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_22
Snippet: Dierent from many other approaches, ZODIAC is not limited to molecular formulas present in any (spectral or structural) databases. We have seen that this is not only of theoretical interest: We conrmed a novel molecular formula discovered by ZODIAC which is, as of today, not contained in PubChem or ChemSpider......
Document: Dierent from many other approaches, ZODIAC is not limited to molecular formulas present in any (spectral or structural) databases. We have seen that this is not only of theoretical interest: We conrmed a novel molecular formula discovered by ZODIAC which is, as of today, not contained in PubChem or ChemSpider.
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