Rodriguez, J., Gomez-Cano, L., Grotewold, E., de Leon, N. Normalizing and Correcting Variable and Complex LC–MS Metabolomic Data with the R Package pseudoDrift. Metabolites 2022, 12, 435. (https://doi.org/10.3390/metabo12050435)
pseudoDrift is a tool for metabolomics peak area simulation and signal drift correction, along with functionality for outlier identification when replicates are present in the data. Simulation is performed using real m/z values obtained from database .SDF files such as those available from the MassBank of North America MoNA
You can install the development version from GitHub with:
# install.packages("remotes")
remotes::install_github("jrod55/pseudoDrift")For a tutorial, see File S1 in the supplementary materials of the publication, available here: https://www.mdpi.com/article/10.3390/metabo12050435/s1