Calculate_Isotopic_Distribution

Created: 2013-03-05 17:26:04

This small workflow takes as input a peptide sequence and calculates the elemental composition of the peptide (Calculate_Elemental_Composition). This is then transferred as a numerical vector to the Rshell Calculate_Isotopic_Distribution, that calculates the (integer mass) isotopic distribution using the FFT method. To shift to approximate real masses (or m/z values), transpose the distribution with the difference between the integer and real monoisotopic masses (both easily calculated using integer and exact isotopic masses). The building blocks can be used in any other workflows using the isotopic distribution of peptides or other molecules as measured by mass spectrometry.

The workflow is tested and works in R 2.15.2 with Rserve 0.6.8 for R 2.15.

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