Most abundant isotope peaks and efficient selection on Y=X_1+X_2+... + X_m

06/29/2019

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by   Patrick Kreitzberg, et al.

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The isotope masses and relative abundances for each element are fundamental chemical knowledge. Computing the isotope masses of a compound and their relative abundances is an important and difficult analytical chemistry problem. We demonstrate that this problem is equivalent to sorting Y=X_1+X_2+...+X_m. We introduce a novel, practically efficient method for computing the top values in Y. then demonstrate the applicability of this method by computing the most abundant isotope masses (and their abundances) from compounds of nontrivial size.