Package: Rdisop
Title: Decomposition of Isotopic Patterns
Version: 1.73.0
Date: 2026-02-23
Authors@R: 
    c(
        person("Anton", "Pervukhin", , "apervukh@minet.uni-jena.de", role = c("aut")),
        person("Steffen", "Neumann", , "sneumann@ipb-halle.de", role = c("aut", "cre"), comment = c(ORCID = "0000-0002-7899-7192")),
        person("Jan", "Lisec", , "jan.lisec@bam.de", role = c("ctb"), comment = c(ORCID = "0000-0003-1220-2286")),
        person("Miao", "Yu", , "yufreecas@gmail.com", role = c("ctb")),
	    person("Roberto", "Canteri", , , role = c("ctb"))
    )
Description: 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.
Depends: R (>= 2.10), Rcpp
LinkingTo: Rcpp
Suggests: knitr, rmarkdown, testthat (>= 3.0.0)
SystemRequirements: None
License: GPL-2
StagedInstalll: no
URL: https://github.com/sneumann/Rdisop
BugReports: https://github.com/sneumann/Rdisop/issues/new
biocViews: ImmunoOncology, MassSpectrometry, Metabolomics
Config/testthat/edition: 3
Encoding: UTF-8
Language: en-US
VignetteBuilder: knitr
RoxygenNote: 7.3.2
LazyData: true
git_url: https://git.bioconductor.org/packages/Rdisop
git_branch: devel
git_last_commit: 7dc52a1
git_last_commit_date: 2026-04-28
Repository: Bioconductor 3.24
Date/Publication: 2026-05-18
NeedsCompilation: yes
Packaged: 2026-05-18 23:09:48 UTC; biocbuild
Author: Anton Pervukhin [aut],
  Steffen Neumann [aut, cre] (ORCID:
    <https://orcid.org/0000-0002-7899-7192>),
  Jan Lisec [ctb] (ORCID: <https://orcid.org/0000-0003-1220-2286>),
  Miao Yu [ctb],
  Roberto Canteri [ctb]
Maintainer: Steffen Neumann <sneumann@ipb-halle.de>
Built: R 4.6.0; aarch64-apple-darwin23; 2026-05-19 05:05:04 UTC; unix
