OPLS filtered data can be obtained directly from non-orthogonalized PLS1

Kemsley, E. K. ORCID: https://orcid.org/0000-0003-0669-3883 and Tapp, H. S. (2009) OPLS filtered data can be obtained directly from non-orthogonalized PLS1. Journal of Chemometrics, 23 (5). pp. 263-264. ISSN 0886-9383

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The well-known Martens factorization for PLS1 produces a single y-related score, with all subsequent scores being y-unrelated. The X-explanatory value of these y-orthogonal scores can be summarized by a simple expression, which is analogous to the 'P' loading weights in the orthogonalized NIPALS algorithm. This can be used to rearrange the factorization into entirely y-related and y-unrelated parts. Systematic y-unrelated variation can thus be removed from the X data through a single post hoc calculation following conventional PLS, without any recourse to the orthogonal projections to latent structures (OPLS) algorithm. The work presented is consistent with the development by Ergon (PLS post-processing by similarity transformation (PLS + ST): a simple alternative to OPLS. J. Chemom. 2005; 19: 1-4), which shows that conventional PLS and OPLS are equivalent within a similarity transform. Copyright (C) 2009 John Wiley & Sons, Ltd.

Item Type: Article
Uncontrolled Keywords: pls interpretation,opls,osc,post-processing,partial least squares
Faculty \ School: Faculty of Science > School of Chemistry
Depositing User: LivePure Connector
Date Deposited: 20 Jul 2018 15:33
Last Modified: 13 Feb 2023 01:22
URI: https://ueaeprints.uea.ac.uk/id/eprint/67740
DOI: 10.1002/cem.1217

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