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A. A. Gowen, G. Downey, C. Esquerre and C. P. O'Donnell Preventing over-fitting in PLS calibration models of near-infrared (NIR) spectroscopy data using regression coefficients Journal of Chemometrics 25

Version of Record online: 22 OCT 2010 | DOI: 10.1002/cem.1349

A simple method for quantifying the shape and size of a regression coefficient is presented. This measure can be combined with an indicator of model bias (e.g. root mean square error) to aid in estimation of the appropriate number of LVs to include in a PLS model. The performance of the proposed method is evaluated on simulated and real data sets and compared with several existing methods.

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