Abstract
Partial least squares (PLS) regression has been proposed as an alternative regression technique to more traditional approaches such as principal components regression and ridge regression. A number of algorithms have appeared in the literature which have been shown to be equivalent. Someone wishing to implement PLS regression in a programming language or within a statistical package must choose which algorithm to use. We investigate the implementation of univariate PLS algorithms within FORTRAN and the Matlab (1993) and Splus (1992) environments, comparing theoretical measures of execution speed based on flop counts with their observed execution times. We also comment on the ease with which the algorithms may be implemented in the different environments. Finally, we investigate the merits of using the orthogonal invariance of PLS regression to ‘improve’ the algorithms.
Similar content being viewed by others
References
Brown, P. J. (1990) Partial least squares in perspective. Analytical Proceedings of the Royal Society of Chemistry, 27, 303–306.
CAMO A/S (1987) UNSCRAMBLER users guide, version 2. Trondheim, Norway.
Chambers, J. M. (1991) Data management in S. Technical Report. Statistical Research Report, No. 99 AT&T Bell Laboratories, Murray Hill, New Jersey.
Denham, M. C. (1991) Multivariate calibration in infrared spectroscopy. Ph.D. Thesis. University of Liverpool.
Dongarra, J. J., Bunch, J. R., Moler, C. B. and Stewart, G. W. (1979) INPACK User's Guide. SIAM, Philadelphia.
Dongarra, J. J., DuCroz, J., Duff, I. and Hammarling, S. (1988) A set of level 3 basic linear algebra subprograms. Technical Report. Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439.
Dongarra, J. J., DuCroz, J., Hammarling, S. and Hanson, R. (1988) An extended set of fortran basic linear algebra subprograms. ACM Transactions in Mathematical Software, 14, 1–32.
Genz, A., Jones, C., Luo, D. and Prenzel, T. (1991) Fast Givens goes slow in MATLAB. SIGNUM Newsletter, 26(2), 11–16.
Golub, G. H. and Van Loan, C. F. (1989) Matrix computations, 2nd edn. Johns Hopkins University Press, Baltimore, MD.
Helland, I. S. (1988) On the structure of partial least squares regression. Communications in Statistics—Elements of Simulation and Computation, 17, 581–607.
Lawson, C., Hanson, R., Kincaid, D. and Krogh, F. (1979) Basic linear algebra subprograms for Fortran usage. ACM Transactions in Mathematical Software, 5, 308–325.
Martens, H. and Jensen, S. A. (1983) Partial least squares regression: a new two-stage NIR calibration method. In Progress in Cereal Chemistry and Technology 5a, Proceedings, 7th World Cereal and Bread Congress, Prague, June 1982, ed. J. Holas and J. Kratochvil, pp. 607–647. Elsevier, Amsterdam.
Martens, H. and Næs, T. (1989) Multivariate Calibration. Wiley, Chichester.
MATLAB (1993) Matlab User Manual. Mathworks, Inc.
Numerical Algorithms Group (1990) NAG Fortran Library Manual, Mk. 14. NAG, Oxford.
Rogers, C. A. (1987) A genstat macro for partial least squares analysis with cross-validation assessment of model dimensionality. Genstat Newsletter, 18.
Splus (1992) Splus for Sun workstations, version 3.1. Statistical Sciences Inc., Oxford.
Stone, M. and Brooks, R. (1990) Continuum regression: crossvalidated sequentially-constructed prediction embracing ordinary least squares, partial least squares, and principal components regression. Journal of the Royal Statistical Society, Series B, 52, 237–269.
WATCOM (1989) Maple Reference Manual. WATCOM Publications, Waterloo, Ontario.
Wold, H. (1966) Nonlinear estimation by iterative least squares procedures. In Research papers in statistics: Festschrift for J. Neyman, ed. F. N. David, pp. 411–444. Wiley, New York.
Wold, H. (1973) Nonlinear iterative partial least squares (NIPALS) modelling: Some current developments. In Multivariate Analysis III, ed. P. Krishnaiah, pp. 383–407. Academic Press, New York.
Wold, H. (1982) Soft modeling: The basic design and some extensions. In Systems under indirect observation: causality-structure-prediction, eds K. G. Jöreskog and H. Wold, Vol. II, Ch. 1, pp. 1–54. North-Holland, Amsterdam.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Denham, M.C. Implementing partial least squares. Stat Comput 5, 191–202 (1995). https://doi.org/10.1007/BF00142661
Issue Date:
DOI: https://doi.org/10.1007/BF00142661