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• W2013178512 endingPage "1251" @default.
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• W2013178512 abstract "The structural elucidation of organic compounds in complex biofluids and tissues remains a significant analytical challenge. For mass spectrometry, the manual interpretation of collision-induced dissociation (CID) mass spectra is cumbersome and requires expert knowledge, as the fragmentation mechanisms of ions formed from small molecules are not completely understood. The automated identification of compounds is generally limited to searching in spectral libraries. Here, we present a method for interpreting the CID spectra of the organic compound’s protonated ions by computing fragmentation trees that establish not only the molecular formula of the compound and all fragment ions but also the dependencies between fragment ions. This is an important step toward the automated identification of unknowns from the CID spectra of compounds that are not in any database." @default.
• W2013178512 created "2016-06-24" @default.
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• W2013178512 date "2010-12-23" @default.
• W2013178512 modified "2023-10-01" @default.
• W2013178512 title "Computing Fragmentation Trees from Tandem Mass Spectrometry Data" @default.
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• W2013178512 doi "https://doi.org/10.1021/ac101825k" @default.
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