Abstract
PLS regression is one of the most powerful data analytic methods to become available for the analysis of chemical data. It was developed by a chemist to be applied to measured data and has evolved into a method which can be applied to theoretical (computed) data as well. It is usually applied as the Nonlinear Iterative PArtial Least Squares, NIPALS, algorithm. Here, an alternative, the UNIPALS algorithm is discussed.
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