AdductHunter: identifying protein-metal complex adducts in mass spectra

TL;DR

AdductHunter is a tool that automatically identifies protein-metal complex adducts in mass spectrometry data, improving speed and accuracy over manual methods.

Contribution

Introduces AdductHunter, an automated tool using optimization and dynamic time warping for identifying protein-metal adducts in mass spectra.

Findings

AdductHunter accurately identifies adducts in deconvoluted mass spectra.

The tool was tested on 22 unique datasets and showed fast performance.

Constraint integer optimization and dynamic time warping improve identification accuracy.

Abstract

Mass spectrometry (MS) is an analytical technique for molecule identification that can be used for investigating protein-metal complex interactions. Once the MS data is collected, the mass spectra are usually interpreted manually to identify the adducts formed as a result of the interactions between proteins and metal-based species. However, with increasing resolution, dataset size, and species complexity, the time required to identify adducts and the error-prone nature of manual assignment have become limiting factors in MS analysis. AdductHunter is a open-source web-based analysis tool that  automates the peak identification process using constraint integer optimization to find feasible combinations of protein and fragments, and dynamic time warping to calculate the dissimilarity between the theoretical isotope pattern of a species and its experimental isotope peak distribution. Empirical evaluation on a collection of 22 unique MS datasetsshows fast and accurate identification of protein-metal complex adducts in deconvoluted mass spectra.

The online version contains supplementary material available at 10.1186/s13321-023-00797-7.

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