Partial least squares algorithms

One widely used algorithm for performing a PCA is the NIPALS (Nonlineai Iterative Partial Least Squares) algorithm, which is described in Ref [5],... 

PLS (partial least-squares) algorithm used for 3D QSAR calculations PM3 (parameterization method three) a semiempirical method PMF (potential of mean force) a solvation method for molecular dynamics calculations... 

L.E. Wangen and B.R. Kowalski, A multiblock partial least squares algorithm for investigating complex chemical systems, J. Chemom., 3 (1988) 3-10. 

Manne R (1987) Analysis of two partial-least-squares algorithms for multivariate calibration. Chemom Intell Lab Syst 2 187... 

A Graphical Approach to the Basic Partial Least-squares Algorithm... 

A more complex method is described by WOLD [1978], who used cross-validation to estimate the number of factors in FA and PCA. WOLD applied the NIPALS (non linear iterative partial least squares) algorithm and also mentioned its usefulness in cases of incomplete data. 

A straightforward method for PCA is the NIPALS (nonlinear iterative partial least squares) algorithm it is quickly implemented and can be applied to large datasets [58, 79],... 

Meissen, W., tlstiin, B. and Buydens, L. (2007) SOMPLS a supervised self-organising map-partial least squares algorithm for multivariate regression problems. Chemom. Intell Lab. Syst., 86, 102-120. 

Finally, Schlieren effect minimisation is inherent to most strategies already proposed for multivariate analyses relying on spectral exploitation. In fact, the calibration models are usually built after data decorrelation. As the Schlieren noise superimposed on every data point leads to an enhancement of the data correlation matrix, procedures for data decorrelation implicitly lead to Schlieren minimisation. This aspect has been demonstrated in relation to the partial least squares algorithm [120]. 

Calculation methods such as multivariate method based on least-squares or partial least-squares algorithms [78] or univariate method [77] allow quantification of each tracer in the 10-100 pmol range. The standard curves for the assay of carbamazepine in mono and triple-CMIA are shown in Fig. 8.10. 

PLS (partial least-squares) algorithm used for 3D QSAR calculations... 

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