ecipex: Efficient calculation of fine structure isotope patterns via Fourier transforms of simplex-based elemental models

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.

Version: 1.0
Imports: CHNOSZ
Published: 2014-08-09
Author: Andreas Ipsen
Maintainer: Andreas Ipsen <a.ipsen at>
License: GPL-2 | GPL-3 [expanded from: GPL (≥ 2)]
NeedsCompilation: no
CRAN checks: ecipex results


Reference manual: ecipex.pdf
Package source: ecipex_1.0.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
OS X binaries: r-release: ecipex_1.0.tgz, r-oldrel: ecipex_1.0.tgz


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