ecipex-package

<p>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.</p>

package

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.

Andreas Ipsen

ecipex

Package:	ecipex
Type:	Package
Version:	1.1.1
Date:	2025-04-21
License:	GPL (>= 2)
LazyLoad:	true

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

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