Efficient calculation of accurate masses of isotopic peaks

Articles

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.

Supplementary material

13361_2011_170300415_MOESM1_ESM.zip (143 kb)
Supplementary material, approximately 146 KB.
13361_2011_170300415_MOESM2_ESM.zip (157 kb)
Supplementary material, approximately 161 KB.

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Copyright information

© American Society for Mass Spectrometry 2006

Authors and Affiliations

  1. 1.ARUP Institute for Clinical and Experimental PathologySalt Lake CityUSA
  2. 2.Department of Biochemistry, Institute of BiomedicineUniversity of Helsinki HelsinkiFinland

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