De novo correction of mass measurement error in low resolution tandem MS spectra for shotgun proteomics

J Am Soc Mass Spectrom. 2012 Dec;23(12):2075-82. doi: 10.1007/s13361-012-0482-z. Epub 2012 Sep 25.

Abstract

We report an algorithm designed for the calibration of low resolution peptide mass spectra. Our algorithm is implemented in a program called FineTune, which corrects systematic mass measurement error in 1 min, with no input required besides the mass spectra themselves. The mass measurement accuracy for a set of spectra collected on an LTQ-Velos improved 20-fold from -0.1776 ± 0.0010 m/z to 0.0078 ± 0.0006 m/z after calibration (avg ± 95 % confidence interval). The precision in mass measurement was improved due to the correction of non-linear variation in mass measurement accuracy across the m/z range.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Calibration
  • Models, Molecular
  • Peptide Fragments / chemistry
  • Peptide Mapping / methods*
  • Proteomics / methods*
  • Saccharomyces cerevisiae Proteins / chemistry
  • Sensitivity and Specificity
  • Tandem Mass Spectrometry / methods*
  • Tandem Mass Spectrometry / standards

Substances

  • Peptide Fragments
  • Saccharomyces cerevisiae Proteins