Selected article for: "correct molecular formula and molecular formula"
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_104
    Snippet: Each molecular formula candidate of some compound receives a score s 1 , ..., s n , where s max is the largest score. We transformed SIRIUS scores to probabilities using the softmax function, where p j = exp(s j − s max ) are normalized to sum to one. To adjust for the fact that the correct molecular formula may not be in the top 50, we added a dummy node receiving the combined probability of all unconsidered candidates. Dummy nodes are not con.....
    Document: Each molecular formula candidate of some compound receives a score s 1 , ..., s n , where s max is the largest score. We transformed SIRIUS scores to probabilities using the softmax function, where p j = exp(s j − s max ) are normalized to sum to one. To adjust for the fact that the correct molecular formula may not be in the top 50, we added a dummy node receiving the combined probability of all unconsidered candidates. Dummy nodes are not connected to any other node. SIRIUS does not report the score of all candidates, as one compound may have tens of thousands of candidates.

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