alsace: ALS for the Automatic Chemical Exploration of mixtures

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Alternating Least Squares (or Multivariate Curve Resolution) for analytical chemical data, in particular hyphenated data where the first direction is a retention time axis, and the second a spectral axis. Package builds on the basic als function from the ALS package and adds functionality for high-throughput analysis, including definition of time windows, clustering of profiles, retention time correction, etcetera.

Author
Ron Wehrens
Date of publication
None
Maintainer
Ron Wehrens <ron.wehrens@gmail.com>
License
GPL (>= 2)
Version
1.10.0
URLs

View on Bioconductor

Man pages

alsace-package
Alternating Least Squares in an Analytic Chemistry...
components
Functions to assess and refine ALS components
correctPeaks
Correct peak positions according to a ptw warping model
correctRT
Retention time correction for ALS chromatographic profiles
doALS
Wrapper function for als, plus some support functions
filterPeaks
Filter peak lists
fitpeaks
Fit chromatographic peaks with a gaussian profile
getAllPeaks
Extract all peaks from the chromatographic profiles of an ALS...
getPeakTable
Convert MCR results into an ordered peak table
opa
Finding the most dissimilar variables in a data matrix: the...
preprocess
Preprocessing smooth time-wavelength data
showALSresult
Plot ALS results in a more elaborate way
tea
HLPC-DAD data for grape extracts conserved with TEA
teaMerged
Results of an ALS analysis on individual windows
windows
Splitting and merging of data across the time axis.

Files in this package

alsace/DESCRIPTION
alsace/NAMESPACE
alsace/NEWS
alsace/R
alsace/R/components.R
alsace/R/correctPeaks.R
alsace/R/correctRT.R
alsace/R/doALS.R
alsace/R/filterPeaks.R
alsace/R/fitpeaks.R
alsace/R/getAllPeaks.R
alsace/R/getPeakTable.R
alsace/R/opa.R
alsace/R/preprocess.R
alsace/R/showALSresult.R
alsace/R/windows.R
alsace/README.md
alsace/build
alsace/build/vignette.rds
alsace/data
alsace/data/tea.RData
alsace/data/teaMerged.RData
alsace/inst
alsace/inst/NEWS
alsace/inst/doc
alsace/inst/doc/alsace.R
alsace/inst/doc/alsace.Rnw
alsace/inst/doc/alsace.pdf
alsace/man
alsace/man/alsace-package.Rd
alsace/man/components.Rd
alsace/man/correctPeaks.Rd
alsace/man/correctRT.Rd
alsace/man/doALS.Rd
alsace/man/filterPeaks.Rd
alsace/man/fitpeaks.Rd
alsace/man/getAllPeaks.Rd
alsace/man/getPeakTable.Rd
alsace/man/opa.Rd
alsace/man/preprocess.Rd
alsace/man/showALSresult.Rd
alsace/man/tea.Rd
alsace/man/teaMerged.Rd
alsace/man/windows.Rd
alsace/vignettes
alsace/vignettes/als.bib
alsace/vignettes/alsace.Rnw
alsace/vignettes/flowchart.dia
alsace/vignettes/flowchart.png