Peptide charge state determination for low-resolution tandem mass spectra

Proc IEEE Comput Syst Bioinform Conf. 2005:175-85. doi: 10.1109/csb.2005.44.

Abstract

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.

Publication types

  • Evaluation Study

MeSH terms

  • Algorithms
  • Artificial Intelligence
  • Computer Simulation
  • Mass Spectrometry / methods*
  • Models, Chemical*
  • Pattern Recognition, Automated / methods*
  • Peptide Mapping / methods*
  • Peptides / chemistry*
  • Reproducibility of Results
  • Sensitivity and Specificity
  • Sequence Alignment / methods*
  • Sequence Analysis, Protein / methods*
  • Static Electricity

Substances

  • Peptides