Package: pmd
Type: Package
Title: Paired Mass Distance Analysis for GC/LC-MS Based Non-Targeted
        Analysis
Version: 0.1.5
Date: 2019-08-21
Authors@R: person(given = "Miao", family = "YU",
        role = c("aut", "cre"), 
        email = "yufreecas@gmail.com",
        comment = c(ORCID = "0000-0002-2804-6014"))
Maintainer: Miao YU <yufreecas@gmail.com>
Description: 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.
URL: https://yufree.github.io/pmd
BugReports: https://github.com/yufree/pmd/issues
License: GPL-2
Encoding: UTF-8
LazyData: true
Suggests: knitr, enviGCMS, igraph
VignetteBuilder: knitr
biocViews:
Depends: R (>= 3.5.0)
Imports: RColorBrewer, shiny, rmarkdown, rcdk, stats, utils
RoxygenNote: 6.1.1
NeedsCompilation: no
Packaged: 2019-08-22 15:23:53 UTC; yum14
Author: Miao YU [aut, cre] (<https://orcid.org/0000-0002-2804-6014>)
Repository: CRAN
Date/Publication: 2019-08-22 15:50:02 UTC
Built: R 4.0.0; ; 2020-04-10 08:37:13 UTC; windows
