szymczak-lab/preprocessHighResMS: Preprocessing of spectra data from high resolution mass spectrometry

Implementation of preprocessing methods for mass spectrometry data generated with direct infusion high resolution technology (e.g. FT-ICR). The input are mass spectra in profile mode stored in the mzML format and the output is a SummarizedExperiment object containing intensity values for predefined metabolites. The package provides functions to define features based on chemical formulas and adducts, to extract the corresponding feature intensities, to filter features based on peak detection characteristics and to assign features to the most probable metabolite. Many of the functions use methods implemented in different CRAN and Bioconductor packages.

install.packages("remotes")
remotes::install_github("szymczak-lab/preprocessHighResMS")