ecipex-package {ecipex}

Efficient Calculation of Fine Structure Isotope Patterns via Fourier Transforms of Simplex-Based Elemental Models

Description

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.

Details

Package:	ecipex
Type:	Package
Version:	1.1
Date:	2020-03-12
License:	GPL (>= 2)
LazyLoad:	true

Author(s)

Andreas Ipsen