TR-2005-12
Computationally Analyzing Mass Spectra of Hydrogen Deuterium Exchange Experiments
Kevin S. Drew. 29 August, 2005.
Communicated by Janos Simon.
Abstract
Hydrogen deuterium exchange (HDX) using Mass Spectrometers (MS) has become a
useful experiment in Proteomics which can probe structural characteristics of
proteins. The data analysis of such experiments can be difficult and
laborious to do by hand. First, peptides of the protein must first be
matched to their corresponding mass spectrum. Second, mass spectra must be
analyzed to determine the amount of deuterium in the peptides. Two computer
algorithms which automate much of the data analysis of HDX experiments are
described. The first, SpectralMatch, matches peptide mass spectra to the
corresponding sequence in the subject protein. The second algorithm, HDXRates,
computes the amount of deuterium in a peptide represented by a given
spectrum. The two algorithms are shown to work on MS data from a quadropole
time of flight mass spectrometer. Runtime analysis are shown for each
algorithm and time trials are shown for implementations of the two algorithms.
Original Document
The original document is available in PDF (uploaded 29 August, 2005 by
Janos Simon).
