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New method calculates accurate masses of isotopic peaks efficiently, suggesting improved computational techniques.
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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Rockwood et al. (2006) studied this question.
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