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.
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Published online February 3, 2006
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Rockwood, A.L., Haimi, P. Efficient calculation of accurate masses of isotopic peaks. The official journal of The American Society for Mass Spectrometry 17, 415–419 (2006). https://doi.org/10.1016/j.jasms.2005.12.001
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DOI: https://doi.org/10.1016/j.jasms.2005.12.001