cellular level during DA pretreatment, meanwhile, it also expands the application of Raman spectra in the research area of plant cell wall.
		2015 Vol. 35 (09): 2553-2557 [Abstract] ( 517 ) PDF (3116 KB) ( 358 )

	2558	Feieling Skarn-Type Pb-Zn Deposit in Southwest Margin of Yunkai Massif
		ZENG Chang-yu^{1, 4}, ZHAO Ming-zhen², LI Hong-zhong^{3, 4}, NIU Jia^{1, 4}, ZHANG Jie-tang^{1, 4}, HE Jun-guo^{1, 4}, ZHOU Yong-zhang^{1, 4}, YANG Zhi-jun^{1, 4}
		DOI: 10.3964/j.issn.1000-0593(2015)09-2558-05
		The Feieling Pb-Zn deposit of skarn-type is located the in Southwest margin of Yunkai massif, China. This ore deposit can be divided into wall rock near ore, concealed rock mass, endoskarn, exoskarn and orebody. The Raman and FTIR spectrum are conducted to study the mineralogical characteristics of quartz and calcite from five types of rocks from Feieling skarn-type deposit. The analysis shows that the quartz included in the near ore wall rock, endoskarn and exoskarn, comparing with recrystallized quartz of concealed rock mass, has a tend to change into low symmetry quartz in varying degrees. The crystalinity and order degree of quartz from near ore wall rock to concealed rock mass and to endoskarn are becoming higher, but that of quartz from different exoskarn samples display no regular. The origin or the quartz microstructure changes may be related to the multi-stage evolution of skarn mineralization process. The quartz, included in near ore wall rock, endoskarn and exoskarn, become easier to recrystallize and adjust microstructure under the influence of the multi-stage hydrothermal and temperature effect. In anyone sample, the earlier crystalline calcite, showing subhedral-euhedral crystal, display higher crystalinity and order degree. On the contrary, the later crystalline calcite, showing xenomorphic crystal, display lower crystalinity and order degree. Calcite crystal of exoskarn rock contains some silica impurity, while endoskarn and orebody rock is pure. The purity of calcite crystal may relate to Multi-stage evolution of skarn mineralization process. At the early and late skarn stage, active silica-containing fluid is easier to join into calcite, which is under higher temperature environments. On the contrary, at the late quartz-surfide stage, the later crystalized calcite displays higher purity, which is under lower temperature environments. Therefore, spectral characteristics of quartz and calcite reflect multi-stage evolution of skarn mineralization process.
		2015 Vol. 35 (09): 2558-2562 [Abstract] ( 448 ) PDF (2310 KB) ( 346 )

	2563	Research on Quantitative Analytical Model for Determination of Phosmet by Using Surface Enhanced Raman Spectroscopy
		HAO Yong^{1, 2}，CHEN Bin²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2563-04
		Raman spectroscopy combined with surface enhanced technology was adopted for analysis of phosmet pesticide. Continuous wavelet transforms (CWT) and successive projections algorithm (SPA) were used for Raman spectral preprocess and characteristic Raman shifts selection, respectively. Multi-linear regression (MLR) was used for spectral modeling. It is shown that enhanced chips can achieve enhanced Raman spectral signal for low concentration of pesticides. CWT can improve spectral resolution and smoothness, and remove translation error. Characteristic Raman shifts selection method of SPA can improve analytical precision, and simplify modeling variables of MLR. CWT-SPA-MLR model can improve correlation coefficient (r) of prediction from 0.823 to 0.903, and reduce root mean square error of prediction (RMSEP) from 1.640 to 1.122. CWT-SPA-MLR method can be used for constructing analytical models for Raman spectra and has good interpretability and repeatability.
		2015 Vol. 35 (09): 2563-2566 [Abstract] ( 537 ) PDF (1499 KB) ( 376 )

	2567	Application of Raman Spectroscopy Technique to Agricultural Products Quality and Safety Determination
		LIU Yan-de, JIN Tan-tan
		DOI: 10.3964/j.issn.1000-0593(2015)09-2567-06
		The quality and safety of agricultural products and people health are inseparable. Using the conventional chemical methods which have so many defects, such as sample pretreatment, complicated operation process and destroying the samples. Raman spectroscopy as a powerful tool of analysing and testing molecular structure, can implement samples quickly without damage, qualitative and quantitative detection analysis. With the continuous improvement and the scope of the application of Raman spectroscopy technology gradually widen, Raman spectroscopy technique plays an important role in agricultural products quality and safety determination, and has wide application prospects. There have been a lot of related research reports based on Raman spectroscopy detection on agricultural product quality safety at present. For the understanding of the principle of detection and the current development situation of Raman spectroscopy , as well as tracking the latest research progress both at home and abroad, the basic principles and the development of Raman spectroscopy as well as the detection device were introduced briefly. The latest research progress of quality and safety determination in fruits and vegetables, livestock and grain by Raman spectroscopy technique were reviewed deeply. Its technical problems for agricultural products quality and safety determination were pointed out. In addition, the text also briefly introduces some information of Raman spectrometer and the application for patent of the portable Raman spectrometer, prospects the future research and application.
		2015 Vol. 35 (09): 2567-2572 [Abstract] ( 647 ) PDF (1166 KB) ( 562 )

