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# CITATION file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "ume" in publications use:'
type: software
license: MIT
title: 'ume: Ultrahigh-Resolution Mass Spectrometry Data Evaluation for Complex Organic
  Matter'
version: 1.6.1
doi: 10.1002/rcm.8315
identifiers:
- type: doi
  value: 10.32614/CRAN.package.ume
- type: url
  value: https://ume.awi.de/
- type: url
  value: https://www.awi.de/en/ume
abstract: 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) <https://doi.org/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.
authors:
- family-names: Koch
  given-names: Boris
  email: boris.koch@awi.de
  orcid: https://orcid.org/0000-0002-8453-731X
preferred-citation:
  type: article
  title: 'UltraMassExplorer: a browser-based application for the evaluation of high-resolution
    mass spectrometric data'
  authors:
  - family-names: Leefmann
    given-names: T.
  - family-names: Frickenhaus
    given-names: S.
  - family-names: Koch
    given-names: B.P.
  journal: Rapid Communications in Mass Spectrometry
  year: '2019'
  volume: '33'
  doi: 10.1002/rcm.8315
  start: 193-202
repository: https://cran.r-universe.dev
commit: 4adb3eb2ffe34311080c4e9312245a04e9c3e405
url: https://gitlab.awi.de/bkoch/ume
date-released: '2026-05-09'
contact:
- family-names: Koch
  given-names: Boris
  email: boris.koch@awi.de
  orcid: https://orcid.org/0000-0002-8453-731X
references:
- type: generic
  title: UME Formula Libraries
  authors:
  - family-names: Koch
    given-names: Boris P.
  - family-names: Leefmann
    given-names: Tim
  year: '2025'
  medium: Zenodo
  doi: 10.5281/zenodo.17606457
  url: https://doi.org/10.5281/zenodo.17606457