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.

Install the latest version of this package by entering the following in R:
install.packages("ecipex")
AuthorAndreas Ipsen
Date of publication2014-08-09 00:32:17
MaintainerAndreas Ipsen <a.ipsen@swansea.ac.uk>
LicenseGPL (>= 2)
Version1.0

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Files

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

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

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