	2573	Year Discrimination of Mild Aroma Chinese Liquors Using Three-Dimensional Fluorescence Spectroscopy Combined with Parallel Factor and Neural Network
		ZHU Zhuo-wei^{1, 2}, QUE Li-zhi¹, CHEN Guo-qing^1*, XU Rui-yu¹, ZHU Tuo³
		DOI: 10.3964/j.issn.1000-0593(2015)09-2573-05
		Three-dimensional fluorescence spectroscopy coupled with parallel factor analysis and neural network was applied to the year discrimination of mild aroma Chinese liquors. The excitation-emission fluorescence matrices (EEMs) of 120 samples with various years were measured by FLS920 fluorescence spectrometer. The trilinear decomposition of the data array was performed and the loading scores of and the excitation-emission profiles of four components were also obtained. The scores were employed as the inputs of the BP neural networks and the PARAFAC-BP identification model was constructed. 10 samples were collected from 10, 20 and 30 years of liquors respectively, and 30 samples were selected as the test sets. The remaining 90 samples were used as the training sets to build the training model. The year prediction of unknown samples was also carried out, and the prediction accuracy was 90%, 100% and 100%, respectively. Meanwhile, the discrimination analysis method and the multi-way partial least squares discriminant analysis were compared, namely PARAFAC-BP and NPLS-DA. The results indicated that parallel factor combined with the neural network (PARAFAC-BP) has higher prediction accuracy. The proposed method can effectively extract the spectral characteristics, and also reduce the dimension of the input variables of neural network. A good year discrimination result was finally achieved.
		2015 Vol. 35 (09): 2573-2577 [Abstract] ( 529 ) PDF (1791 KB) ( 346 )

	2578	Study on the Non-Uniformity Calibration of Space-Born Differential Optical Absorption Spectrometer
		ZHAO Min-jie¹, ZOU Ying², SI Fu-qi^1*, LU Yi-huai¹, WANG Yu¹, WANG Shi-mei¹, ZHOU Hai-jin¹, ZENG Yi¹, LIU Wen-qing¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2578-05
		Space-borne differential optical absorption spectrometer is a nadir viewing wide field imaging spectrometer, which adopts two-dimensional CCD detector arrays. The pixel response non-uniformity exists in each column of spatial dimension, which will introduce high-frequency instrument-related spectral structures in the measurement data. However, the non-uniformity calibration of space-born imaging spectrometer is difficulty due to two factors: the spectral smile effect and the large field of view. For this reason, a method of non-uniformity calibration is discussed in detail. The result shows that the spectral smile effect and non-uniformity of full FOV image are corrected effectively, and high-frequency instrument-related structures in the measurement data are removed.
		2015 Vol. 35 (09): 2578-2582 [Abstract] ( 455 ) PDF (2658 KB) ( 317 )

	2583	Study on the Relationship between the Depth of Spectral Absorption and the Content of the Mineral Composition of Biotite
		YANG Chang-bao¹, ZHANG Chen-xi^1*, LIU Fang², JIANG Qi-gang¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2583-05
		The mineral composition of rock is one of the main factors affecting the spectral reflectance characteristics, and it’s an important reason for generating various rock characteristic spectra. This study choose the rock samples provided by Jet Propulsion Laboratory (JPL) (including all kinds of mineral percentage of rocks, and spectral reflectances range from 0.35 to 2.50 μm wavelength measured by ASD spectrometer), and the various types of mineral spectral reflectances contained within the rocks are the essential data. Using the spectral linear mixture model of rocks and their minerals, firstly, a simulation study on the mixture of rock and mineral composition is achieved, the experimental results indicate that rock spectral curves using the model which based on the theory of the linear mixture are able to simulate better and preserve the absorption characteristics of various mineral components well. Then, 8 samples which contain biotite mineral are picked from the rock spectra of igneous, biotite contents and the absorption depth characteristics of spectral reflection at 2.332 μm, furthermore, a variety of linear and nonlinear normal statistical models are used to fit the relationship between the depth of absorption spectra and the content of the mineral composition of biotite, finally, a new simulation model is build up with the Growth and the Exponential curve model, and a statistical response relationship between the spectral absorption depth and the rock mineral contents is simulated by using the new model, the fitting results show that the correlation coefficient reaches 0.998 4 and the standard deviation is 0.572, although the standard deviation using Growth and Exponential model is less than the two model combined with the new model fitting the standard deviation, the correlation coefficient of the new model had significantly increased, which suggesting that the new model fitting effect is closer to the measured values of samples, it proves that the simulation results of new model is closer to the measured value.
		2015 Vol. 35 (09): 2583-2587 [Abstract] ( 438 ) PDF (1617 KB) ( 296 )

