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_4
Snippet: Mice stool MS/MS spectra were measured with a broader isolation window, and the dataset contains numerous chimeric and low quality spectra, most of which were discarded before running ZODIAC. Consequently, ZODIAC has a much smaller network of interdependent compounds than for the other datasets. But even spectra that were not discarded often have substantially worse quality than spectra from other datasets: For example, these spectra often contai.....
Document: Mice stool MS/MS spectra were measured with a broader isolation window, and the dataset contains numerous chimeric and low quality spectra, most of which were discarded before running ZODIAC. Consequently, ZODIAC has a much smaller network of interdependent compounds than for the other datasets. But even spectra that were not discarded often have substantially worse quality than spectra from other datasets: For example, these spectra often contain isotope peaks of . 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 It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the .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 Percentage of correct molecular formula annotations for dierent ZODIAC score thresholds for ve datasets. We sort compounds by ZODIAC score and calculate the rate of correct annotations for all compounds above the given thresholds. Right: Percentage of total compounds with a ZODIAC score above dierent thresholds on ve datasets.
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