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Mathieu Boiret Anna de Juan Nathalie Gorretta Yves-Michel Ginot Jean-Michel Roger 《Analytica chimica acta》2015
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
3.
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. 相似文献
4.
Natalia L. Calvo Sebastian O. SimonettiRubén M. Maggio Teodoro S. Kaufman 《Analytica chimica acta》2015
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
5.
We give a sheaf theoretic interpretation of Potts models with external magnetic field, in terms of constructible sheaves and their Euler characteristics. We show that the polynomial countability question for the hypersurfaces defined by the vanishing of the partition function is affected by changes in the magnetic field: elementary examples suffice to see non-polynomially countable cases that become polynomially countable after a perturbation of the magnetic field. The same recursive formula for the Grothendieck classes, under edge-doubling operations, holds as in the case without magnetic field, but the closed formulae for specific examples like banana graphs differ in the presence of magnetic field. We give examples of computation of the Euler characteristic with compact support, for the set of real zeros, and find a similar exponential growth with the size of the graph. This can be viewed as a measure of topological and algorithmic complexity. We also consider the computational complexity question for evaluations of the polynomial, and show both tractable and NP-hard examples, using dynamic programming. 相似文献
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V. B. Bekezhanova 《Fluid Dynamics》2006,41(3):343-350
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. 相似文献
8.
We introduce the notion of an invariant of characteristics for a system of first-order partial differential equations. We prove that the existence of invariants is connected with passiveness of some systems. We describe a few methods for construction of new invariants from those already known. We give a scheme for application of the invariants to reduction and integration of systems of partial differential equations. As an application we consider the equation of gas dynamics. 相似文献
9.
本文考察了包括平面上的各种广义 Cantor集 ,Sierpinski集和包括某些连续不可微曲线在内的广义 Sierpinski集 .由相似变换 ,导出了它们的级数表达式 ,并利用它和字符串空间的对应关系 ,计算出它们的Hausdorff维数 相似文献
10.
Resistivity-temperature characteristics of sol gel YBa2Cu3Oy samples synthesized in flowing oxygen atmosphere
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The relationship of resistivity versus synthesizing temperature of sol gel YBa_2Cu_3O_y samples was studied when prepared under flowing oxygen conditions. A set of high-temperature ρ-T curves was obtained for the whole process. After the sample finished the test measuring, its resistivity was ρ_{300}=9.83×10^{-3 }Ω·cm at room temperature. The ρ-T curve also showed that the orthorhombic-tetragonal phase transformation of sol-gel YBa_2Cu_3O_y sample occurred at 581℃ for the sample in the rising temperature process, but at 613℃ in the cooling process, lower than that of the samples made by using the conventional powder metallurgy methods. 相似文献