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_28
Snippet: Mice stool. Quinn et al. used this dataset to examine the dierence between germ free and colonized mice by metabolomics 46 . In particular, some molecules were only observed in colonized mice, including novel conjugated bile acids and other food derived plant metabolites, which showed the role of the microbiome in their metabolization. Mice stool samples from a microbiome study were analyzed by UHPLC-MS/MS in data dependent acquisition mode mode .....
Document: Mice stool. Quinn et al. used this dataset to examine the dierence between germ free and colonized mice by metabolomics 46 . In particular, some molecules were only observed in colonized mice, including novel conjugated bile acids and other food derived plant metabolites, which showed the role of the microbiome in their metabolization. Mice stool samples from a microbiome study were analyzed by UHPLC-MS/MS in data dependent acquisition mode mode on a maXis QTOF mass spectrometer in positive ionization mode. Due to technical limitations, the maXis QTOF used for mass spectrometry employs a broader isolation window of (at least 4 m/z ), and makes identication by computational methods challenging, because isotope peaks can be found in the MS/MS; it also strongly increases the chance of chimeric spectra (fragmentation spectra comprised of fragments from multiple compounds, see below).
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