Cubes Matrix Chemistry

4 Tubes and Cubes, Chips and Tips Tools for Solid-Phase Organic Synthesis 

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Wherever one wishes to explain one or several response variables Y by a linear model in a set of correlated X variables, PLS is the method of choice. The graphical presentation of the results and of diagnostics, as well as the rather natural assumptions underlying the method, facilitate its use and interpretation. Moderately nonlinear relationships can be handled by PLS and the X matrix extended with squares or cubes of the original X columns, or by linear PLS followed by a polynomial model in the PLS scores Alternatively, the combination of PLS and NN is useful, especially for more complicated types of nonlinearity. This type of data with many and correlated variables are very common in chemistry, and PLS is being used in all types of problems, from physical and inorganic chemistry to biochemistry, environmental chemistry, and molecular biology. Still the number of areas where the PLS is routinely used is fairly small, and mainly include the areas described below. 

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