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_16
Snippet: Finally, note that there is another novel molecular formula in the diatoms dataset annotated with high condence, namely C 24 H 49 BrNO sampler has a negligible impact. We did not evaluate our optimized Gibbs sampler against a naïve version but from theoretical considerations in Section Materials & Methods, we estimate that the achieved speedup is about 25-fold......
Document: Finally, note that there is another novel molecular formula in the diatoms dataset annotated with high condence, namely C 24 H 49 BrNO sampler has a negligible impact. We did not evaluate our optimized Gibbs sampler against a naïve version but from theoretical considerations in Section Materials & Methods, we estimate that the achieved speedup is about 25-fold.
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