Efficient calculation of accurate masses of isotopic peaks. Rockwood, A. L and Haimi, P. J Am Soc Mass Spectrom, 17(3):415–419, 2006.
doi  abstract   bibtex   
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.
@Article{rockwood06efficient,
  author    = {Alan L Rockwood and Perttu Haimi},
  title     = {Efficient calculation of accurate masses of isotopic peaks},
  journal   = {J Am Soc Mass Spectrom},
  year      = {2006},
  volume    = {17},
  number    = {3},
  pages     = {415--419},
  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.},
  doi       = {10.1016/j.jasms.2005.12.001},
  file      = {RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:2006/RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:PDF},
  keywords  = {MS; Mass Spectrometry; computational MS; isotope distribution; isotope pattern; simulation; TrACReview},
  owner     = {Sebastian},
  pmid      = {16458531},
  timestamp = {2010.11.08},
}
Downloads: 0