The utility of multivariate design in PLS modeling
- Authors
- Svante Wold, Mats Josefson, Johan Gottfries and Anna Linusson
- Published
- 2004
- DOI
- 10.1002/cem.861
- Citation
- Wold et al.: "The utility of multivariate design in PLS modeling", Journal of Chemometrics, 18, 156-165, 2004.
- Abstract
- We discuss the use of multivariate design to ensure representativity and balance of the training set data for PLS multivariate modeling. Three application areas are used to illustrate the discussion, namely multivariate calibration in process analytical chemistry, quantitative structure activity relationships (QSAR) in medicinal and pharmaceutical chemistry, and data mining. In both QSAR and data mining, the multivariate design is also useful for the balanced sampling of data from a large, complex, and unbalanced data repository.
- Tags
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