PLS-regression: a basic tool of chemometrics

Wold, 1982, Soft modelling. The basic design and some extensions, vols. I and II Wold, 1984, The collinearity problem in linear regression. The partial least squares approach to generalized inverses, SIAM J. Sci. Stat. Comput., 5, 735, 10.1137/0905052 Höskuldsson, 1988, PLS regression methods, J. Chemom., 2, 211, 10.1002/cem.1180020306 Höskuldsson, 1996, vol. 1 Wold, 1993, PLS—partial least squares projections to latent structures, 523 Tenenhaus, 1998 Gerlach, 1979, Partial least squares modelling with latent variables, Anal. Chim. Acta, 112, 417, 10.1016/S0003-2670(01)85039-X El Tayar, 1992, Octan-1-ol-water partition coefficients of zwitterionic a-amino acids. Determination by centrifugal partition chromatography and factorization into steric/hydrophobic and polar components, J. Chem. Soc., Perkin Trans., 2, 79, 10.1039/P29920000079 Hellberg, 1986, The prediction of bradykinin potentiating potency of pentapeptides. An example of a peptide quantitative structure–activity relationship, Acta Chem. Scand., Ser. B, 40, 135, 10.3891/acta.chem.scand.40b-0135 Sandberg, 1998, New chemical dimensions relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids, J. Med. Chem., 41, 2481, 10.1021/jm9700575 Jackson, 1991 Burnham, 1999, Latent variable regression tools, Chemom. Intell. Lab. Syst., 48, 167, 10.1016/S0169-7439(99)00018-0 Burnham, 1996, Frameworks for latent variable multivariate regression, J. Chemom., 10, 31, 10.1002/(SICI)1099-128X(199601)10:1<31::AID-CEM398>3.0.CO;2-1 Manne, 1987, Analysis of two partial least squares algorithms for multivariate calibration, Chemom. Intell. Lab. Syst., 1, 187, 10.1016/0169-7439(87)80096-5 J. Trygg et al., This issue. Nomikos, 1995, Multivariate SPC charts for monitoring batch processes, Technometrics, 37, 41, 10.2307/1269152 Nelson, 1996, Missing data methods in PCA and PLS: score calculations with incomplete observation, Chemom. Intell. Lab. Syst., 35, 45, 10.1016/S0169-7439(96)00007-X Grung, 1998, Missing values in principal component analysis, Chemom. Intell. Lab. Syst., 42, 125, 10.1016/S0169-7439(98)00031-8 Wakeling, 1993, A test of significance for partial least squares regression, J. Chemom., 7, 291, 10.1002/cem.1180070407 Clark, 1993, The probability of chance correlation using partial least squares (PLS), Quant. Struct.-Act. Relat., 12, 137, 10.1002/qsar.19930120205 Shao, 1993, Linear model selection by cross-validation, J. Am. Stat. Assoc., 88, 486, 10.2307/2290328 Lindgren, 1993, The kernel algorithm for PLS I. Many observations and few variables, J. Chemom., 7, 45, 10.1002/cem.1180070104 Rännar, 1994, The kernel algorithm for PLS II. Few observations and many variables, J. Chemom., 8, 111, 10.1002/cem.1180080204 Esbensen, 1983, SIMCA, MACUP, SELPLS, GDAM, SPACE and UNFOLD: the ways towards regionalized principal components analysis and subconstrained N-way decomposition—with geological illustrations, 11 Kettaneh-Wold, 1994, Multivariate design of process experiments (M-DOPE), Chemom. Intell. Lab. Syst., 23, 39, 10.1016/0169-7439(93)E0072-C Kvalheim, 1987, Maturity determination of organic matter in coals using the methylphenantrene distribution, Geochim. Cosmochim. Acta, 51, 1883, 10.1016/0016-7037(87)90179-7 Chu, 1995, A rank-one reduction formula and its applications to matrix factorizations, SIAM Rev., 37, 512, 10.1137/1037124 Denham, 1997, Prediction intervals in partial least squares, J. Chemom., 11, 39, 10.1002/(SICI)1099-128X(199701)11:1<39::AID-CEM433>3.0.CO;2-S Efron, 1983, A leisurely look at the bootstrap, the jackknife, and cross-validation, Am. Stat., 37, 36, 10.2307/2685844 Martens, 2000, Modified jack-knife estimation of parameter uncertainty in bilinear modeling (PLSR), Food Qual. Preference, 11, 5, 10.1016/S0950-3293(99)00039-7 Wold, 1982, The indirect observation of molecular chemical systems, vols. I and II Wold, 1999, PLS in chemistry, 2006 Kvalheim, 1992, The latent variable, an editorial, Chemom. Intell. Lab. Syst., 14, 1, 10.1016/0169-7439(92)80088-L Frank, 1993, A statistical view of some chemometrics regression tools. With discussion, Technometrics, 35, 109, 10.2307/1269656 Wold, 1974, A theoretical foundation of extrathermodynamic relationships (linear free energy relationships), Chem. Scr., 5, 97 Belsley, 1980 Berglund, 1997, INLR, implicit non-linear latent variable regression, J. Chemom., 11, 141, 10.1002/(SICI)1099-128X(199703)11:2<141::AID-CEM461>3.0.CO;2-2 Wold, 2001, The GIFI approach to non-linear PLS modelling, J. Chemom., 15, 321, 10.1002/cem.679 Eriksson, 2000, GIFI-PLS: modeling of non-linearities and discontinuities in QSAR, QSAR, 19, 345 Eriksson, 2001, Multivariate process monitoring of a newsprint mill. Application to modelling and predicting COD load resulting from de-inking of modeling, J. Chemom., 15, 337, 10.1002/cem.678 Box, 1978 Sjöström, 1986, PLS discriminant plots, 461 Ståhle, 1987, Partial least squares analysis with cross-validation for the two-class problem: a Monte Carlo study, J. Chemom., 1, 185, 10.1002/cem.1180010306 Kettaneh-Wold, 1992, Analysis of mixture data with partial least squares, Chemom. Intell. Lab. Syst., 14, 57, 10.1016/0169-7439(92)80092-I