CRAN/E | ChemoSpec

ChemoSpec

Exploratory Chemometrics for Spectroscopy

Installation

About

A collection of functions for top-down exploratory data analysis of spectral data including nuclear magnetic resonance (NMR), infrared (IR), Raman, X-ray fluorescence (XRF) and other similar types of spectroscopy. Includes functions for plotting and inspecting spectra, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. Robust methods appropriate for this type of high-dimensional data are available. ChemoSpec is designed for structured experiments, such as metabolomics investigations, where the samples fall into treatment and control groups. Graphical output is formatted consistently for publication quality plots. ChemoSpec is intended to be very user friendly and to help you get usable results quickly. A vignette covering typical operations is available.

bryanhanson.github.io/ChemoSpec/
Bug report File report

Key Metrics

Version 6.1.10
R ≥ 3.5
Published 2024-02-03 77 days ago
Needs compilation? no
License GPL-3
CRAN checks ChemoSpec results

Downloads

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Maintainer

Maintainer

Bryan A. Hanson

hanson@depauw.edu

Authors

Bryan A. Hanson

aut / cre

Mike Bostock

cph / ctb

(author of the d3.js library used by plotSpectraJS, http://d3js.org)

Matt Keinsley

ctb

(author of initial AOV-PCA code)

Tejasvi Gupta

ctb

(author of ggplot2 and plotly graphics)

Material

README
NEWS
Reference manual
Package source

In Views

ChemPhys
Omics

Vignettes

An R Package for Chemometric Analysis of Spectra (NMR, IR etc

macOS

r-release

arm64

r-oldrel

arm64

r-release

x86_64

Windows

r-devel

x86_64

r-release

x86_64

r-oldrel

x86_64

Old Sources

ChemoSpec archive

Depends

R ≥ 3.5
ChemoSpecUtils ≥ 1.0

Imports

stats
utils
grDevices
reshape2
readJDX ≥ 0.6
patchwork
ggplot2
plotly
magrittr

Suggests

IDPmisc
knitr
js
NbClust
clusterCrit
lattice
baseline
mclust
pls
R.utils
RColorBrewer
seriation
MASS
grid
pcaPP
jsonlite
signal
speaq
tinytest
elasticnet
irlba
rmarkdown
bookdown
chemometrics
hyperSpec
amap
gsubfn
roxut

Reverse Imports

ir

Reverse Suggests

AlpsNMR
ChemoSpecUtils
LearnPCA