The pls package implements Principal Component Regression (PCR) and Partial Least Squares Regression (PLSR) in R, and is freely available from the CRAN website, licensed under the Gnu General Public License (GPL). The user interface is modelled after the traditional formula interface, as exemplified by lm. This was done so that people used to R would not have to learn yet another interface, and...

Variable selection is an important tool in QSAR. In this article, we employ three known techniques: sliced inverse regression (SIR), principal components regression (PCR) and partial least squares regression (PLSR) for models to predict the boiling points of 530 saturated hydrocarbons. With 122 topological indices as input variables our results show that these three methods have good performanc...

We present a new regression method derived from standard PLSR which has a geometric point of view and consists of two projections. In the first, scores are obtained after an oblique projection of the spectra onto the loadings. In the second, the vector of response values is projected orthogonally onto the scores. A metric is introduced for the oblique projection and a new algorithm for calculat...

A response surface approach was used to investigate the effects of temperature, concentration, and time on the antioxidant properties (total flavonoid (TF), total phenol (TP), peroxide scavenging activity (PS), iron chelating activity (IC), DPPH radical-scavenging ability (DPPH), ABTS assay (ABTS)) of aqueous extract of tea-ginger (2:1) powder. Color indices, pH, and redox potential of the tea-...

A combination method of multi-wavelength fingerprinting and multi-component quantification by high performance liquid chromatography (HPLC) coupled with diode array detector (DAD) was developed and validated to monitor and evaluate the quality consistency of herbal medicines (HM) in the classical preparation Compound Bismuth Aluminate tablets (CBAT). The validation results demonstrated that our...

The paper describes linear and nonlinear modeling of the wastewater data for the performance evaluation of an up-flow anaerobic sludge blanket (UASB) reactor based wastewater treatment plant (WWTP). Partial least squares regression (PLSR), multivariate polynomial regression (MPR) and artificial neural networks (ANNs) modeling methods were applied to predict the levels of biochemical oxygen dema...