	2588	Review on Application of Optical Scattering Spectroscopy for Elastic Wave Velocity Study on Materials in Earth’s Interior
		JIANG Jian-jun^1,2, LI He-ping^1*, DAI Li-dong¹, HU Hai-ying¹, WANG Yan^1,2, ZHAO Chao-shuai^1,2
		DOI: 10.3964/j.issn.1000-0593(2015)09-2588-08
		In-situ experimental results on the elastic wave velocity of Earth materials at high pressure and high temperature in combination with data from seismic observation can help to inverse the chemical composition, state and migration of materials in Earth’s interior, providing an important approach to explore information of deep earth. Applying the Brillouin scattering into the Diamond Anvil Cell (DAC) to obtain the in situ elastic wave velocities of minerals, is the important approach to investigate elastic properties of Earth’s Interior. With the development of DAC technology, on the one hand, the high temperature and high pressure experimental environment to simulate different layers of the earth can be achieved; on the other hand, the optical properties of DAC made many kinds of optical analysis and test methods have been widely applied in this research field. In order to gain the elastic wave velocity under high temperature and high pressure, the accurate experimental pressure and heating temperature of the sample in the cavity should be measured and calibrated first, then the scattering signal needs to dealt with, using the Brillouin frequency shift to calculate the velocity in the sample. Combined with the lattice constants obtained from X ray technique, by a solid elastic theory, all the elastic parameters of minerals can be solved. In this paper, firstly, application of methods based on optical spectrum such as Brillouin and Raman scattering in elasticity study on materials in Earth’s interior, and the basic principle and research progress of them in the velocity measurement, pressure and temperature calibration are described in detail. Secondly, principle and scope of application of two common methods of spectral pressure calibration (fluorescence and Raman spectral pressure standard) are analyzed, in addition with introduce of the application of two conventional means of temperature calibration (blackbody radiation and Raman temperature scale) in temperature determination. Lastly, geophysical applications of mineral elasticity are discussed on the basis of the recent research results derive from Brillouin scattering system of wave velocities for major minerals in Earth’s lower mantle (perovskite, ferropericlase, etc. ), and the future research work is inspected.
		2015 Vol. 35 (09): 2588-2595 [Abstract] ( 578 ) PDF (2535 KB) ( 321 )

	2596	Estimation of Winter Wheat Biomass Using Visible Spectral and BP Based Artificial Neural Networks
		CUI Ri-xian¹, LIU Ya-dong¹, FU Jin-dong^2*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2596-06
		The objective of this study was to evaluate the feasibility of using color digital image analysis and back propagation (BP) based artificial neural networks (ANN) method to estimate above ground biomass at the canopy level of winter wheat field. Digital color images of winter wheat canopies grown under six levels of nitrogen treatments were taken with a digital camera for four times during the elongation stage and at the same time wheat plants were sampled to measure above ground biomass. Canopy cover (CC) and 10 color indices were calculated from winter wheat canopy images by using image analysis program (developed in Microsoft Visual Basic). Correlation analysis was carried out to identify the relationship between CC, 10 color indices and winter wheat above ground biomass. Stepwise multiple linear regression and BP based ANN methods were used to establish the models to estimate winter wheat above ground biomass. The results showed that CC, and two color indices had a significant correlation with above ground biomass. CC revealed the highest correlation with winter wheat above ground biomass. Stepwise multiple linear regression model constituting CC and color indices of NDI and b, and BP based ANN model with four variables (CC, g, b and NDI) for input was constructed to estimate winter wheat above ground biomass. The validation results indicate that the model using BP based ANN method has a better performance with higher R² (0.903) and lower RMSE (61.706) and RRMSE (18.876) in comparation with the stepwise regression model.
		2015 Vol. 35 (09): 2596-2601 [Abstract] ( 553 ) PDF (2043 KB) ( 424 )

	2602	Spectral Characteristics of Salinized Soils during Microbial Remediation Processes
		MA Chuang¹, SHEN Guang-rong^1,2*, ZHI Yue-e², WANG Zi-jun¹, ZHU Yun¹, LI Xian-hua³
		DOI: 10.3964/j.issn.1000-0593(2015)09-2602-07
		In this study, the spectral reflectance of saline soils,the associated soil salt content(SSC) and the concentrations of salt ions were measured and analysed by tracing the container microbial remediation experiments for saline soil (main salt is sodium chloride) of Dongying City, Shandong Province. The sensitive spectral reflectance bands of saline soils to SSC, Cl^- and Na⁺ in the process of microbial remediation were analysed. The average dimension reduction of these bands was conducted by using a combination of correlation coefficient and decision coefficient, and by gradually narrowing the sampling interval method. Results showed that the tendency and magnitude of the average spectral reflectance in all bands of saline soils during the total remediation processes were nearly consistent with SSC and with Cl^- coocentration, respectively. The degree of salinity of the soil, including SSC and salt ion concentrations, had a significant positive correlation with the spectral reflectance of all bands, particularly in the near-infrared band. The optimal spectral bands of SSC were 1 370 to 1 445 nm and 1 447 to 1 608 nm, whereas the optimal spectral bands of Cl^- and Na⁺ were 1 336 to 1 461 nm and 1 471 to 1 561 nm, respectively. The relationship model among SSC, soil salt ion concentrations (Cl^- and Na⁺) and soil spectral reflectance of the corresponding optimal spectral band was established. The largest R² of relationship model between SSC and the average reflectance of associated optimal band reached to 0.95, and RMSEC and RMSEP were 1.076 and 0.591, respectively. Significant statistical analysis of salt factors and soil reflectance for different microbial remediation processes indicated that the spectral response characteristics and sensitivity of SSC to soil reflectance, which implied the feasibility of high spectrum test on soil microbial remediation monitoring, also provided the basis for quick nondestructive monitoring soil bioremediation process by soil spectral reflectance.
		2015 Vol. 35 (09): 2602-2608 [Abstract] ( 540 ) PDF (1450 KB) ( 293 )

