Description

Consensus integration bound analysis of chromatographic (or general time series) data.

Warpgroup is an R package for processing chromatography-mass spectrometry data (or general time series data). Warpgroup implements:

• Chromatogram subregion detection
• Consensus integration bound determination
• Accurate missing value integration

R Package

Warpgroup is available as an R package on GitHub: nathaniel-mahieu/warpgroup

Installation

#install.packages(“devtools”)
devtools::install_github(“nathaniel-mahieu/warpgroup”)

Usage

library(warpgroup)
warpgroup.bounds = warpgroup(peak.bounds, eic.matrix, sc.aligned.lim = 8)

Examples

Toy data and more examples can be found in the GitHub repository: nathaniel-mahieu/warpgroup

Publication

Mahieu NG, Spalding JL, Patti GJ
Warpgroup: Increased Precision of Metabolomic Data Processing by Consensus Integration Bound Analysis
Bioinformatics, 32(2), 268-275, 2016
doi:10.1093/bioinformatics/btv564

Supporting Data

Data supporting the publication can be downloaded from here. It includes 22 datasets, 11 HILIC and 11 reversed phase. Supporting Data