Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees

Kai Dührkop; Franziska Hufsky; Sebastian Böcker

doi:10.5702/massspectrometry.S0037

Original Article

Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees

Kai Dührkop , Franziska Hufsky, Sebastian Böcker

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Keywords: CASMI 2013, mass spectrometry, small molecules, molecular formula identification, isotope patterns, fragmentation patterns, fragmentation trees

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2014 Volume 3 Issue Special_Issue_2 Pages S0037

DOI https://doi.org/10.5702/massspectrometry.S0037

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Abstract

We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.

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