	2609	Structure and Anti-Tumor Activity of Bovine α-Lactalbumin after Binding Linoleic Acid
		ZHANG Ming¹, FANG Bing³, ZHANG Lu-da², REN Fa-zheng^2*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2609-04
		The structure changes of α-lactalbumin after binding oleic acid and linoleic acid, including hydrophobic amino acids, hydrophobic regions, tertiary structure, secondary structure, was studied by intrinsic fluorescence, ANS-binding intrinsic fluorescence and circular dichroism spectrum, respectively. The anti-tumor activity of the lactalbumin-oleic acid complex and lactalbumin-linoleic acid complex was measured using the methylene blue method. It can be seen from the fluorescence spectra that a significant red-shift from 331.07 to 337.67 nm and 337.60 nm of α-lactalbumin occurred after binding of oleic acid and linoleic acid, respectively. Together with the ANS-binding spectra, which exhibited a blue-shift (from 516.20 to 514.10 nm and 508.50 nm, respectively) with an increased fluorescence intensity, it can be indicated that binding of oleic acid and linoleic acid lead to the exposure of hydrophobic amino acids and hydrophobic regions. Results of circular dichroism spectra indicated the partial loss of the tertiary structure, and an decrease of β-turn and random coil, which turn to the β-sheet structure. Furthermore, the anti-tumor activity of the two complexes was verified on the three types of tumor cells. This study laid a theoretical basis for the development of anti-tumor drugs.
		2015 Vol. 35 (09): 2609-2612 [Abstract] ( 500 ) PDF (1503 KB) ( 316 )

	2613	Biosorption and Biomineralization of Uranium(Ⅵ) from Aqueous Solutions by Landoltia Punctata
		NIE Xiao-qin^{1, 2}, DONG Fa-qin^1*, LIU Ning², ZHANG Dong³, LIU Ming-xue¹, YANG Jie¹, ZHANG Wei¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2613-07
		The biosorption and biomineralization characteristics of uranium by the duckweed Landoltia punctata was investigated in aqueous solutions enriched with 1 to 250 mg·L^-1 of U(Ⅵ) supplied as uranyl nitrate [UO₂(NO₃)₂·6H₂O]. The maximum uranium removal for the plant cultivar occurred at pH 4～5 of solution and their uranium removal efficiencies exceeded 90% after 24 h. In kinetics studies, the dried powder of duckweed can finished nearly 80% adsorption within 5 min, the batch adsorption equilibrium can be reached within 24 h for the living and dried powder of duckweed, Both for the living and dried powder of duckweed, the experimental data were well fitted by the pseudo-second-order rate model with the degree of fitting (r) higher than 0.99. The adsorption isotherms could be better described by the Freundlich model than the Langmuir model. In addition, Fourier transform infrared spectroscopy (FTIR) revealed that the surface of Landoltia punctata possess many active groups such as hydroxyl, carboxyl, phosphate and amide groups, the hydroxyl, amino groups involved in adsorption of U(Ⅵ) by living and dried powder of Landoltia punctata, and the phosphate groups also participated in the adsorption behavior of U(Ⅵ) by the living Landoltia punctata. The living Landoltia punctata reduction part of U(Ⅵ) to U(Ⅳ) was observed by XPS analysis. SEM and energy dispersive X-ray spectroscopy (EDS) of duckweed from 10～200 mg·L^-1 uranium treatments indeed showed root surface of living Landoltia punctata formed a significant portion of U precipitates with nanometer sized schistose structures that consisted primarily U and P, not containing C. Inorganic phosphate was released by the root cells of Landoltia punctata during the experiments providing ligands for formation of insoluble U(Ⅵ) and U(Ⅳ) phosphates. The distinct uranium peaks in the EDS spectra of the cluster on the root surface can be observed after biosorption and the uranium and phosphorus mass ratio of the cluster spot was measured to be 82.5% and 8.76% of the total component weight, respectively, and the atomic percentage of 30.89% and 25.19%, respectively. It is worth noting that the phosphorus mass ratio and the atomic rate of the control group is only 0.24% and 0.11%, respectively. But there was no similar crystals observed on the surface of dried powder of Landoltia punctata after biosorption. The present work suggests that living and dried powder of Landoltia punctata can remove more than 90% U(Ⅵ) from solution simultaneously precipitated together with phosphate by the living Landoltia punctata, and the dried powder of Landoltia punctata adsorption U(Ⅵ) is mainly through the effect of electrostatic attraction, ion exchange and complexation coordination, etc. Here, for the first time, the presence of U immobilization mechanisms within one aquatic plant is reported using Landoltia punctata.
		2015 Vol. 35 (09): 2613-2619 [Abstract] ( 593 ) PDF (2481 KB) ( 379 )

