Rockwood Alan L, Haimi Perttu
ARUP Institute for Clinical and Experimental Pathology, Salt Lake City, Utah 84108, USA.
J Am Soc Mass Spectrom. 2006 Mar;17(3):415-9. doi: 10.1016/j.jasms.2005.12.001. Epub 2006 Feb 3.
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.
本文提出了一种计算同位素峰精确质量的新方法。它基于将计算分解为一系列二元计算。分子通过一系列这样的计算构建而成。在每一步中，精确质量被计算为贡献峰质量的概率加权和。该方法在计算质量和相对丰度方面都具有计算效率高和准确性高的特点。
