Author: Marcus Ludwig; Louis-Félix Nothias; Kai Dührkop; Irina Koester; Markus Fleischauer; Martin A. Hoffmann; Daniel Petras; Fernando Vargas; Mustafa Morsy; Lihini Aluwihare; Pieter C. Dorrestein; Sebastian Böcker
Title: ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules Document date: 2019_11_16
ID: 03uonbrv_23
Snippet: We found that adduct annotations are very important for molecular formula assignment, as it is challenging to deduce this information from isotope pattern and MS/MS data. Hence, highquality adduct annotations should be established during preprocessing. In contrast, we observed that anchors (library hits) have only a small eect on molecular formula annotations......
Document: We found that adduct annotations are very important for molecular formula assignment, as it is challenging to deduce this information from isotope pattern and MS/MS data. Hence, highquality adduct annotations should be established during preprocessing. In contrast, we observed that anchors (library hits) have only a small eect on molecular formula annotations.
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