Efficient calculation of accurate masses of isotopic peaks
- 1 March 2006
- journal article
- research article
- Published by American Chemical Society (ACS)
- Vol. 17 (3) , 415-419
- https://doi.org/10.1016/j.jasms.2005.12.001
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.Keywords
This publication has 7 references indexed in Scilit:
- Isotopic compositions and accurate masses of single isotopic peaksJournal of the American Society for Mass Spectrometry, 2004
- Dissociation of individual isotopic peaks: predicting isotopic distributions of product ions in MSnJournal of the American Society for Mass Spectrometry, 2003
- Reduction of Chemical Formulas from the Isotopic Peak Distributions of High-Resolution Mass SpectraAnalytical Chemistry, 2003
- Ultrahigh-Speed Calculation of Isotope DistributionsAnalytical Chemistry, 1996
- Rapid Calculation of Isotope DistributionsAnalytical Chemistry, 1995
- Calculation of isotope distributions in mass spectrometry. A trivial solution for a non-trivial problemAnalytica Chimica Acta, 1991
- A general approach to calculating isotopic distributions for mass spectrometryInternational Journal of Mass Spectrometry and Ion Physics, 1983