Orthogonal projections to latent structures (O‐PLS)

Abstract A generic preprocessing method for multivariate data, called orthogonal projections to latent structures (O‐PLS), is described. O‐PLS removes variation from X (descriptor variables) that is not correlated to Y (property variables, e.g. yield, cost or toxicity). In mathematical terms this is equivalent to removing systematic variation in X that is orthogonal to Y . In an earlier paper, Wold et al. ( Chemometrics Intell. Lab. Syst . 1998; 44 : 175–185) described orthogonal signal correction (OSC). In this paper a method with the same objective but with different means is described. The proposed O‐PLS method analyzes the variation explained in each PLS component. The non‐correlated systematic variation…