Encoding: UTF-8
Package: IsoSpecR
Type: Package
Title: The IsoSpec Algorithm
Version: 2.3.3
Date: 2025-12-07
Authors@R: c(person(given = c("Mateusz", "Krzysztof"),
                      family = "Łącki",
                      role = c("cre", "aut"),
                      email = "matteo.lacki@gmail.com",
                      comment = c(ORCID = "0000-0001-7415-4748")),
               person(given = c("Michał", "Piotr"),
                      family = "Startek",
                      role = "aut",
                      comment = c(ORCID = "0000-0001-5227-3447"))
               )
Maintainer: Mateusz Krzysztof Łącki <matteo.lacki@gmail.com>
Description: 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.
License: BSD_2_clause + file LICENCE
URL: http://matteolacki.github.io/IsoSpec/
Depends: R (>= 3.0.0)
Imports: Rcpp (>= 0.12.0)
Suggests: testthat
LazyData: no
LinkingTo: Rcpp
NeedsCompilation: yes
RoxygenNote: 7.1.1
Packaged: 2026-10-08 08:56:29 UTC; root
Author: Mateusz Krzysztof Łącki [cre, aut] (ORCID:
        <https://orcid.org/0000-0001-7415-4748>), Michał Piotr Startek
        [aut] (ORCID: <https://orcid.org/0000-0001-5227-3447>)
Repository: https://matteolacki.r-universe.dev
Date/Publication: 2025-12-12 09:10:27 UTC
RemoteUrl: https://github.com/cran/IsoSpecR
RemoteRef: HEAD
RemoteSha: 746a09aea52c1a4ce9734e672032d42f9d057889