Inhibitory activity against aldose reductase enzyme of nineteen flavonoid derivatives was subjected to classical quantitative structure activity relationship (QSAR) analysis using electrotopological state (E-state) atom parameter. For the development of the QSAR models, statistical techniques like stepwise multiple linear regression and partial least squares (PLS) were used. The best equation i...

Six popular approaches of «NIR spectrum–property» calibration model building are compared in this work on the basis of a gasoline spectral data. These approaches are: multiple linear regression (MLR), principal component regression (PCR), linear partial least squares regression (PLS), polynomial partial least squares regression (Poly-PLS), spline partial least squares regression (Spline-PLS) an...

Simultaneous spectrophotometric determination of salicylamide and paracetamol by H-point standard addition method (HPSAM) and partial least squares (PLS) calibration is described. The results showed that simultaneous determinations could be performed with the ratio 0.2:5–20:1 for salicylamide – paracetamol. A partial least – squares multivariate calibration method for the analysis of binary mix...

Random Forests were introduced by Breiman for feature (variable) selection and improved predictions for decision tree models. The resulting model is often superior to AdaBoost and bagging approaches. In this paper the random forests approach is extended for variable selection with other learning models, in this case Partial Least Squares (PLS) and Kernel Partial Least Squares (K-PLS) to estimat...

Abbreviations 3D D three-dimensional; C D molar concentration of a drug; CBG D corticosteroid binding globulin; CoMFA D comparative molecular field analysis; CoMSIA D comparative molecular similarity indices analysis; GOLPE D generating optimal linear PLS estimations; PLS D partial least squares; PRESS D predictive residual sum of squares; RMS D root mean squares; TBG D testosterone binding glo...

Partial least squares (PLS) is sometimes used as an alternative to covariance-based structural equation modeling (SEM). This paper briefly reviews currently available SEM techniques, and provides a critique of the perceived advantages of PLS over covariance-based SEM as commonly cited by PLS users. Specific attention is drawn to the primary disadvantage of PLS, namely the lack of consistency of...

Partial Least Squares (PLS) is a statistical technique that is widely used in the Partial Least Squares (PLS) is a popular technique for estimating structural equation models with latent variables. It is frequently perceived as an alternative to covariance analysis of such models. While its proponents recognize the shortcomings of PLS for testing explanatory models in comparison to covariance m...

in the present work we study the use of fourier transform near infrared spectroscopy (ftnirs)technique to analysis the calcium (ca), phosphorus (p) and copper (cu) contents offish meal. the regression methods employed were partial least squares (pls) and kernelpartial least squares (kpls). the results showed that the efficiency of kpls was better thanpls. as a whole, the application of ft-nirs ...