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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 "MetaboAnnotation" in publications use:'
type: software
license: Artistic-2.0
title: 'MetaboAnnotation: Utilities for Annotation of Metabolomics Data'
version: 1.9.1
doi: 10.3390/metabo12020173
identifiers:
- type: doi
  value: 10.32614/CRAN.package.MetaboAnnotation
abstract: High level functions to assist in annotation of (metabolomics) data sets.
  These include functions to perform simple tentative annotations based on mass matching
  but also functions to consider m/z and retention times for annotation of LC-MS features
  given that respective reference values are available. In addition, the function
  provides high-level functions to simplify matching of LC-MS/MS spectra against spectral
  libraries and objects and functionality to represent and manage such matched data.
authors:
- family-names: Witting
  given-names: Michael
  email: michael.witting@helmholtz-muenchen.de
  orcid: https://orcid.org/0000-0002-1462-4426
- family-names: Rainer
  given-names: Johannes
  email: Johannes.Rainer@eurac.edu
  orcid: https://orcid.org/0000-0002-6977-7147
- family-names: Vicini
  given-names: Andrea
  email: andrea.vicini@eurac.edu
  orcid: https://orcid.org/0000-0001-9438-6909
- family-names: Huber
  given-names: Carolin
  email: carolin-elisabeth.huber@ufz.de
  orcid: https://orcid.org/0000-0002-9355-8948
- family-names: Louail
  given-names: Philippine
  email: philippine.louail@eurac.edu
  orcid: https://orcid.org/0009-0007-5429-6846
preferred-citation:
  type: article
  title: A Modular and Expandable Ecosystem for Metabolomics Data Annotation in R
  authors:
  - family-names: Rainer
    given-names: Johannes
    email: Johannes.Rainer@eurac.edu
    orcid: https://orcid.org/0000-0002-6977-7147
  - family-names: Vicini
    given-names: Andrea
    email: andrea.vicini@eurac.edu
    orcid: https://orcid.org/0000-0001-9438-6909
  - family-names: Salzer
    given-names: Liesa
  - family-names: Stanstrup
    given-names: Jan
  - family-names: Badia
    given-names: Josep M.
  - family-names: Neumann
    given-names: Steffen
  - family-names: Stravs
    given-names: Michael A.
  - family-names: Verri Hernandes
    given-names: Vinicius
  - family-names: Gatto
    given-names: Laurent
  - family-names: Gibb
    given-names: Sebastian
  - family-names: Witting
    given-names: Michael
    email: michael.witting@helmholtz-muenchen.de
    orcid: https://orcid.org/0000-0002-1462-4426
  journal: Metabolites
  year: '2022'
  doi: 10.3390/metabo12020173
  url: https://www.mdpi.com/2218-1989/12/2/173
  volume: '12'
  start: '173'
repository: https://rformassspectrometry.r-universe.dev
repository-code: https://github.com/RforMassSpectrometry/MetaboAnnotation
commit: b96137d03b1e1625292d51f7aaace9c222f0f7f1
url: https://github.com/RforMassSpectrometry/MetaboAnnotation
contact:
- family-names: Rainer
  given-names: Johannes
  email: Johannes.Rainer@eurac.edu
  orcid: https://orcid.org/0000-0002-6977-7147