Fig. 7: Key steps of (O)PLS model preparation and application.

X denotes the matrix of predictors – with lipid or metabolite concentrations; Y is the vector of responses; T and U – are scores for X and Y; C and D are loadings for X and Y, respectively; E and F are residual matrices. For OPLS, the scores and loadings are additionally split into predictive (p) and orthogonal (o) parts. If Y is a vector, no decomposition is needed in step 2.