Metabolomics and Spectral Data Analysis and Mining

Provides a set of methods for metabolomics data analysis, including data loading in different formats, pre-processing, metabolite identification, univariate and multivariate data analysis, machine learning and feature selection. Case studies can be found on the website: .


Reference manual

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1.0 by Christopher Costa, 2 years ago

Browse source code at

Authors: Christopher Costa <>, Marcelo Maraschin <>, Miguel Rocha <>

Documentation:   PDF Manual  

GPL (>= 2) license

Imports compare, hyperSpec, ChemoSpec, baseline, rgl, Metrics, GGally, ggplot2, ellipse, ggdendro, caret, pls, pcaPP, RColorBrewer, grid, methods, qdap, MASS, scatterplot3d, xcms, MAIT, genefilter, impute

See at CRAN