MSclassifR: Automated Classification of Mass Spectra

Functions to classify mass spectra in known categories, and to determine discriminant mass-to-charge values. It includes easy-to-use functions for preprocessing mass spectra, functions to determine discriminant mass-to-charge values (m/z) from a library of mass spectra corresponding to different categories, and functions to predict the category (species, phenotypes, etc.) associated to a mass spectrum from a list of selected mass-to-charge values. If you use this package in your research, please cite the associated publication (<doi:10.1016/j.eswa.2025.128796>). For a comprehensive guide, additional applications, and detailed examples of using this package, please visit our GitHub repository (<https://github.com/agodmer/MSclassifR_examples>).

Version: 0.4.0
Depends: R (≥ 4.0), cp4p, caret, statmod, MALDIquant, MALDIrppa
Imports: e1071, MALDIquantForeign, mixOmics, reshape2, ggplot2, nnet, dplyr, VSURF, metap, xgboost, glmnet, Boruta, mltools, mclust, stats, limma, car, vita, randomForest
Suggests: knitr, rmarkdown
Published: 2025-07-02
DOI: 10.32614/CRAN.package.MSclassifR
Author: Alexandre Godmer [aut, cre], Quentin Giai Gianetto [aut], Karen Druart [aut]
Maintainer: Alexandre Godmer <alexandre.godmer at aphp.fr>
BugReports: https://github.com/agodmer/MSclassifR_examples/issues
License: GPL (≥ 3)
URL: https://github.com/agodmer/MSclassifR_examples, https://doi.org/10.1016/j.eswa.2025.128796
NeedsCompilation: no
CRAN checks: MSclassifR results

Documentation:

Reference manual: MSclassifR.pdf

Downloads:

Package source: MSclassifR_0.4.0.tar.gz
Windows binaries: r-devel: not available, r-release: MSclassifR_0.3.3.zip, r-oldrel: not available
macOS binaries: r-release (arm64): MSclassifR_0.3.3.tgz, r-oldrel (arm64): MSclassifR_0.3.3.tgz, r-release (x86_64): MSclassifR_0.4.0.tgz, r-oldrel (x86_64): MSclassifR_0.4.0.tgz
Old sources: MSclassifR archive

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