Package: ecipex
Type: Package
Title: Efficient Calculation of Fine Structure Isotope Patterns via
        Fourier Transforms of Simplex-Based Elemental Models
Author: Andreas Ipsen
Maintainer: Andreas Ipsen <andreas.b.ipsen@gmail.com>
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
Date: 2020-03-12
NeedsCompilation: no
Packaged: 2020-03-13 12:45:41 UTC; Andreas
Date/Publication: 2020-03-13 23:00:10 UTC
Built: R 4.0.2; ; 2020-07-15 12:31:17 UTC; unix
