# --------------------------------------------
# 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 "IsoSpecR" in publications use:'
type: software
license: BSD-2-Clause
title: 'IsoSpecR: The IsoSpec Algorithm'
version: 2.3.3
doi: 10.1021/acs.analchem.0c00959
identifiers:
- type: doi
  value: 10.32614/CRAN.package.IsoSpecR
abstract: 'IsoSpec is a fine structure calculator used for obtaining the most probable
  masses of a chemical compound given the frequencies of the composing isotopes and
  their masses. It finds the smallest set of isotopologues with a given probability.
  The probability is assumed to be that of the product of multinomial distributions,
  each corresponding to one particular element and parametrized by the frequencies
  of finding these elements in nature. These numbers are supplied by IUPAC - the International
  Union of Pure and Applied Chemistry. See: Lacki, Valkenborg, Startek (2020) <DOI:10.1021/acs.analchem.0c00959>
  and Lacki, Startek, Valkenborg, Gambin (2017) <DOI:10.1021/acs.analchem.6b01459>
  for the description of the algorithms used.'
authors:
- family-names: Łącki
  given-names: Mateusz Krzysztof
  email: matteo.lacki@gmail.com
  orcid: https://orcid.org/0000-0001-7415-4748
- family-names: Startek
  given-names: Michał Piotr
  orcid: https://orcid.org/0000-0001-5227-3447
preferred-citation:
  type: article
  title: 'IsoSpec2: Ultrafast Fine Structure Calculator'
  authors:
  - name: Mateusz K. Łącki
  - name: Dirk Valkenborg
  - name: Michał Startek
  year: '2020'
  journal: Analytical Chemistry
  volume: '92'
  issue: '14'
  doi: 10.1021/acs.analchem.0c00959
  url: https://doi.org/10.1021/acs.analchem.0c00959
  notes: 'Mateusz K. Łącki, Dirk Valkenborg, Michał Startek (2020). IsoSpec2: Ultrafast
    Fine Structure Calculator Analytical Chemistry, Published online ahead of print
    URL https://doi.org/10.1021/acs.analchem.0c00959'
  start: 9472-9475
repository: https://matteolacki.r-universe.dev
commit: 746a09aea52c1a4ce9734e672032d42f9d057889
url: http://matteolacki.github.io/IsoSpec/
date-released: '2025-12-07'
contact:
- family-names: Łącki
  given-names: Mateusz Krzysztof
  email: matteo.lacki@gmail.com
  orcid: https://orcid.org/0000-0001-7415-4748
references:
- type: article
  title: 'IsoSpec: Hyperfast Fine Structure Calculator'
  authors:
  - name: Mateusz K. Łącki
  - name: Michał Startek
  - name: Dirk Valkenborg
  - name: Anna Gambin
  journal: Analytical Chemistry
  year: '2017'
  volume: '89'
  issue: '6'
  url: https://doi.org/10.1021/acs.analchem.6b01459
  notes: 'Mateusz K. Łącki, Michał Startek, Dirk Valkenborg, Anna Gambin (2017). IsoSpec:
    Hyperfast Fine Structure Calculator. Analytical Chemistry 89(6), 3272-3277. URL
    https://doi.org/10.1021/acs.analchem.6b01459'
  start: 3272-3277
  doi: 10.1021/acs.analchem.6b01459