稀疏降噪自编码结合高斯过程的近红外光谱药品鉴别方法

提出一种稀疏降噪自编码结合高斯过程的近红外光谱药品鉴别方法。首先对近红外光谱数据进行小波变换以消除基线漂移,然后用稀疏降噪自编码(SDAE)网络提取光谱特征并降维表示,最后采用高斯过程(GP)进行二分类,其中GP选用光谱混合(SM)核函数作为协方差函数,记此分类网络为wSDAG_SM。自编码网络具有很强的模型表示能力,高斯过程分类器在处理小样本数据时具有优势。wSDAG_SM网络通过稀疏降噪自编码学习得到维数更低但更有价值的特征来表示输入数据,同时将具有很好表达力的光谱混合核作为高斯过程的协方差函数,有利于更准确的光谱数据分类。以琥乙红霉素及其他药品的近红外光谱为实验数据,将该方法与经过墨西哥帽小波变换的BP神经网络(wBP)、支持向量机(wSVM), SDAE结合Logistic二分类(wSDAL)、SDAE结合采用平方指数(SE)协方差核的GP二分类(wSDAG_SE),以及未采用小波变换的SDAG_SM网络等方法进行对比。实验结果表明,对光谱数据进行墨西哥帽小波变换预处理能有效提升SDAG_SM网络的分类准确率和稳定性。wSDAG_SM方法无论从分类准确率还是分类结果稳定性方面,都优于其他分类器。     

利用挥发物红外光谱鉴别牛肉变质状态

牛肉在运输过程中极易受到微生物的感染而变质,对牛肉变质的监测十分重要。我们利用长光程FTIR光谱检测牛肉变质时产生的挥发性物质。证明了牛肉在变质过程中产生的主要挥发性物质是氨气和二氧化碳。并定量分析牛肉变质产生的氨气和二氧化碳的变化规律,以判断牛肉的状态。采用主成分分析法(PCA)实现对挥发性物质的红外光谱分类,进而可以准确的区分新鲜和变质的牛肉。我们采用化学计量学方法软独立建模聚类分析法(SIMCA)和偏最小二乘判别分析(PLS-DA)对特征波段内的光谱进行分类,两种方法具有很好的判断率。结果表明长光程FTIR结合化学计量学方法能够区分新鲜和变质的牛肉。     

Travelling wave solutions for a class of generalized KdV equation

In this work, the K^∗(l,p) equation is investigated. The sine-cosine method, the tanh method and the extended tanh method are efficiently used for analytic study of this equation. New solitary patterns solutions and compactons solutions are formally derived. The proposed schemes are reliable and manageable.     

Computing ITG turbulence with a full-f semi-Lagrangian code

This paper addresses non-linear global gyrokinetic simulations of ion temperature gradient (ITG) driven turbulence with the Gysela code. The particularity of Gysela code is to use a semi-Lagrangian (SL) scheme for the full distribution function. The 4D non-linear drift-kinetic version of the code already shows the interest in such a SL method which exhibits good properties of energy conservation. The code has been upgrated to run 5D toroidal simulations. Linear benchmarks and non-linear results are presented.     

A sequential equality constrained quadratic programming algorithm for inequality constrained optimization

In this paper, the feasible type SQP method is improved. A new SQP algorithm is presented to solve the nonlinear inequality constrained optimization. As compared with the existing SQP methods, per single iteration, in order to obtain the search direction, it is only necessary to solve equality constrained quadratic programming subproblems and systems of linear equations. Under some suitable conditions, the global and superlinear convergence can be induced.     

卤代水杨醛缩L-酪氨酸希夫碱铜(Ⅱ)配合物的合成、晶体结构及其性能研究

合成了配体3,5-二溴水杨醛缩-L-酪氨酸希夫碱(HL)和3,5-二氯水杨醛缩-L-酪氨酸希夫碱(HL′)及其铜(Ⅱ)配合物[Cu2L2(DMF)2(1)和CuL′(DMF)(2)],其结构经UV, IR,元素分析和X-射线单晶衍射表征.1 属三斜晶系,P1空间群,晶胞参数为: a=11.432(19)(A), b=11.840(2)(A), c＝15.984(2) (A), α=88.998(3)°, β=83.562(2)°, γ=73.210(2)°, V=2 057.9(6)(A)3, Z=4, Mr=1 155.6, F(000)=1 140, R1=0.049 9, wR2＝0.128 1. 2属正交晶系,P212121空间群,晶胞参数为:a=5.865(16) (A), b=13.220(2)(A), c＝26.850(3)(A), α=90.00°, β=90.00°, γ=90.000°, V=2 081.7(7)(A)3, Dc=1.375 mg·m-3, Z=4, Mr=488.79, F(000)=996, R1=0.060 6, wR2＝0.073 4.研究了1和2的光谱性质,抗菌活性和电化学性质.抗菌实验结果表明,1和2具有较强的抗菌活性.     

