yufree/pmd: Paired Mass Distance Analysis for GC/LC-MS Based Non-Targeted Analysis

Paired mass distance (PMD) analysis proposed in Yu, Olkowicz and Pawliszyn (2018) <doi:10.1016/j.aca.2018.10.062> for gas/liquid chromatography–mass spectrometry (GC/LC-MS) based non-targeted analysis. PMD analysis including GlobalStd algorithm and structure/reaction directed analysis. GlobalStd algorithm could found independent peaks in m/z-retention time profiles based on retention time hierarchical cluster analysis and frequency analysis of paired mass distances within retention time groups. Structure directed analysis could be used to find potential relationship among those independent peaks in different retention time groups based on frequency of paired mass distances. A GUI for PMD analysis is also included as a 'shiny' application.

Getting started

Package details

MaintainerMiao YU <[email protected]>
LicenseGPL-2
Version0.1.1
URL https://yufree.github.io/pmd
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("devtools")
library(devtools)
install_github("yufree/pmd")
yufree/pmd documentation built on Nov. 8, 2018, 10:47 p.m.