	2620	Failure Prediction of Power-Shift Steering Transmission Based on Oil Spectral Analysis with Wiener Process
		LIU Yong^{1, 2}, MA Biao¹, ZHENG Chang-song^1*, XIE Shang-yu³
		DOI: 10.3964/j.issn.1000-0593(2015)09-2620-05
		The most common methodology used in element concentration measurement and analyzing of wear particles is Atomic emission (AE) spectroscopy. As an indirect measuring method, the oil spectral data is introduced to indicate the performance degradation and the residual life prediction in the reliability evaluation of Power shift steering transmission (PSST). Stochastic methods especially the Wiener process is convenient in solving and analyzing the unitary degradation failure indicated by the oil spectral data. The oil data have been sampled in the real operating condition, and the data set has more than 50 samples taken from PSST. The mean values and time-dependent characteristics of three indicating elements are statistically obtained by the linear regression analysis. The model of the degradation and failure prediction has been proposed based on the Wiener process with the positive drift. For modeling and simulation the software R was used. Therefore, the trend curves of diffusion process with their First Hitting Time have been predicted. Through comparison, the time intervals of condition-based maintenance have been extended as 27 Mh (15.9%). This will save the cost of maintenances by eliminate the preventive maintained cycles. The advantage and novelty of the outcomes presented in the article are that the stochastic process might be applied for predicting the degradation failure occurrence and also for optimizing the maintenance intervals and the cost-benefit. As might be expected, the method can be extended to other cases of wear prediction and evaluation in complex mechanical system.
		2015 Vol. 35 (09): 2620-2624 [Abstract] ( 480 ) PDF (1559 KB) ( 270 )

	2625	The Hydrothermal Synthesis, Structure and Spectroscopy Study on (H₂dap)6H[V₁₂B₁₆O₅₄(OH)₄]·12H₂O(dap=1,2-diaminopropane)
		GUO Zhen-qiang¹, CHEN Yi-ping^{1, 2*}, HUANG Meng-meng¹, ZHOU Meng-qian¹, SUN Yan-qiong¹
		DOI: 10.3964/j.issn.1000-0593(2015)09-2625-04
		A polyoxovanadium borate (H₂dap)₆H[V₁₂B₁₆O₅₄(OH)₄]·12H₂O(dap=1,2-diaminopropane) with novel structure was hydrothermally synthesized and characterized by the single crystal X-ray diffraction. It crystallizes in triclinic system with space group Pīand unit cell parameters a=19.027(4), b=16.142(3) , c=26.679(5) , α=90°, β=101.06(3) °, γ=90°, V=8042(3) ³, Z=4, Dc=1.962 g·cm^-3, μ=1.456 mm^-1, F(000)=4 776, the final R1=0.062 6, wR2=0.192 7, S=1. 003, for 7 635 observed reflectionswith I>2σ(I). It is showed that the compound 1 is composed of V₁₂B₁₆ clusters unit and dap which is as a counter ion, and a two-dimensional layered structure is obtained by the effect of hydrogen bonding between the cluster units and dap，and between the layers via strong hydrogen bonds to form a three-dimensional supramolecular structure. The compound 1 were also characterized by IR, two-dimensional infrared (2D IR) correlation spectroscopy with magnetic and thermal perturbation, UV/Vis DRS spectra. The relationship between the structure and spectroscopy properties was discussed. The IR spectrum showed that the antisymmetric stretching vibration absorption peak ν_as(V—O_μ) and symmetric stretching vibration absorption peaks ν_s(V—O_μ) appeared at 775 and 683 cm^-1 respectively, whereas the vibration absorption peak in ν(B—O) of BO₃ and the vibration absorption peak in ν(B—O) of BO₄ appeared at 1 350 and 1 050 cm^-1 respectively. The response of the stretching vibrations of B—O and V—O was detected in the 2D IR correlation spectra with magentic perturba-tion. In addition，the response of the stretching vibrations of B—OH，B—O and V—O—V was detected in the 2D IR correlation spectra with thermal perturbation.
		2015 Vol. 35 (09): 2625-2628 [Abstract] ( 431 ) PDF (2924 KB) ( 226 )

