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 and calculation of isotopic gross structures is also supported.

Version:	1.1.1
Imports:	CHNOSZ
Published:	2025-04-21
DOI:	10.32614/CRAN.package.ecipex
Author:	Andreas Ipsen [aut, cre]
Maintainer:	Andreas Ipsen <andreas.b.ipsen at gmail.com>
License:	GPL-2 | GPL-3 [expanded from: GPL (≥ 2)]
NeedsCompilation:	no
CRAN checks:	ecipex results

Documentation:

Reference manual:

ecipex.html , ecipex.pdf

Downloads:

Package source:	ecipex_1.1.1.tar.gz
Windows binaries:	r-devel: ecipex_1.1.1.zip, r-release: ecipex_1.1.1.zip, r-oldrel: ecipex_1.1.1.zip
macOS binaries:	r-release (arm64): ecipex_1.1.1.tgz, r-oldrel (arm64): ecipex_1.1.1.tgz, r-release (x86_64): ecipex_1.1.1.tgz, r-oldrel (x86_64): ecipex_1.1.1.tgz
Old sources:	ecipex archive

Linking:

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