Bifurcation analysis in an SIR epidemic model with birth pulse and pulse vaccination

The dynamical behavior of an SIR epidemic model with birth pulse and pulse vaccination is discussed by means of both theoretical and numerical ways. This paper investigates the existence and stability of the infection-free periodic solution and the epidemic periodic solution. By using the impulsive effects, a Poincaré map is obtained. The Poincaré map, center manifold theorem, and bifurcation theorem are used to discuss flip bifurcation and bifurcation of the epidemic periodic solution. Moreover, the numerical results show that the epidemic periodic solution (period-one) bifurcates from the infection-free periodic solution through a supercritical bifurcation, the period-two solution bifurcates from the epidemic periodic solution through flip bifurcation, and the chaotic solution generated via a cascade of period-doubling bifurcations, which are in good agreement with the theoretical analysis.     

Synthesis and characterisation of cyclo-boratetrasiloxane, (RBO)(Me2SiO)3 (R=nBu,Ar), derivatives

Low temperature reactions of dilute solutions of 1,5-dichloro-1,1,3,3,5,5-hexamethyltrisiloxane with boronic acids {RB(OH)₂; R=ⁿBu, C₆H₄Me-2, C₆H₄Me-3, C₆H₄Me-4, C₆H₄OMe-3, C₆H₄OMe-4, C₆H₄Br-2, C₆H₄Br-3, C₆H₄Br-4} in the presence of a twofold excess of Et₃N afforded the 8-membered ring products, cyclo-boratetrasiloxanes, (RBO)(Me₂SiO)₃, in moderate yields. New compounds were colourless oils and were characterised by elemental analysis, NMR (¹H, ¹¹B, ¹³C, ²⁹Si), IR and MS. The cyclo-boratetrasiloxanes are weakly Lewis acidic, with acceptor number (AN) values of ∼30, but do not form adducts with amines.     

Electromechanical and electro-optic properties of xBiScO3–yBiGaO3–(1−x−y)PbTiO3 single crystals

Single crystals in the xBiScO₃–yBiGaO₃–(1−x−y)PbTiO₃ (BS–BG–PT) system were grown by the high temperature solution method using Pb₃O₄ and Bi₂O₃ as the flux. The dielectric permittivity (ε_r) at room temperature for unpoled tetragonal crystals was determined to be 500–600 with dielectric loss tangents less than 0.3%. The Curie temperature was found to be around ∼420–450°C, with a dielectric maximum, exhibiting relaxor behavior. The longitudinal piezoelectric coefficient (d₃₃) was found to be ∼300 pC/N for 〈0 0 1〉 oriented tetragonal crystals with electromechanical coupling factor (k₃₃) of 75%, with a shear mode, d₁₅∼290 pC/N and k₁₅∼45%, lateral mode, d₃₁∼−55 pC/N and k₃₁∼−37%. The remnant polarization (P_r) was 46 μC/cm² with a coercive field (E_c) of 43 kV/cm at 1 Hz and DC field of 60 kV/cm. The linear electro-optic (E-O) coefficients of poled crystals determined using an automated scanning Mach–Zehnder interferometer method at room temperature and wavelength of 632.8 nm were r₃₃=36 and r₁₃=4 pm/V, respectively.     

Preparation of CuIn(S,Se)2 thin films by thermal crystallization in sulfur and selenium atmosphere

Thin films of CuIn(S,Se)₂ were prepared by thermal crystallization process for photovoltaic device applications and their properties were investigated. From EPMA analysis, S/(S+Se) atomic ratio in the thin films was changed from 0.18 to 1.0 with increasing the S/(S+Se) vapor ratio in the quartz ampoule. X-ray diffraction studies revealed that the thin films had a chalcopyrite CuIn(S,Se)₂ structure and the preferred orientation to the 112 plane. The SEM images showed that the grain sizes in CuIn(S,Se)₂ thin films decreased with the increase in the S/(S+Se) atomic ratio.