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

## TL;DR

This paper presents a novel, efficient method for computing the most abundant isotope peaks in chemical compounds by reducing the problem to sorting sums of element isotopes, with practical applications demonstrated on complex molecules.

## Contribution

The paper introduces a new computational approach that simplifies and accelerates the calculation of isotope distributions in chemistry, linking it to sorting algorithms.

## Key findings

- Efficient algorithm for isotope peak computation
- Successful application to large chemical compounds
- Improved accuracy in isotope abundance estimation

## 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.