Computational Physics And Chemometrics

Computational physics and Chemometrics is concerned with the analysis of data arising in Chemistry and Physics experiments, as well as the simulation of physico-chemico systems. Many of the functions in base R are useful for these ends. Partial least squares is an efficient statistical regression technique used in modelling of industrial applications and in the analysis of chemical and spectral data. The PLS package carries out both partial least squares regression (PLSR) and principal component regression (PCR) in R which is freely available from the Comprehensive R Archive Network (CRAN).The new formula interface is easier for modelling since it uses new formula based programming rather than the traditional methods whereby various methods for generic functions such as predict, update, scores, loadings and RMSEP, and a flexible cross-validation system are enabled. There are a number of plot functions in the pls package for plotting the generic functions stated above, for graphical analysis, inspection, and assessment in Chemometrics.In this project, we shall describe the package as well as how it is used for data analysis. Also included is how this package can be used in real life situations.