Simulate_Mass_Spectrum

Created: 2013-03-12 13:58:21

This 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 Simulate_Mass_Spectrum, that calculates the isotopic distribution using the FFT method and convolutes the theoretical (infinite resolution) distribution with a Gaussian peak shape. 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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