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_30
Snippet: Mass spectrometry data is deposited on MassIVE (https://massive.ucsd.edu/) and MassIVE accession numbers are specied. The exact set of analyzed mzML/mzXML input les is listed in Supplementary Table 7. Dendroides dataset. Sample Preparation. The latex of Euphorbia dendroides was collected and an ethyl acetate extract was prepared as described by Esposito et al. 42 . The extract was then fractionated in 17 fractions that were subjected to mass spec.....
Document: Mass spectrometry data is deposited on MassIVE (https://massive.ucsd.edu/) and MassIVE accession numbers are specied. The exact set of analyzed mzML/mzXML input les is listed in Supplementary Table 7. Dendroides dataset. Sample Preparation. The latex of Euphorbia dendroides was collected and an ethyl acetate extract was prepared as described by Esposito et al. 42 . The extract was then fractionated in 17 fractions that were subjected to mass spectrometry analysis. Subsequent purication led to the isolation and structural isolation of thirteen diterpene esters characterized by extensive NMR spectroscopy and X-ray crystallography diraction analysis.
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