Package: ecipex
Type: Package
Title: Efficient Calculation of Fine Structure Isotope Patterns via
        Fourier Transforms of Simplex-Based Elemental Models
Authors@R: person(given = "Andreas",
                    family = "Ipsen",
                    role = c("aut", "cre"),
                    email = "andreas.b.ipsen@gmail.com",
                    comment = c(ORCID = "0000-0002-2566-8811"))
Imports: CHNOSZ
Description: Provides a function that quickly computes the fine
        structure isotope patterns of a set of chemical formulas to a
        given degree of accuracy (up to the limit set by errors in
        floating point arithmetic). A data-set comprising the masses
        and isotopic abundances of individual elements is also provided
        and calculation of isotopic gross structures is also supported.
License: GPL (>= 2)
LazyData: true
Version: 1.1.1
Date: 2025-04-21
NeedsCompilation: no
Packaged: 2026-09-24 11:29:10 UTC; root
Author: Andreas Ipsen [aut, cre]
        (<https://orcid.org/0000-0002-2566-8811>)
Maintainer: Andreas Ipsen <andreas.b.ipsen@gmail.com>
Repository: https://cran.r-universe.dev
Date/Publication: 2025-04-21 10:50:02 UTC
RemoteUrl: https://github.com/cran/ecipex
RemoteRef: HEAD
RemoteSha: a84684bd61ef256b6ba31196948d04f42fc8e3f5