Selected article for: "fragmentation tree 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_113
    Snippet: . CC-BY-NC-ND 4.0 International license author/funder. It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/842740 doi: bioRxiv preprint Supplementary Table 3 : Novel molecular formulas. All molecular formulas are absent from the largest molecular structure databases PubChem 17 and ChemSpider 35 . Only molecular formula annotations with a minimum ZODIAC score of 0.999 a.....
    Document: . CC-BY-NC-ND 4.0 International license author/funder. It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/842740 doi: bioRxiv preprint Supplementary Table 3 : Novel molecular formulas. All molecular formulas are absent from the largest molecular structure databases PubChem 17 and ChemSpider 35 . Only molecular formula annotations with a minimum ZODIAC score of 0.999 are reported such that at least 95 % of the MS/MS spectrum intensity is being explained by the SIRIUS fragmentation tree, and at least one molecular formula of the compound is connected to 20 or more compounds.

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