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arXiv · 1907.00278

Most abundant isotope peaks and efficient selection on $Y=X_1+X_2+\cdots + X_m$

Patrick Kreitzberg·Kyle Lucke·Oliver Serang
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Abstract

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 $Y=X_1+X_2+\cdots+X_m$. 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.

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Patrick Kreitzberg, Kyle Lucke, Oliver Serang. 2019-06-29. Most abundant isotope peaks and efficient selection on $Y=X_1+X_2+\cdots + X_m$. https://arxiv.org/abs/1907.00278

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