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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 "nontargetData" in publications use:'
type: software
license: GPL-3.0-only
title: 'nontargetData: Quantized simulation data of isotope pattern centroids'
version: '1.1'
doi: 10.32614/CRAN.package.nontargetData
abstract: Data sets for isotope pattern grouping of LC-HRMS peaks with package nontarget.
  Based on a vast set of unique PubChem molecular formulas, quantized (a) m/z, (b)
  m/z differences, (c) intensity ratios and (d) marker centroids of simulated centroid
  pairs are listed for different instrument resolutions.
authors:
- family-names: Loos
  given-names: Martin
  email: Martin.Loos@eawag.ch
- family-names: Corona
  given-names: Francesco
repository: https://rickhelmus.r-universe.dev
commit: 75b2a92cd549f72cc71dfe7b86bd42947d62f2c4
date-released: '2014-07-22'
contact:
- family-names: Loos
  given-names: Martin
  email: Martin.Loos@eawag.ch