	2629	Research on Modeling Method for Chlorophyll Content Fine Measurement Based on Neural Network
		ZHOU Chun-yan^{1, 2}, HUA Deng-xin^1*, LE Jing¹, WAN Wen-bo¹, JIANG Peng¹，MAO Jian-dong²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2629-05
		Aiming at SPAD values of living plant leaf chlorophyll content affected easily by the blade thickness, water content, etc, a fine retrieval method of chlorophyll content based on multiple parameters of neural network model is presented. The SPAD values and water index(WI) of leaves were obtained by the leaf transmittance under the irradiation of light central wavelength in 650nm, 940nm, 1450nm respectively. Meanwhile, the corresponding blade thickness is got by micrometer and the chlorophyll content is measured by spectrophotometric method. To modeling samples, the single parameter model between SPAD values and chlorophyll content was built and the nonlinear model between WI, thickness, SPAD values and chlorophyll content was established based on BP neural network. The predicted value of chlorophyll content of test samples were calculated separately by two models, and the correlation and relative errors were analyzed between predicted values and actual values. 340 samples of three different plant leaves were tested by the method described above in experiment. The results showed that compared with single parameter model, the prediction accuracy of three different plant samples were improved in different degrees, the average absolute relative error of chlorophyll content of all pooled samples predicted by BP neural network model reduced from 7.55% to 5.22%. the fitting determination coefficient is increased from 0.83 to 0.93. The feasibility were verified in this paper that the prediction accuracy of living plant chlorophyll content can improved effectively using multiple parameter BP neural network model.
		2015 Vol. 35 (09): 2629-2633 [Abstract] ( 478 ) PDF (2163 KB) ( 428 )

	2634	Study of Rapid Species Identification of Bacteria in Water
		WANG Jiu-yue, ZHAO Nan-jing^*, DUAN Jing-bo, FANG Li, MENG De-shuo, YANG Rui-fang, XIAO Xue, LIU Jian-guo, LIU Wen-qing
		DOI: 10.3964/j.issn.1000-0593(2015)09-2634-05
		Multi-wavelength ultraviolet visible (UV-Vis) transmission spectra of bacteria combined the forward scattering and absorption properties of microbes, contains substantial information on size, shape, and the other chemical, physiological character of bacterial cells, has the bacterial species specificity, which can be applied to rapid species identification of bacterial microbes. Four different kinds of bacteria including Escherichia coli, Staphylococcus aureus, Salmonella typhimurium and Klebsiella pneumonia which were commonly existed in water were researched in this paper. Their multi-wavelength UV-Vis transmission spectra were measured and analyzed. The rapid identification method and model of bacteria were built which were based on support vector machine (SVM) and multi-wavelength UV-Vis transmission spectra of the bacteria. Using the internal cross validation based on grid search method of the training set for obtaining the best penalty factor C and the kernel parameter g, which the model needed. Established the bacteria fast identification model according to the optimal parameters and one-against-one classification method included in LibSVM. Using different experimental bacteria strains of transmission spectra as a test set of classification accuracy verification of the model, the analysis results showed that the bacterial rapid identification model built in this paper can identification the four kinds bacterial which chosen in this paper as the accuracy was 100%, and the model also can identified different subspecies of E. coli test set as the accuracy was 100%, proved the model had a good stability in identification bacterial species. In this paper, the research results of this study not only can provide a method for rapid identification and early warning of bacterial microbial in drinking water sources, but also can be used as the microbes identified in biomedical a simple, rapid and accurate means.
		2015 Vol. 35 (09): 2634-2638 [Abstract] ( 486 ) PDF (1449 KB) ( 349 )

	2639	Identification of Pummelo Cultivars Based on Hyperspectral Imaging Technology
		LI Xun-lan^{1, 2}, YI Shi-lai^2,3, HE Shao-lan^2,3, Lü Qiang^2,3, XIE Rang-jin^2,3, ZHENG Yong-qiang^2,3, DENG Lie^2,3*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2639-05
		Existing methods for the identification of pummelo cultivars are usually time-consuming and costly, and are therefore inconvenient to be used in cases that a rapid identification is needed. This research was aimed at identifying different pummelo cultivars by hyperspectral imaging technology which can achieve a rapid and highly sensitive measurement. A total of 240 leaf samples, 60 for each of the four cultivars were investigated. Samples were divided into two groups such as calibration set (48 samples of each cultivar) and validation set (12 samples of each cultivar) by a Kennard-Stone-based algorithm. Hyperspectral images of both adaxial and abaxial surfaces of each leaf were obtained, and were segmented into a region of interest (ROI) using a simple threshold. Spectra of leaf samples were extracted from ROI. To remove the absolute noises of the spectra, only the date of spectral range 400～1 000 nm was used for analysis. Multiplicative scatter correction (MSC) and standard normal variable (SNV) were utilized for data preprocessing. Principal component analysis (PCA) was used to extract the best principal components, and successive projections algorithm (SPA) was used to extract the effective wavelengths. Least squares support vector machine (LS-SVM) was used to obtain the discrimination model of the four different pummelo cultivars. To find out the optimal values of σ² and γ which were important parameters in LS-SVM modeling, Grid-search technique and Cross-Validation were applied. The first 10 and 11 principal components were extracted by PCA for the hyperspectral data of adaxial surface and abaxial surface, respectively. There were 31 and 21 effective wavelengths selected by SPA based on the hyperspectral data of adaxial surface and abaxial surface, respectively. The best principal components and the effective wavelengths were used as inputs of LS-SVM models, and then the PCA-LS-SVM model and the SPA-LS-SVM model were built. The results showed that 99.46% and 98.44% of identification accuracy was achieved in the calibration set for the PCA-LS-SVM model and the SPA-LS-SVM model, respectively, and a 95.83% of identification accuracy was achieved in the validation set for both the PCA-LS-SVM and the SPA-LS-SVM models, which were built based on the hyperspectral data of adaxial surface. Comparatively, the results of the PCA-LS-SVM and the SPA-LS-SVM models built based on the hyperspectral data of abaxial surface both achieved identification accuracies of 100% for both calibration set and validation set. The overall results demonstrated that use of hyperspectral data of adaxial and abaxial leaf surfaces coupled with the use of PCA-LS-SVM and the SPA-LS-SVM could achieve an accurate identification of pummelo cultivars. It was feasible to use hyperspectral imaging technology to identify different pummelo cultivars, and hyperspectral imaging technology provided an alternate way of rapid identification of pummelo cultivars. Moreover, the results in this paper demonstrated that the data from the abaxial surface of leaf was more sensitive in identifying pummelo cultivars. This study provided a new method for to the fast discrimination of pummelo cultivars.
		2015 Vol. 35 (09): 2639-2643 [Abstract] ( 518 ) PDF (1742 KB) ( 491 )

