Calculation of Isotope Distributions

The polynomial approach is the logical expansion of the binomial approach. It is useful for the calculation of isotopic distributions of polyisotopic elements or for formulas composed of several non-monoisotopic elements. [2,14] In general, the isotopic distribution of a molecule can be described by a product of polynominals... 

Kubinyi, H. Calculation of Isotope Distributions in Mass Spectrometry. A Trivial Solution for a Non-Trivial Problem. Anal. Chim. Acta 1991, 247, 107-119. 

Rockwood, A.L. and VanOrden, S.L. (1996) Ultrahigh-speed calculation of isotope distributions. Anal. Chem., 68 (13), 2027-30. 

Palmblad, M., Buijs, J., Hakansson, P. (2001) Automatic aneilysis of hydrogen/deuterium exchange mass spectra of peptides and proteins using calculations of isotopic distributions. J Am Soc Mass Spectrom, 12(11), 1153-1162. 

Calculation of isotope distributions based on precise masses gains importance in two cases. One is for large molecules, where the true mass differs considerably from the nominal mass. Several algorithms have been proposed for calculation of precise mass isotope distributions [253,254,255]. The second is for high resolution instruments such as Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap MS that are capable of resolving isotope fine structure, such that individual isotope peaks are seen for certain elements (e.g. S). The R package isopat implements the theory... 

A. Rockwood, S. Van Orden, and R. Smith. Rapid calculation of isotope distributions. AnaL Chem., 67 2699-2704,1995. 

H. Kubinyi, Calculation of isotope distributions in mass spectrometry. A trivial solution for a non-trivial problem, Anal. Chim. Acta 1991,247, 107. 

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