Selected article for: "isotope pattern and measured isotope pattern"
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_111
    Snippet: instead, correct and incorrect annotations appear to be distributed across all cosine scores. This does not mean that all library hits are correct, but that incorrect library hits are most likely to be found both for ZODIAC correct and incorrect assignments. Mirror plot of measured against simulated isotope pattern for the novel molecular formula C 24 H 47 BrNO Its intensity is one order of magnitude lower compared to the MS/MS spectrum of the M+.....
    Document: instead, correct and incorrect annotations appear to be distributed across all cosine scores. This does not mean that all library hits are correct, but that incorrect library hits are most likely to be found both for ZODIAC correct and incorrect assignments. Mirror plot of measured against simulated isotope pattern for the novel molecular formula C 24 H 47 BrNO Its intensity is one order of magnitude lower compared to the MS/MS spectrum of the M+2 peak and simulated intensities should be treated with caution.

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