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.

Package details

AuthorAndreas Ipsen
MaintainerAndreas Ipsen <>
LicenseGPL (>= 2)
Package repositoryView on CRAN
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ecipex documentation built on March 26, 2020, 7:17 p.m.