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.
||Andreas Ipsen <andreas.b.ipsen at gmail.com>
||GPL-2 | GPL-3 [expanded from: GPL (≥ 2)]
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