Fast Exact Computation of the k Most Abundant Isotope Peaks with Layer-Ordered Heaps
Fast Exact Computation of the k Most Abundant Isotope Peaks with Layer-Ordered Heaps
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DOI：
10.1021/acs.analchem.0c01670
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发表时间：
2020-08-04
影响因子：
7.4
通讯作者：
Serang, Oliver
中科院分区：
文献类型：
--
作者：
Kreitzberg, Patrick;Pennington, Jake;Serang, Oliver
计算化合物的同位素分布对质谱的应用至关重要，特别是随着机器精度的不断提高。在过去的十年中，为此已经创建了一些工具。在本文中，我们提出了一种新的算法来计算化合物中最丰富的kappa同位素峰或总丰度至少为p的最小同位素峰集。该算法使用Serang在笛卡尔积上的最优选择方法。对于大型化合物（如Titin蛋白）和元素有多种同位素的化合物（如钯合金），该方法比目前最先进的方法要快得多。
Computation of the isotopic distribution of compounds is crucial to applications of mass spectrometry, particularly as machine precision continues to improve. In the past decade, several tools have been created for doing so. In this paper we present a novel algorithm for calculating either the most abundant kappa isotopologue peaks of a compound or the minimal set of isotopologue peaks which have a combined total abundance of at least p. The algorithm uses Serang's optimal method of selection on Cartesian products. The method is significantly faster than the state-of-the-art on large compounds (e.g., Titin protein) and on compounds whose elements have many isotopes (e.g., palladium alloys).