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.

Author
Andreas Ipsen
Date of publication
2014-08-09 00:32:17
Maintainer
Andreas Ipsen <a.ipsen@swansea.ac.uk>
License
GPL (>= 2)
Version
1.0

View on CRAN

Man pages

ecipex
Calculate fine structure isotope pattern
ecipex-package
The ecipex Package
nistiso
Masses, isotope patterns and nucleon numbers of the elements

Files in this package

ecipex
ecipex/NAMESPACE
ecipex/data
ecipex/data/nistiso.rda
ecipex/R
ecipex/R/ecipex.R
ecipex/MD5
ecipex/DESCRIPTION
ecipex/man
ecipex/man/nistiso.Rd
ecipex/man/ecipex-package.Rd
ecipex/man/ecipex.Rd