An introduction to erah package

This vignette presents eRah, an R package with an integrated design that allows for an innovative deconvolution of GC–MS chromatograms using multivariate techniques based on blind source separation (BSS), alignment of spectra across samples, and automatic identification of metabolites by spectral library matching. eRah outputs a table with compound names, matching scores and the area of the compound for each sample. eRah is designed in an open-structure, where researchers can integrate different algorithms for each step of the pipeline, i.e., compound deconvolution, alignment, identification or statistical analysis. eRah has been tested with GC-TOF/MS and GC-qTOF/MS (using nominal mass) equipment, and is compatible with different spectral databases. Here, we integrate the downloadable version of the MassBank spectral library for an straightforward identification. If you use the package eRah in your analysis and publications please cite: