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., 88(18), 9037-9046, 2016