Washington University in St. Louis

The Patti Lab
Metabolomics to elucidate novel biochemical mechanisms of disease
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mz.unity

The mz.unity algorithm: defining and detecting complex peak relationships in mass spectral data

R Package

mz.unity is available as an R package on GitHub: nathaniel-mahieu/mz.unity.

Installation

#install.packages("devtools")
devtools::install_github("nathaniel-mahieu/mz.unity")

Usage

library(mz.unity)
relationships = mz.unity.search(A, B, M, ppm, BM.limits)

Examples

Toy data and more examples can be found in the GitHub repository.nathaniel-mahieu/mz.unity

Publication

Mahieu NG, Spalding JL, Gelman S, Patti GJ
Defining and Detecting Complex Peak Relationships in Mass Spectral Data: The mz.unity Algorithm
Anal. Chem, in press, 2016
doi:10.1021/acs.analchem.6b01702

Washington University, Departments of Chemistry, Genetics, and Medicine. Saint Louis, Missouri 63110 USA