Multiple Peak Alignment for 2D Gas Chromatography Mass Spectrometry Metabolomics Analysis


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Documentation for package ‘R2DGC’ version 1.0.3

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ConsensusAlign Takes a vector of paths to input files and aligns common metabolites into a final table. Will also identify metabolites if a reference library is provided
FindProblemIons This function scans over a range of potential ions and looks for ions that are not present in any peak or are common enough to decrease alignment quality. Can use as input to the consensus align function to avoid including these ions during alignment to speed up processing time and improve alignments
MakeReference This function takes input chromatof files from metabolite standards and parses them into a dataframe of retention time indexed standards that can be used as an input for ConsensusAlign function
PrecompressFiles This function is an optional pre-prossessing step before running consensus align to identify peaks that likely need to be combined prior to running consensus align and will perform a rough combine of these peaks depending on the quant method as an output.
StandardLibrary_030117 Example standard library