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R2DGC (version 1.0.3)

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

Description

Provides functions for aligning 2D gas chromatography mass spectrometry derived metabolite peaks obtained from primary processing and generates an alignment table that allows for a comparison of common peaks across samples and metabolite identification. Publication describing the package in detail is available at the following citation: Ryne C. Ramaker, Emily Gordon, Sara J. Cooper (2017) .

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Install

install.packages('R2DGC')

Monthly Downloads

6

Version

1.0.3

License

MIT + file LICENSE

Maintainer

Ryne Ramaker

Last Published

August 22nd, 2017

Functions in R2DGC (1.0.3)

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.

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

StandardLibrary_030117

Example standard library