Description

Defining and detecting complex peak relationships in mass spectrometry data.

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