Maximum likelihood principal component analysis

Abstract

The theoretical principles and practical implementation of a new method for multivariate data analysis, maximum likelihood principal component analysis (MLPCA), are described. MLCPA is an analog to principal component analysis (PCA) that incorporates information about measurement errors to develop PCA models that are optimal in a maximum likelihood sense. The theoretical foundations of MLPCA are initially established using a regression model and extended to the framework of PCA and singular value decomposition (SVD). An efficient and reliable algorithm based on an alternating regression method is described. Generalization of the algorithm allows its adaptation to cases of correlated errors provided that the error covariance matrix is known. Models with intercept terms can also be accommodated. Simulated data and near-infrared spectra, with a variety of error structures, are used to evaluate the performance of the new algorithm. Convergence times depend on the error structure but are typically around a few minutes. In all cases, models determined by MLPCA are found to be superior to those obtained by PCA when non-uniform error distributions are present, although the level of improvement depends on the error structure of the particular data set. © 1997 John Wiley & Sons, Ltd.