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/LCMS) based nontargeted analysis. PMD analysis including GlobalStd algorithm and structure/reaction directed analysis. GlobalStd algorithm could found independent peaks in m/zretention 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.
Package details 


Maintainer  Miao YU <[email protected]> 
License  GPL2 
Version  0.1.1 
URL  https://yufree.github.io/pmd 
Package repository  View on GitHub 
Installation 
Install the latest version of this package by entering the following in R:

Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.