Efficient calculation of accurate masses of isotopic peaks

J Am Soc Mass Spectrom. 2006 Mar;17(3):415-9. doi: 10.1016/j.jasms.2005.12.001. Epub 2006 Feb 3.

Abstract

This paper presents a new method for calculating accurate masses of isotopic peaks. It is based on breaking the calculation into a binary series of calculations. The molecule is built up by a series of such calculations. At each step the accurate masses are calculated as a probability weighted sum of the masses of the contributing peaks. The method is computationally efficient and accurate for both mass and relative abundance.

Publication types

  • Comparative Study
  • Evaluation Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Mass Spectrometry / methods*
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Weight*
  • Radioisotopes / analysis*
  • Radioisotopes / chemistry*
  • Reproducibility of Results
  • Sensitivity and Specificity

Substances

  • Radioisotopes