MS-Simulator: predicting y-ion intensities for peptides with two charges based on the intensity ratio of neighboring ions

J Proteome Res. 2012 Sep 7;11(9):4509-16. doi: 10.1021/pr300235v. Epub 2012 Jul 31.

Abstract

For the identification of peptides with tandem mass spectrometry (MS/MS), many software tools rely on the comparison between an experimental spectrum and a theoretically predicted spectrum. Consequently, the accurate prediction of the theoretical spectrum from a peptide sequence can potentially improve the peptide identification performance and is an important problem for mass spectrometry based proteomics. In this study a new approach, called MS-Simulator, is presented for predicting the y-ion intensities in the spectrum of a given peptide. The new approach focuses on the accurate prediction of the relative intensity ratio between every two adjacent y-ions. The theoretical spectrum can then be derived from these ratios. The prediction of a ratio is a closed-form equation that involves up to five consecutive amino acids nearby the two y-ions and the two peptide termini. Compared with another existing spectrum prediction tool MassAnalyzer, the new approach not only simplifies the computation, but also improves the prediction accuracy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Animals
  • Computer Simulation
  • Databases, Protein
  • Humans
  • Ions / chemistry
  • Mass Spectrometry / methods*
  • Models, Chemical*
  • Peptide Fragments / chemistry*
  • Proteins / chemistry
  • Sequence Analysis, Protein

Substances

  • Ions
  • Peptide Fragments
  • Proteins