alsace-package: Alternating Least Squares in an Analytic Chemistry Environment

Description

Add-on to the ALS package that implements Alternating Least Squares (or Multivariate Curve Resolution, MCR). This implementation is specifically geared to data from systems like HPLC-DAD where measurements are always positive. In addition, it provides extra functionality to deal with large data sets, and additional postprocessing tools including visualization.

Arguments

Details

Package:

alsace

Type:

Package

Version:

1.0

Date:

2013-07-08

The main function of the package is also the one that contributes the least new material: doALS is simply a wrapper for ALS, provided by the ALS package. More important novel material are the visualization, preprocessing and postprocessing functions: showALSresult, preprocess, windows, combineComps,... See the manual pages of these functions for more information.

It should be noted that the examples are only meant to illustrate the use of the functions in the package, and do not constitute the final analysis of the data provided. Indeed, really meaningful results can only be obtained by either careful definition of additional constraints, or the addition of more data.

References

R. Wehrens: Chemometrics with R. Springer Verlag, Heidelberg (2011)

R. Wehrens, E. Carvalho et al.: High-throughput carotenoid profiling using multivariate curve resolution. Anal. Bioanal. Chem., 15:5075-5086 (2013)