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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.  相似文献   
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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.  相似文献   
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This paper is dedicated to studying the following Schrödinger–Poisson system Δ u + V ( x ) u K ( x ) ϕ | u | 3 u = a ( x ) f ( u ) , x 3 , Δ ϕ = K ( x ) | u | 5 , x 3 . Under some different assumptions on functions V(x), K(x), a(x) and f(u), by using the variational approach, we establish the existence of positive ground state solutions.  相似文献   
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对石英音叉增强型光声光谱(QEPAS)系统中常用的石英音叉进行了有限元模态计算,获得石英音叉前6阶振型与模态频率,认知了第4阶对称摆动振型为有效振动,利用单因素法分析了石英音叉的音臂长度l1、音臂宽度w1、音臂厚度t、音臂切角θ、音臂圆孔直径d及音臂圆孔高度h对低阶有效共振频率(Fre)的影响,敏感度依次为: l1> w1>d>θ>t>h,考虑实际设计情形,筛选出了l1w1dh四个石英音叉设计变量,采用Box-Behnken实验设计方案与RSM(response surface methodology)方法,以Fre为函数目标,建立l1,w1,dh的二次回归响应面模型,得到了参数之间的交互作用,利用Design-Expert软件对响应面模型进行设计参数反求,结果表明,在15 000 Hz≤Fre≤25 000 Hz计算区域内误差较小,基本满足QEPAS系统的计算需求,所提出的研究与设计方法具有一定通用性,可为QEPAS系统中石英音叉结构参数设计提供参考。  相似文献   
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In this paper we study constant mean curvature compact surfaces with two Jordan curves in parallel planes as boundary and we investigate the point at which the surface inherits the symmetries of its boundary.  相似文献   
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The method of equivalent variational methods, originally due to Carathéodory for free problems in the calculus of variations is extended to investigate feedback Nash equilibria for a class of n-person differential games. Both the finite-horizon and infinite-horizon cases are considered. Examples are given to illustrate the presented results.  相似文献   
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Time‐dependent differential equations can be solved using the concept of method of lines (MOL) together with the boundary element (BE) representation for the spatial linear part of the equation. The BE method alleviates the need for spatial discretization and casts the problem in an integral format. Hence errors associated with the numerical approximation of the spatial derivatives are totally eliminated. An element level local cubic approximation is used for the variable at each time step to facilitate the time marching and the nonlinear terms are represented in a semi‐implicit manner by a local linearization at each time step. The accuracy of the method has been illustrated on a number of test problems of engineering significance. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2006  相似文献   
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A simple scheme is developed for treatment of vertical bed topography in shallow water flows. The effect of the vertical step on flows is modelled with the shallow water equations including local energy loss terms. The bed elevation is denoted with zb for the left and zb+ for the right values at each grid point, hence exactly representing a discontinuity in the bed topography. The surface gradient method (SGM) is generalized to reconstruct water depths at cell interfaces involving a vertical step so that the fluxes at the cell interfaces can accurately be calculated with a Riemann solver. The scheme is verified by predicting a surge crossing a step, a tidal flow over a step and dam‐break flows on wet/dry beds. The results have shown good agreements compared with analytical solutions and available experimental data. The scheme is efficient, robust, and may be used for practical flow calculations. Copyright © 2002 John Wiley & Sons, Ltd.  相似文献   
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