Algorithm for isotope distribution

  1. Does anyone know where I can find a clean algorithm into which the input is the number of atoms of each element in my molecule and number of isotopes of each element present in the molecule, the Ar of each isotope of each element, and the fraction of the element as a whole which that isotope constitutes (e.g. if Cl is in the final compound, I'll input the fact that f[37-Cl]=0.2422 and f[35-Cl]=0.7578); and the output is the Mr of every isotopomer of the molecule and the fractional abundances of each of these isotopomers? Final application is mass spectrometry.
     
    Last edited: Jul 18, 2013
  2. jcsd
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