R package IPPD: Isotopic peak pattern deconvolution for Protein Mass Spectrometry by template matching. The package provides functionality to extract isotopic peak patterns from raw mass spectra. This is done by fitting a large set of template basis functions to the raw spectrum using either nonnegative least squares or least absolute deviation fittting. The package offers a flexible function which tries to estimate model parameters in a way tailored to the peak shapes in the data. The package also provides functionality to process LCMS runs.
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References in zbMATH (referenced in 1 article )
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- Laurent Gatto, Andy Christoforou: Using R and Bioconductor for proteomics data analysis (2013) arXiv