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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 "CompoundDb" in publications use:'
type: software
license: Artistic-2.0
title: 'CompoundDb: Creating and Using (Chemical) Compound Annotation Databases'
version: 1.9.4
doi: 10.3390/metabo12020173
identifiers:
- type: doi
  value: 10.32614/CRAN.package.CompoundDb
abstract: CompoundDb provides functionality to create and use (chemical) compound
  annotation databases from a variety of different sources such as LipidMaps, HMDB,
  ChEBI or MassBank. The database format allows to store in addition MS/MS spectra
  along with compound information. The package provides also a backend for Bioconductor's
  Spectra package and allows thus to match experimetal MS/MS spectra against MS/MS
  spectra in the database. Databases can be stored in SQLite format and are thus portable.
authors:
- family-names: Stanstrup
  given-names: Jan
  email: stanstrup@gmail.com
  orcid: https://orcid.org/0000-0003-0541-7369
- family-names: Rainer
  given-names: Johannes
  email: johannes.rainer@eurac.edu
  orcid: https://orcid.org/0000-0002-6977-7147
- family-names: Gine
  given-names: Roger
  email: alrgibe9@gmail.com
  orcid: https://orcid.org/0000-0003-0288-9619
- family-names: Vicini
  given-names: Andrea
  email: andrea.vicini@eurac.edu
  orcid: https://orcid.org/0000-0001-9438-6909
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
    email: stanstrup@gmail.com
    orcid: https://orcid.org/0000-0003-0541-7369
  - 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
  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/CompoundDb
commit: 53c2f362a053f6069355e589a0ff54658fc3f2f3
url: https://github.com/RforMassSpectrometry/CompoundDb
contact:
- family-names: Rainer
  given-names: Johannes
  email: johannes.rainer@eurac.edu
  orcid: https://orcid.org/0000-0002-6977-7147