ChemoSpec

Version: 4.4.97

Website

https://cran.r-project.org/web/packages/ChemoSpec/index.html

Description

This CRAN package provides functions for the chemometric analysis of NMR, IR or Raman spectroscopy data. It includes functions for spectral visualisation, peak alignment, HCA, PCA and model-based clustering. It is specifically designed for the analysis of metabolomics data, with the experimental design of treatment and control groups. Data should be in the .csv format with frequency values in the first column and intensity in the second. A standard pipeline would include: spectral inspection, baseline correction, alignment, removal of noise-only frequencies, binning and normalisation.

Functionality

• Preprocessing

Instrument Data Type

• NMR
• IR
• Raman

Approaches

Computer Skills

Medium

Software Type

R Package

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

R

Dependencies

R (≥ 3.1)

Input Formats - Open

.csv (first column intensity values, second column intensity values)

Input Formats - Proprietary

N/A

Published

2014

Last Updated

2017

License

GPL-3

Paper

PMID