Rockwood Alan L, Van Orman Jordan R, Dearden David V
ARUP Institute for Clinical and Experimental Pathology, Salt Lake City, Utah 84108, USA.
J Am Soc Mass Spectrom. 2004 Jan;15(1):12-21. doi: 10.1016/j.jasms.2003.08.011.
This paper presents and proves an algorithm to calculate the isotopic composition of individual (nominal) isotopic peaks. From this information one can calculate the accurate masses of isotopic peaks. This opens the way to use accurate mass measurements to determine chemical compositions of compounds using non-mono-isotopic peaks. The algorithm is computationally efficient and rigorously correct in the absence of roundoff error. Highly effective error correction strategies are described to detect and correct computational errors arising in practical calculations. Results from theoretical calculations of isotopic masses for a krypton inclusion complex agreed well with experimental measurements.
本文提出并证明了一种计算单个（标称）同位素峰同位素组成的算法。根据这些信息可以计算出同位素峰的精确质量。这为利用精确质量测量通过非单同位素峰来确定化合物的化学组成开辟了道路。该算法计算效率高，在不存在舍入误差的情况下严格正确。文中描述了高效的误差校正策略，以检测和校正实际计算中出现的计算误差。氪包合物同位素质量的理论计算结果与实验测量结果吻合良好。
