A general approach to calculating isotopic distributions for mass spectrometry

Fundamental principles for obtaining mass spectral isotopic distributions are applied to a general computer program which can be used to calculate and present in tabular and graphic form the isotopic contributions for any molecular formula. A unique feature is the retention of the isotopic distribution, exact mass, and absolute abundance for all individual peaks at each mass. Special considerations have been made for the large number of isotopic combinations which occur for many higher mass compounds. The computer program accepts the input of a molecular formula followed by interactive input of a number of parameters which affect the final presentation of the theoretical distribution profile.