	2644	Estimation of Fraction of Absorbed Photosynthetically Active Radiation for Winter Wheat Based on Hyperspectral Characteristic Parameters
		ZHANG Chao, CAI Huan-jie^*, LI Zhi-jun
		DOI: 10.3964/j.issn.1000-0593(2015)09-2644-06
		Estimating fraction of absorbed photosynthetically active radiation (FPAR) precisely has great importance for detecting vegetation water content, energy and carbon cycle balance. Based on this, ASD FieldSpec 3 and SunScan canopy analyzer were applied to measure the canopy spectral reflectance and photosynthetically active radiation over whole growth stage of winter wheat. Canopy reflectance spectral data was used to build up 24 hyperspectral characteristic parameters and the correlation between FPAR and different spectral characteristic parameters were analyzed to establish the estimation model of FPAR for winter wheat. The results indicated that there were extremely significant correlations (p＜0.01) between FPAR and hyperspectral characteristic parameters except the slope of blue edge (Db). The correlation coefficient between FPAR and the ratio of red edge area to blue edge area (VI₄) was the highest, reaching at 0.836. Seven spectral parameters with higher correlation coefficient were selected to establish optimal linear and nonlinear estimation models of FPAR, and the best estimating models of FPAR were obtained by accuracy analysis. For the linear model, the inversion model between green edge and FPAR was the best, with R², RMSE and RRMSE of predicted model reaching 0.679, 0.111 and 20.82% respectively. For the nonlinear model, the inversion model between VI₂ (normalized ratio of green peak to red valley of reflectivity) and FPAR was the best, with R², RMSE and RRMSE of predicted model reaching 0.724, 0.088 and 21.84% for. In order to further improve the precision of the model, the multiple linear regression and BP neural network methods were used to establish models with multiple high spectral parameters BP neural network model (R²=0.906, RMSE=0.08, RRMSE=16.57%) could significantly improve the inversion precision compared with the single variable model. The results show that using hyperspectral characteristic parameters to estimate FPAR of winter wheat is feasible. It provides a new method and theoretical basis for monitoring the dynamic change of FPAR in real time, effectively and accurately during the growth stage of winter wheat.
		2015 Vol. 35 (09): 2644-2649 [Abstract] ( 542 ) PDF (1529 KB) ( 304 )

	2650	A Method to Estimate Metal Abundance from Stellar Spectra Using Ca Line Index
		PAN Jing-chang¹, LUO A-li^{1, 2}, LI Xiang-ru³, WEI Peng²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2650-04
		This paper presents a method to estimate stellar metallicity based on BP neural network and Ca line index. This method trains a BP ANN model from SDSS/SEGUE stellar spectra and parameters provided by SSPP. The values of Teff and the line index of Ca lines are the input of network while the [Fe/H] values are the oputput of the network. A set of samples are resampled from the set of all and then a network model Is trained. The network can be used to predict the stellar metallicity from low-resolution spsectra. The experiment shows that the proposed method can accurately and effectively measure the [Fe/H] from the stellar spectra.
		2015 Vol. 35 (09): 2650-2653 [Abstract] ( 475 ) PDF (2210 KB) ( 286 )

