Package: ume
Title: Ultrahigh-Resolution Mass Spectrometry Data Evaluation for
        Complex Organic Matter
Version: 1.7.1
Authors@R: c(
    person("Boris", "Koch",
           email = "boris.koch@awi.de",
           role = c("aut", "cre"),
           comment = c(ORCID = "0000-0002-8453-731X")),
    person("Stephan", "Frickenhaus",
           role = "ctb",
           comment = c(ORCID = "0000-0002-0356-9791")),
    person("Shuxian", "Gao",
           role = "ctb",
           comment = c(ORCID = "0009-0004-7819-7525")),
    person("Oliver", "Lechtenfeld",
           role = "ctb",
           comment = c(ORCID = "0000-0001-5313-6014")),
    person("Tim", "Leefmann",
           role = "ctb",
           comment = c(ORCID = "0000-0002-5784-8657")),
    person("Fabian", "Moye",
           role = "ctb",
           comment = c(ORCID = "0000-0002-4632-5033"))
           )
Description: Provides tools for assigning molecular formulas from exact
        masses obtained by ultrahigh-resolution mass spectrometry. The
        methodology follows the workflow described in Leefmann et al.
        (2019) <doi:10.1002/rcm.8315>. The package supports the
        inspection, filtering and visualization of molecular formula
        data and includes utilities for calculating common molecular
        parameters (e.g., double bond equivalents, DBE). A graphical
        user interface is available via the 'shiny'-based 'ume'
        application.
URL: https://gitlab.awi.de/bkoch/ume, https://github.com/boriskoch/ume,
        https://doi.org/10.5281/zenodo.20108477,
        https://www.awi.de/en/ume
Depends: R (>= 4.2.0)
Imports: data.table, ggplot2 (>= 3.5.0), plotly, vegan, viridis,
        jsonlite
License: MIT + file LICENSE
Encoding: UTF-8
LazyData: true
LazyDataCompression: xz
Roxygen: list(markdown = TRUE)
Suggests: rmarkdown, knitr, testthat (>= 3.0.0), xml2, pdftools,
        KEGGREST, zCompositions
VignetteBuilder: knitr
Config/testthat/edition: 3
Config/roxygen2/version: 8.0.0
RoxygenNote: 8.0.0
Config/pak/sysreqs: cmake make libicu-dev libuv1-dev libssl-dev
Repository: https://boriskoch.r-universe.dev
Date/Publication: 2026-07-13 20:38:37 UTC
RemoteUrl: https://github.com/boriskoch/ume
RemoteRef: HEAD
RemoteSha: e59b8eb447e140c8c3c4e4349eace4786fe380b0
NeedsCompilation: no
Packaged: 2026-07-15 09:49:39 UTC; root
Author: Boris Koch [aut, cre] (ORCID: <https://orcid.org/0000-0002-8453-731X>),
  Stephan Frickenhaus [ctb] (ORCID:
    <https://orcid.org/0000-0002-0356-9791>),
  Shuxian Gao [ctb] (ORCID: <https://orcid.org/0009-0004-7819-7525>),
  Oliver Lechtenfeld [ctb] (ORCID:
    <https://orcid.org/0000-0001-5313-6014>),
  Tim Leefmann [ctb] (ORCID: <https://orcid.org/0000-0002-5784-8657>),
  Fabian Moye [ctb] (ORCID: <https://orcid.org/0000-0002-4632-5033>)
Maintainer: Boris Koch <boris.koch@awi.de>