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)
Repository: CRAN
LazyData: true
Version: 1.1.1
Date: 2025-04-21
NeedsCompilation: no
Packaged: 2025-04-20 23:07:10 UTC; andreas
Author: Andreas Ipsen [aut, cre] (<https://orcid.org/0000-0002-2566-8811>)
Maintainer: Andreas Ipsen <andreas.b.ipsen@gmail.com>
Date/Publication: 2025-04-21 10:50:02 UTC
Built: R 4.6.0; ; 2026-04-25 18:30:56 UTC; unix
