Setting local rank constraints by orthogonal projections for image resolution analysis: Application to the determination of a low dose pharmaceutical compound

Raman chemical imaging provides chemical and spatial information about pharmaceutical drug product. By using resolution methods on acquired spectra, the objective is to calculate pure spectra and distribution maps of image compounds. With multivariate curve resolution-alternating least squares, constraints are used to improve the performance of the resolution and to decrease the ambiguity linked to the final solution. Non negativity and spatial local rank constraints have been identified as the most powerful constraints to be used.     

Definition and detection of data-based uniqueness in evaluating bilinear (two-way) chemical measurements

Multivariate curve resolution methods, frequently used in analyzing bilinear data sets, result in ambiguous decomposition in general. Implementing the adequate constraints may lead to reduce the so-called rotational ambiguity drastically, and in the most favorable cases to the unique solution. However, in some special cases, non-negativity constraint as minimal information of the system is a sufficient condition to resolve profiles uniquely. Although, several studies on exploring the uniqueness of the bilinear non-negatively constrained multivariate curve resolution methods have been made in the literature, it has still remained a mysterious question. In 1995, Manne published his profile-based theorems giving the necessary and sufficient conditions of the unique resolution. In this study, a new term, i.e., data-based uniqueness is defined and investigated in details, and a general procedure is suggested for detection of uniquely recovered profile(s) on the basis of data set structure in the abstract space. Close inspection of Borgen plots of these data sets leads to realize the comprehensive information of local rank, and these argumentations furnish a basis for data-based uniqueness theorem. The reported phenomenon and its exploration is a new stage (it can be said fundament) in understanding and describing the bilinear (matrix-type) chemical data in general.     

Thermally induced solid-state transformation of cimetidine. A multi-spectroscopic/chemometrics determination of the kinetics of the process and structural elucidation of one of the products as a stable N3-enamino tautomer

Exposure of cimetidine (CIM) to dry heat (160–180 °C) afforded, upon cooling, a glassy solid containing new and hitherto unknown products. The kinetics of this process was studied by a second order chemometrics-assisted multi-spectroscopic approach. Proton and carbon-13 nuclear magnetic resonance (NMR), as well as ultraviolet and infrared spectroscopic data were jointly used, whereas multivariate curve resolution with alternating least squares (MCR-ALS) was employed as the chemometrics method to extract process information. It was established that drug degradation follows a first order kinetics.     

〈I〉型三角剖分下非张量积连续小波基的构造

多维非张量积小波是近年小波研究领域中的热点问题之一 ,它们与多维张量积小波相比具有更多的优势 .关于高维张量积、非张量积小波 ,目前已有一些很好的工作 (见文[2 ] [3 ] [4 ] ) ,但关于样条小波 ,还有许多问题有待于研究 .本文针对〈I〉型三角剖分下的二维线性元空间 ,讨论其具有紧支集和对称性的半正交样条小波基 .给定 x1 x2 平面上的〈I〉型三角剖分 (图 1 ( a)所示 ) ,记 j=( j1 ,j2 ) ,| j| =j1 + j2 ,πm= { 0≤ |j|≤ mCj1j2 xj11 xj22 ,Cj1,j2 是任意实数 }为次数不超过 m的代数多项式全体 .引入剖分尺度为 1的线性元空间 V0…     

Ⅱ型三角剖分上二次双周期样条

本文用B-网方法确定了△_(nm)~((2))剖分上二次双周期样条函数空间的维数,给出了插值条件的几种提法,证明了解的存在唯一性.     

Multilevel preconditioners for a quadrature Galerkin solution of a biharmonic problem

Efficient multilevel preconditioners are developed and analyzed for the quadrature finite element Galerkin approximation of the biharmonic Dirichlet problem. The quadrature scheme is formulated using the Bogner–Fox–Schmit rectangular element and the product two‐point Gaussian quadrature. The proposed additive and multiplicative preconditioners are uniformly spectrally equivalent to the operator of the quadrature scheme. The preconditioners are implemented by optimal algorithms, and they are used to accelerate convergence of the preconditioned conjugate gradient method. Numerical results are presented demonstrating efficiency of the preconditioners. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2006     

8 mm回旋行波管和返波管的三折螺旋波纹波导色散分析

 三折螺旋波纹波导使TE11模和TE21模相互耦合，其色散曲线能够在宽频带内与电子回旋共振，因此需要对色散方程进行研究。提出了适合工程实用的行波模式和返波模式的色散方程，并对方程中的耦合系数进行了简化，误差在1%左右。利用CST软件的VBA语言对螺旋波纹波导进行建模和计算，根据模拟得到的传输特性曲线的特点，提出一种模拟方法，将模拟与理论计算得到的色散曲线作对比，误差在5%左右。     

Stability of steady nonisothermal flow in a vertical layer with permeable boundaries in the microconvection model

The problem of the stability of steady convective viscous incompressible fluid flow in a vertical layer with boundaries at different temperatures is considered in the presence of transverse blowing through the layer. The complete spectral problem is solved for a silicon melt. The neutral curve is constructed and the critical Grashof number is found. The numerical calculations show that the presence of transverse blowing significantly affects the flow stability. As compared with the Oberbeck-Boussinesq model, in the microconvection model the instability develops at lower wavenumbers.