Partial least squares model modelling

S. Wold, Non-linear partial least squares modelling. II. Spline inner relation. Chemom. Intell. Lab. Syst., 14(1992)71-84. 

M. Sjostrom, S. Wold, W. Lindberg, J.A. Persson and H. Martens, A multivariate calibration problem in analytical chemistry solved by partial least squares models in latent variables. Anal. Chim. Acta, 150, 61-70 (1983). 

Factor The result of a transformation of a data matrix where the goal is to reduce the dimensionality of the data set. Estimating factors is necessary to construct principal component regression and partial least-squares models, as discussed in Section 5.3.2. (See also Principal Component.)... 

D. C. Baxter and J. Ohman, Multi-component standard additions and partial least squares modelling, a multivariate calibration approach to the resolution of spectral interferences in graphite furnace atomic absorption spectrometry, Spectrochim. Acta, Part B, 45(4 5), 1990, 481 491. 

D. C. Baxter, W. Freeh and 1. Berglund, Use of partial least squares modelling to compesate for spectral interferences in electrothermal atomic... 

Sjoestroem, M., Wold, S., Lindberg, W., Persson, J.A. and Martens, H., A Multivariate Calibration Problem in Analytical Chemistry Solved by Partial Least Squares Models in Latent Variables Anal. Chim. Acta 1983, 150, 61-70. 

Factorial methods - factor analysis (FA) - principal components analysis ( PCA) - partial least squares modeling (PLS) - canonical correlation analysis Finding factors (causal complexes)... 

Hasegawa, K., Kimura, T., Miyashita, Y. and Funatsu, K. (1996a). Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Qxidase Inhibitory Activities. J.Chem.Inf.Comput.Sci.,36,1025-1029. 

Hasegawa, K., Arakawa, M. and Funatsu, K. (1999a). 3D-QSAR Study of Insecticidal Neonicoti-noid Compounds Based on 3-Way Partial Least Squares Model. Chemom.Intel Lab.Syst., 47, 33-AO. 

Nord, L.I., Fransson, D. and Jacobsson, S.P. (1998). Prediction of Liquid Chromatographic Retention Times of Steroids by Three-Dimensional Structiure Descriptors and Partial Least Squares Modeling. Chemom.InteliLab.Syst, 44,257-269. 

Oberrauch, E. and Mazzanti, V. (1990). Partial-Least-Squares Models for the Octane Number of Alkanes Based on Subgraph Descriptors. Anal.Chim.Acta, 235,177-188. 

M. Kasper and W. H. Ray, 1993, Partial Least Squares Modeling as Successive Singular Value Decomposition, Comput. Chem. Engng., Vol. 17, Issue 10, 985... 

Netzeva TI, Schultz TW, Aptula AO, Cronin MTD. Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis. SAR QSAR Environ Res 2003 14(4) 265-83. 

S Wold. Nonlinear partial least squares modelling II. Spline inner relation. Chemometrics Intell. Lab. Sys., 14 71-84, 1992. 

Herein, the Hopfen descriptor is used in combination with PLS (Partial Least Square) modeling to build a QSAR model. IC50 values against MDM2 from in-house lead-finding activities... 

AM Saariaho, DS Argyropoulos, AS Jaaskelainen, and T Vuorinen. Development of the Partial Least Squares Models for the Interpretation of the UV Resonance Raman Spectra of Lignin Model Compounds. Vibrational Spectrosc. 37 111-121, 2005. 

Hasegawa K, Funatsu K. Partial least squares modeling and genetic algorithm optimization in quantitative structure-activity relationships. SAR QSAR Environ Res 2000 11 189-209. 

PCA is not only used as a method on its own but also as part of other mathematical techniques such as SIMCA classification (see section on parametric classification methods), principal component regression analysis (PCRA) and partial least-squares modelling with latent variables (PLS). Instead of original descriptor variables (x-variables), PCs extracted from a matrix of x-variables (descriptor matrix X) are used in PCRA and PLS as independent variables in a regression model. These PCs are called latent variables in this context. 

Hasegawa, T., Principal Component Regression and Partial Least Squares Modeling , in Handbook of Vibrational Spectroscopy, Vol. 3, Chalmers, J. M. and Griffiths, P. R. (Eds), Wiley, Chichester, UK, 2002, pp. 2293-2312. 

A demonstration of the performance of WCDs in a pharmaceutical setting can be illustrated by the development of a genetic algorithm/partial least-squares model of HIV reverse-transcriptase (HIVrt) inhibi-... 

K. Hasegawa and K. Funatsu, SAR QSAR Environ. Res., 11(3 ), 189-209 (2000). Partial Least-Squares Modeling and Genetic Algorithm Optimization in Quantitative Structure-Activity Relationships. 

S. Kasemsumran, Y. P. Du, K. Maruo, and Y. Ozaki, Improvement of Partial Least-Squares Models for In tro and In vo Glucose Quantifications by Using Near-Infrared Spectroscopy and Searching Combination Moving Window Partial Least-Squares, Chemometrics Intell. Lab. Syst., 82,97 (2006). 

In some cases, the primary quantitative information is simply not available to allow building a principal component regression (PCR) or partial least squares model. There may not be a primary calibration method available for the constituent of interest, or the samples may simply be too complex. However, the spectrum of a sample is unique to the composition of its constituents. Samples of the same or similar composition quality should have spectra that are very similar as well. Theoretically, it should be possible to tell the difference between a good sample and a bad one by comparing their spectra. 

If the model is linear and static one coirld for example use partial least squares modeling. State space modeling can be used in its linear or non-linear form, depending on the situation. 

Hajimahmoodi M., Vander Heyden Y., Sadeghi N., Jannat. B., Oveisi, M. R., Shahbazian, S. (2005). Gas-chromatographic fatty-acid fingerprints and partial least squares modeling as a basis for the simultaneous determination of edible oil mixtures, Talanta 66, 1108-1116. 

Two analytical techniques optical absorbance of Safiranin-O-stained cartilage sections and energy dispersive X-ray analysis have been used by Joshua Bowden, Lew Rintoul, Thor Bostrom, James Pope, and Edeline Wentrup-Byme to construct partial least squares models from Fourier transform infra red spectral data which can then be used to predict the constituents in native, degraded or even engineered cartilage. 

Figure 3, Y predicted plot for a partial least square model obtainedfrom oxidised samples of a material containing Fe(II)-stearate as prooxidant (black) with predicted corresponding degradation states for a material with a commercial prooxidant (grey). (Reproduced with permission from reference 20. Copyright 2005 by Authors.)...

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