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: 2026-05-09 15:04:24 UTC; bokoc
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: CRAN
Date/Publication: 2026-05-09 16:00:02 UTC
Built: R 4.5.2; ; 2026-05-09 18:40:47 UTC; unix
