ChemoSpec2D

Exploratory Chemometrics for 2D Spectroscopy

A collection of functions for exploratory chemometrics of 2D spectroscopic data sets such as COSY (correlated spectroscopy) and HSQC (heteronuclear single quantum coherence) 2D NMR (nuclear magnetic resonance) spectra. 'ChemoSpec2D' deploys methods aimed primarily at classification of samples and the identification of spectral features which are important in distinguishing samples from each other. Each 2D spectrum (a matrix) is treated as the unit of observation, and thus the physical sample in the spectrometer corresponds to the sample from a statistical perspective. In addition to chemometric tools, a few tools are provided for plotting 2D spectra, but these are not intended to replace the functionality typically available on the spectrometer. 'ChemoSpec2D' takes many of its cues from 'ChemoSpec' and tries to create consistent graphical output and to be very user friendly.

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Description file content

Package
ChemoSpec2D
Type
Package
Title
Exploratory Chemometrics for 2D Spectroscopy
Version
0.3.166
Date
2019-06-09
Description
A collection of functions for exploratory chemometrics of 2D spectroscopic data sets such as COSY (correlated spectroscopy) and HSQC (heteronuclear single quantum coherence) 2D NMR (nuclear magnetic resonance) spectra. 'ChemoSpec2D' deploys methods aimed primarily at classification of samples and the identification of spectral features which are important in distinguishing samples from each other. Each 2D spectrum (a matrix) is treated as the unit of observation, and thus the physical sample in the spectrometer corresponds to the sample from a statistical perspective. In addition to chemometric tools, a few tools are provided for plotting 2D spectra, but these are not intended to replace the functionality typically available on the spectrometer. 'ChemoSpec2D' takes many of its cues from 'ChemoSpec' and tries to create consistent graphical output and to be very user friendly.
License
GPL-3
Depends
R (>= 3.5), ChemoSpecUtils (>= 0.3)
Imports
tools, utils
Suggests
knitr, tinytest, irlba, ThreeWay, multiway, parallel, matrixStats, R.utils, mlrMBO, ParamHelpers, smoof, mlr, lhs, RcppRoll, rmarkdown, pinp, robustbase
URL
BugReports
https://github.com/bryanhanson/ChemoSpec2D/issues
ByteCompile
TRUE
VignetteBuilder
knitr
RoxygenNote
6.1.1
NeedsCompilation
no
Packaged
2019-06-09 17:32:54 UTC; bryanhanson
Author
Bryan A. Hanson [aut, cre] ()
Maintainer
Bryan A. Hanson
Repository
CRAN
Date/Publication
2019-06-09 17:50:02 UTC

install.packages('ChemoSpec2D')

0.3.166

6 days ago

https://github.com/bryanhanson/ChemoSpec2D

Bryan A. Hanson

GPL-3

Depends on

R (>= 3.5), ChemoSpecUtils (>= 0.3)

Imports

tools, utils

Suggests

knitr, tinytest, irlba, ThreeWay, multiway, parallel, matrixStats, R.utils, mlrMBO, ParamHelpers, smoof, mlr, lhs, RcppRoll, rmarkdown, pinp, robustbase

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