期刊
ANALYTICA CHIMICA ACTA
卷 631, 期 1, 页码 13-21出版社
ELSEVIER
DOI: 10.1016/j.aca.2008.10.014
关键词
Bayesian inference; Multivariate calibration; Multivariate linear regression; Partial least squares; Variable selection
This paper presents a Bayesian approach to the development of spectroscopic calibration models By. formulating the linear regression in a probabilistic framework, a Bayesian linear regression model is derived, and a specific optimization method, i.e. Bayesian evidence approximation, is utilized to estimate the model hyper-parameters. The relation of the proposed approach to the calibration models in the literature is discussed, including ridge regression and Gaussian process model. The Bayesian model may be modified for the calibration of multivariate response variables. Furthermore. a variable selection strategy is implemented within the Bayesian framework, the motivation being that the predictive performance may be improved by selecting a subset of the most informative spectral variables. The Bayesian calibration models are applied to two spectroscopic data sets, and they demonstrate improved prediction results in comparison with the benchmark method of partial least squares. (C) 2008 Elsevier B,V. All rights reserved.
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