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_103
Snippet: The empirical score distributions resemble a log-normal distribution, see Supplementary Fig. 9 , so we use its Cumulative Distribution Function to estimate p-values for (8) . For the robust estimation of parameters µ and σ 2 , we sampled 100,000 non-zero scores for each dataset, and used the median score as parameter µ and the median absolute deviation as parameter σ 2 . We naturally expect most edges to be false edges and chose score thresho.....
Document: The empirical score distributions resemble a log-normal distribution, see Supplementary Fig. 9 , so we use its Cumulative Distribution Function to estimate p-values for (8) . For the robust estimation of parameters µ and σ 2 , we sampled 100,000 non-zero scores for each dataset, and used the median score as parameter µ and the median absolute deviation as parameter σ 2 . We naturally expect most edges to be false edges and chose score threshold τ so that 95 % of the non-zero scores are smaller than this threshold. Finally, we use individual thresholds for each compound (color) so that at least 10 molecular formulas of this color are incident to 10 or more edges.
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