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
Repository: https://bioc.r-universe.dev
Date/Publication: 2026-04-28 12:32:37 UTC
RemoteUrl: https://github.com/bioc/Rdisop
RemoteRef: HEAD
RemoteSha: 7dc52a1ebd79c31cd8b92f986064b4291addb193
NeedsCompilation: yes
Packaged: 2026-06-23 15:49:21 UTC; root
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>