Kernel-based orthogonal projections to latent教程.pdfVIP

JOURNAL OF CHEMOMETRICS J. Chemometrics 2007; 21: 376–385 Published online 8 August 2007 in Wiley InterScience () DOI: 10.1002/cem.1071 Kernel-based orthogonal projections to latent structures (K-OPLS) 1† ¨ 2 † 1 1 Mattias Rantalainen , Max Bylesjo , Olivier Cloarec , Jeremy K Nicholson , Elaine Holmes1 and Johan Trygg2 ∗ 1Department of Biomolecular Medicine, SORA, Faculty of Medicine, Imperial College London, South Kensington SW7 2AZ, UK 2 ˚ ˚ Research Group for Chemometrics, Department of Chemistry, Umea University, Umea, SE-901 87, Sweden Received 16 February 2007; Revised 10 June 2007; Accepted 21 June 2007 The orthogonal projections to latent structures (OPLS) method has been successfully applied in various chemical and biological systems for modeling and interpretation of linear relationships between a descriptor matrix and response matrix. A kernel-based reformulation of the original OPLS algorithm is presented where the kernel Gram matrix is utilized as a replacement for the descriptor matrix. This enables usage of the ‘kernel trick’ to efficiently transform the data into a higher- dimensional feature space where predictive and response-orthogonal components are calculated. This strategy has the capacity to improve predictive performance considerably in situations where strong non-linear relationships exist between descriptor and response variables while retaining the OPLS model framework. We put particular focus on describing properties of the rearranged algorithm in relation to the original OPLS algorithm