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_17
Snippet: In practice, we can speed up the construction of the similarity network, which depends quadratically on the total number of candidates: Here, we used the top 50 candidates for each compound; this conservative approach avoids the exclusion of correct molecular formulas, and also demonstrates the swiftness of our Gibbs sampling method. But running times can easily be reduced by considering fewer candidates, in particular for low mass compounds wher.....
Document: In practice, we can speed up the construction of the similarity network, which depends quadratically on the total number of candidates: Here, we used the top 50 candidates for each compound; this conservative approach avoids the exclusion of correct molecular formulas, and also demonstrates the swiftness of our Gibbs sampling method. But running times can easily be reduced by considering fewer candidates, in particular for low mass compounds where SIRIUS usually ranks correct molecular formula much higher. Consequently, ZODIAC can be integrated into existing pipelines without substantial increase in running times.
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