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Once the MS data is collected, the mass spectra are usually interpreted manually to identify the adducts formed\u00a0as a result of\u00a0the 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\u00a0open-source web-based\u00a0analysis tool that\u00a0 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\u00a0deconvoluted\u00a0mass spectra.<\/jats:p>","DOI":"10.1186\/s13321-023-00797-7","type":"journal-article","created":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T06:02:14Z","timestamp":1707199334000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["AdductHunter: identifying protein-metal complex adducts in mass spectra"],"prefix":"10.1186","volume":"16","author":[{"given":"Derek","family":"Long","sequence":"first","affiliation":[]},{"given":"Liam","family":"Eade","sequence":"additional","affiliation":[]},{"given":"Matthew P.","family":"Sullivan","sequence":"additional","affiliation":[]},{"given":"Katharina","family":"Dost","sequence":"additional","affiliation":[]},{"given":"Samuel M.","family":"Meier-Menches","sequence":"additional","affiliation":[]},{"given":"David C.","family":"Goldstone","sequence":"additional","affiliation":[]},{"given":"Christian G.","family":"Hartinger","sequence":"additional","affiliation":[]},{"given":"J\u00f6rg S.","family":"Wicker","sequence":"additional","affiliation":[]},{"given":"Katerina","family":"Ta\u0161kova","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2024,2,6]]},"reference":[{"issue":"2079","key":"797_CR1","doi-asserted-by":"publisher","first-page":"20150382","DOI":"10.1098\/rsta.2015.0382","volume":"374","author":"PL Urban","year":"2016","unstructured":"Urban PL (2016) Quantitative mass spectrometry: an overview. 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