MSclassifR: an R package for supervised classification of mass spectra with machine learning methods
Abstract
Motivation: Classification of mass spectra is essential for identifying microorganisms from matrix-assisted laser desorption/ionization-time of flight (MALDI-TOF) mass spectrometry. However, spectrally close organisms remain difficult to identify. In this context, we developed the MSclassifR R package to improve the classification of mass spectra. Its open code strengthens the reproducibility of analyzes in the community.
Results: We applied the functions of our package to raw mass spectra from three different laboratories. The best workflow available in MSclassifR package achieves near 100% accuracy in all three datasets. Thus, MSclassifR constitutes an interesting alternative for reliable MALDI-TOF based diagnosis.
Availability: MSclassifR is freely available online from CRAN repository https://cran.r-project.org/web/packages/MSclassifR/index.html . Two vignettes illustrating how to use the functions of this package from real data sets are also available online to help users.
Origin : Files produced by the author(s)