Multivariate calibration maintenance and transfer through robust fused LASSO

This article studies calibration maintenance and transfer to build a statistical model that is able to predict analyte concentrations by a set of spectra. Noticing that the wavelength atoms are naturally ordered in a meaningful way, we propose a novel robust fused LASSO (RFL) based on high-dimensional sparsity techniques and a recent Θ-IPOD technique for robustification. This new approach can attain simultaneous wavelength selection and grouping as well as outlier identification, without any human intervention. An efficient and scalable algorithm is developed on the basis of the alternating direction method of multipliers. The obtained RFL model is sparse and shows improved prediction performance over the LASSO and ridge regression. Our results reveal that wavelengths can be combined into blocks, in a smart manner, to enhance the interpretability and reliability for super-resolution spectral analysis. Copyright © 2013 John Wiley & Sons, Ltd.