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Fast exact computation of the k most abundant isotope peaks with layer-ordered heaps

by   Patrick Kreitzberg, et al.
University of Montana

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 k peaks of a given compound. The algorithm takes advantage of layer-ordered heaps used in an optimal method of selection on X+Y and is able to efficiently calculate the top k 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 IsoSpec on Au2Ca10Ga10Pd76 when computing 47409787 peaks, which covers 0.999 of the total abundance.


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