化学计量学课件.pptVIP

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学习汇报 任海霞 2012/3/3 Resolution of Rotational Ambiguity for Three-Component Systems Abstract: Soft modeling of multivariate data is a powerful method for the analysis of processes that cannot be described quantitatively by a chemical model. Soft modeling usually does not result in unique solutions. Thus, the determination of the range of feasible solutions is important. For two-component systems the determination of that range is well-understood; for three-component systems the task is remarkably more complex. We present a novel method that can be applied to any multivariate data set, irrespective of overlap or realistic noise level. 1.Rotation ambiguities There are three types of ambiguities in MCR methods, permutation, intensity and rotation ambiguities. (1)Permutation ambiguities refer to the exchangeable order of the components in the rows and columns of the factor matrices resolved by the bilinear model. (2)Intensity ambiguities refer to scale indeterminacy of the matrix factorization described by the bilinear model. (3) Rotation ambiguities are the more important and more difficult source of ambiguities in MCR methods and they are the main reason for non-unique solutions. Rotation ambiguities are found in all mixture analysis problems. The soft-modeling analysis or soft modeling of multivariate data has been a core area of research in chemometrics for many years. Its principles are astonishingly simple: the analysis is based on the decomposition of a matrix of data into the product of two smaller matrices which are interpretable in chemical terms. Generally, one resulting matrix is related to the concentrations of the species involved in the process and the other matrix contains their response vectors. For instance: D=CA (multivariate spectroscopic data) There must be a solution where the product C

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