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Keywords:

  • multilinear PLS;
  • multiway calibration;
  • CoMFA;
  • LTD

Abstract

Three alternative approaches are discussed for finding the final calibration model (regression coefficients) in PLS regression of k-way Y on N-way X. The simplest approach is to skip the deflation of the X-data. From the observation that the specific deflation used in multiway PLS is inconsequential, it also follows that Bro's tri-PLS is equivalent to Ståhle's linear three-way decomposition (LTD). © 1998 John Wiley & Sons, Ltd.