alsace-package: Alternating Least Squares in an Analytic Chemistry...
In rwehrens/alsace: ALS for the Automatic Chemical Exploration of mixtures

Description Details Author(s) References

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.

Package:	alsace
Type:	Package
Version:	1.0
Date:	2013-07-08
License: GPL (>= 2)

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.

Ron Wehrens

Maintainer: Ron Wehrens <ron.wehrens@fmach.it>

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)

rwehrens/alsace documentation built on May 28, 2019, 10:42 a.m.