Package: ume
Title: Ultrahigh-Resolution Mass Spectrometry Data Evaluation for
        Complex Organic Matter
Version: 1.6.1
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("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://ume.awi.de/,
        https://www.awi.de/en/ume
Depends: R (>= 4.2.0)
Imports: data.table, ggplot2, plotly, vegan, viridis, jsonlite
License: MIT + file LICENSE
Encoding: UTF-8
LazyData: true
LazyDataCompression: xz
RoxygenNote: 7.3.3
Suggests: rmarkdown, pander, knitr, testthat (>= 3.0.0), xml2, pdftools
VignetteBuilder: knitr
Config/testthat/edition: 3
NeedsCompilation: no
Packaged: 2026-06-08 06:35:08 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>), 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>
Repository: https://cran.r-universe.dev
Date/Publication: 2026-05-09 17:16:31 UTC
RemoteUrl: https://github.com/cran/ume
RemoteRef: HEAD
RemoteSha: 4adb3eb2ffe34311080c4e9312245a04e9c3e405