The ecipex Package
Efficient calculation of fine structure isotope patterns via Fourier transforms of simplex-based elemental models.
|License:||GPL (>= 2)|
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.
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