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PARAFAC2—Part I. A direct fitting algorithm for the PARAFAC2 model

栏(排版) 一般化 基质(化学分析) 算法 数据矩阵 数据集 集合(抽象数据类型) 主成分分析 数学 计算机科学 统计 系统发育树 程序设计语言 基因 复合材料 连接(主束) 几何学 材料科学 化学 生物化学 克莱德 数学分析
作者
Henk A. L. Kiers,Jos M. F. ten Berge,Rasmus Bro
出处
期刊:Journal of Chemometrics [Wiley]
卷期号:13 (3-4): 275-294 被引量:388
标识
DOI:10.1002/(sici)1099-128x(199905/08)13:3/4<275::aid-cem543>3.0.co;2-b
摘要

PARAFAC is a generalization of principal component analysis (PCA) to the situation where a set of data matrices is to be analysed. If each data matrix has the same row and column units, the resulting data are three-way data and can be modelled by the PARAFAC1 model. If each data matrix has the same column units but different (numbers of) row units, the PARAFAC2 model can be used. Like the PARAFAC1 model, the PARAFAC2 model gives unique solutions under certain mild assumptions, whereas it is less severely constrained than PARAFAC1. It may therefore also be used for regular three-way data in situations where the PARAFAC1 model is too restricted. Usually the PARAFAC2 model is fitted to a set of matrices with cross-products between the column units. However, this model-fitting procedure is computationally complex and inefficient. In the present paper a procedure for fitting the PARAFAC2 model directly to the set of data matrices is proposed. It is shown that this algorithm is more efficient than the indirect fitting algorithm. Moreover, it is more easily adjusted so as to allow for constraints on the parameter matrices, to handle missing data, as well as to handle generalizations to sets of three- and higher-way data. Furthermore, with the direct fitting approach we also gain information on the row units, in the form of ‘factor scores’. As will be shown, this elaboration of the model in no way limits the feasibility of the method. Even though full information on the row units becomes available, the algorithm is based on the usually much smaller cross-product matrices only. Copyright © 1999 John Wiley & Sons, Ltd.

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