The ecipex Package

Description

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

Details

Package: ecipex
Type: Package
Version: 1.0
Date: 2014-08-04
License: GPL (>= 2)
LazyLoad: true

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(s)

Andreas Ipsen

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