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.
|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
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.
Maintainer: Ron Wehrens <email@example.com>
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)
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