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J Am Soc Mass Spectrom. 2006 Mar;17(3):415-9. Epub 2006 Feb 3.

Efficient calculation of accurate masses of isotopic peaks.

Author information

1
ARUP Institute for Clinical and Experimental Pathology, Salt Lake City, Utah 84108, USA. rockwoal@aruplab.com

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.

PMID:
16458531
DOI:
10.1016/j.jasms.2005.12.001
[Indexed for MEDLINE]
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