This is the development version of Rdisop; for the stable release version, see Rdisop.
Decomposition of Isotopic PatternsBioconductor version: Development (3.22)
In high resolution mass spectrometry (HR-MS), the measured masses can be decomposed into potential element combinations (chemical sum formulas). Where additional mass/intensity information of respective isotopic peaks is available, decomposition can take this information into account to better rank the potential candidate sum formulas. To compare measured mass/intensity information with the theoretical distribution of candidate sum formulas, the latter needs to be calculated. This package implements fast algorithms to address both tasks, the calculation of isotopic distributions for arbitrary sum formulas (assuming a HR-MS resolution of roughly 30,000), and the ranked list of sum formulas fitting an observed peak or isotopic peak set.
Author: Anton Pervukhin [aut], Steffen Neumann [aut, cre] ORCID: 0000-0002-7899-7192 , Jan Lisec [ctb] ORCID: 0000-0003-1220-2286 , Miao Yu [ctb], Roberto Canteri [ctb]
Maintainer: Steffen Neumann <sneumann at ipb-halle.de>
Citation (from within R, entercitation("Rdisop")): Installation
To install this package, start R (version "4.5") and enter:
if (!require("BiocManager", quietly = TRUE))
install.packages("BiocManager")
# The following initializes usage of Bioc devel
BiocManager::install(version='devel')
BiocManager::install("Rdisop")
For older versions of R, please refer to the appropriate Bioconductor release.
DocumentationTo view documentation for the version of this package installed in your system, start R and enter:
browseVignettes("Rdisop")Follow Installation instructions to use this package in your R session.
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