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.


Reference manual

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install.packages("ecipex")

1.1.1 by Andreas Ipsen, a year ago


Browse source code at https://github.com/cran/ecipex


Authors: Andreas Ipsen [aut, cre]


Documentation:   PDF Manual  


GPL (>= 2) license


Imports CHNOSZ


See at CRAN