	2654	Hadamard Transform NIR Spectrometer for the Biological Processes
		LIU Peng, LI Kai, ZENG Li-bo^, WU Qiong-shui^
		DOI: 10.3964/j.issn.1000-0593(2015)09-2654-06
		Monitoring the consumption of nutrients of biological process helps control the growth environment of the microbes. It ensures the microbes are always in the best growing conditions, so as to maximize the yield of the target product. To monitor the content of glycerol, methanol and glucose in yeast culture medium, a new NIR spectrometer was developed which is based on Hadamard Transform(HT)technique. It uses the Near IR probe, which was designed all by ourselves, to collect the spectral signals, and uses the Digital Micro-mirror Devices(DMD)to complete the coding and modulation of Hadamard template. With self-developed software, aiming at spectral acquisition and spectral processing, the spectrometer has realized the real-time monitoring. The designs of optical path, Near IR probe, hardware circuit and software modules are given. Through lots of experiments, it turns out that the value of stray light is 0.875% and the volatility is ±4.28% in this spectrometer. The spectrometer shows high precision in a series of tests which means it totally meets the requirements of monitoring the biological processes.
		2015 Vol. 35 (09): 2654-2659 [Abstract] ( 465 ) PDF (3352 KB) ( 336 )

	2660	A Surface Plasmon Micro-Ring Sensor Suitable for Humidity Sensing
		LI Zhi-quan¹, AN Dong-yang¹, ZHANG Xin¹, ZHAO Ling-ling¹, SHA Xiao-peng¹, GUO Shi-liang¹, LI Wen-chao²
		DOI: 10.3964/j.issn.1000-0593(2015)09-2660-05
		Temperature is a very important parameter in scientific research, production and life. Almost all the properties of materials are related to temperature. The precise measurement of the temperature is a very important task, so the temperature sensor is widely used as a core part in the temperature measuring instrument. A novel surface plasmon micro-ring sensor suitable for humidity sensing is presented in this paper. The sensor uses a multi-layered surface plasmon waveguide structure and choosing Polyimide (Polyimide, PI) as the moisture material. We get the transfer function of surface plasmon micro-ring sensor by using transfer matrix method. Refractive indexes of Polyimide and the multilayer waveguide structure change as environment relative humidity changes, thus leading to an obvious peak drift of output spectrum. The paper mainly discusses the influence of the changes of the refractive index of humidity-sensing parts on the output spectrum, and the transmission characteristics of multilayer waveguide structure. Through the finite element method and the theoretical simulation of Matlab，We can draw：When the length between the two coupling points of the U-shaped waveguide is an integer multiple of circumference of the micro-ring, an obvious drift in the horizontal direction appears, the free spectral range (FSR) doubled and the sensitivity is 0.000 5 μm/%RH; When the external environment relative humidity RH changes from 10% to 100% RH, scatter is change between including (including 0.005 m to 0.005 m, compared to other humidity sensor, the Sensitivity of sensor improves 10～50 times and the transmission is very stable. Results show that the design of surface plasma micro ring sensors has better sensitivity, stable performance and can be used in the humidity measurement, achieving a high sensitivity in the sense of humidity when the wide range of filter frequency selection is taken into account, and providing a theoretical basis for the preparation of micro-optics.
		2015 Vol. 35 (09): 2660-2664 [Abstract] ( 493 ) PDF (3035 KB) ( 398 )

	2665	VMTBB-Based Spectral Radiometric Calibration of NIR Fiber Coupled Spectrometer
		ZHENG Feng¹, LIU Li-ying¹, LIU Xiao-xi², LI Ye¹, SHI Xiao-guang¹, ZHANG Guo-yu¹, HUAN Ke-wei^1*
		DOI: 10.3964/j.issn.1000-0593(2015)09-2665-07
		The medium temperature black body (MTBB) is conventional high precision equipment used as spectral radiometric scale in infrared spectral region. However, in near-infrared (NIR) spectral region, there are few papers about spectral radiometric calibration by using MTBB, that is because NIR spectral region is the borderland of its effective spectral region. The main research of this paper is spectral radiometric calibration method by using MTBB in NIR spectral region. Accordingly, this paper is devoted mostly to a discussion of how the calibration precision could be affected by selecting different structural parameters of calibration model. The purpose of this paper is to present the results of research and provide technical reference for improving the traceability in NIR spectral radiometric calibration. In this paper, a NIR fiber coupled spectrometer, whose wavelength range covers from 950 to 1 700 nm, has been calibrated by a MTBB with adjustable temperature range from 50 to 1 050 ℃. Concentrating on calibration process, two key points have been discussed. For one thing, the geometric factors of radiation transfer model of the calibration systems have been compared between traditional structure and fiber direct-coupled structure. Because the fiber direct-coupled model is simple and effective, it has been selected instead of traditional model based on the radiation transfer between two coaxial discs. So, it is an advantaged radiation transfer model for radiometric calibration of fiber coupled spectrometer. For another thing, the relation between calibration accuracy and structural parameters of calibration model has been analyzed intensively. The root cause is scale feature of attribute of calibration data itself, which is the nonlinear structure in scales of spectral data. So, the high precision calibration needs nonlinear calibration model, and the uniform sampling for scale feature is also very important. Selecting sample is an inevitable problem when the nonlinear model is explained by small sample dataset. As the analytic results, there are obviously influences for the calibration precision among different strategies of selecting model’s structural parameters. The calibration precision, which is mathematical described by standard deviation of spectral data for calibration, could be from ±0.1% to ±1%.
		2015 Vol. 35 (09): 2665-2671 [Abstract] ( 524 ) PDF (2946 KB) ( 323 )

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