Fast exact computation of the $k$ most abundant isotope peaks with layer-ordered heaps
Abstract
The theoretical computation of isotopic distribution of compounds is crucial in many important applications of mass spectrometry, especially as machine precision grows. A considerable amount of good tools have been created in the last decade for doing so. In this paper we present a novel algorithm for calculating the top peaks of a given compound. The algorithm takes advantage of layer-ordered heaps used in an optimal method of selection on and is able to efficiently calculate the top peaks on very large molecules. Among its peers, this algorithm shows a significant speedup on molecules whose elements have many isotopes. The algorithm obtains a speedup of more than 31x when compared to on \ch{Au2Ca10Ga10Pd76} when computing 47409787 peaks, which covers 0.999 of the total abundance.
Keywords
Cite
@article{arxiv.2004.07444,
title = {Fast exact computation of the $k$ most abundant isotope peaks with layer-ordered heaps},
author = {Patrick Kreitzberg and Jake Pennington and Kyle Lucke and Oliver Serang},
journal= {arXiv preprint arXiv:2004.07444},
year = {2020}
}