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2005 IEEE Computational Systems Bioinformatics Conference (CSB'05)
Peptide Charge State Determination for Low-Resolution Tandem Mass Spectra
Stanford, California
August 08-August 11
ISBN: 0-7695-2344-7
Aaron A. Klammer, University of Washington
Christine C. Wu, University of Colorado
Michael J. MacCoss, University of Washington
William Stafford Noble, University of Washington

Mass spectrometry is a particularly useful technology for the rapid and robust identification of peptides and proteins in complex mixtures. Peptide sequences can be identified by correlating their observed tandem mass spectra (MS/MS) with theoretical spectra of peptides from a sequence database. Unfortunately, to perform this search the charge of the peptide must be known, and current chargestate- determination algorithms only discriminate singlyfrom multiply-charged spectra: distinguishing +2 from +3, for example, is unreliable. Thus, search software is forced to search multiply-charged spectra multiple times.

To minimize this inefficiency, we present a support vector machine (SVM) that quickly and reliably classifies multiplycharged spectra as having either a +2 or +3 precursor peptide ion. By classifying multiply-charged spectra, we obtain a 40% reduction in search time while maintaining an average of 99% of peptide and 99% of protein identifications originally obtained from these spectra.

Index Terms:
mass spectrometry, proteomics, charge state, machine learning, support vector machine
Citation:
Aaron A. Klammer, Christine C. Wu, Michael J. MacCoss, William Stafford Noble, "Peptide Charge State Determination for Low-Resolution Tandem Mass Spectra," csb, pp.175-185, 2005 IEEE Computational Systems Bioinformatics Conference (CSB'05), 2005
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