Selected article for: "correct molecular formula and molecular formula"
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_109
    Snippet: . . 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 It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the .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 we can only evaluate ZODIAC against a ground truth established by spectral library searching. Potentially, some ground truth molecular formula are wrong, and ZODIAC might have found the correct molecular formula which we wrongly assi.....
    Document: . . 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 It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the .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 we can only evaluate ZODIAC against a ground truth established by spectral library searching. Potentially, some ground truth molecular formula are wrong, and ZODIAC might have found the correct molecular formula which we wrongly assign as incorrect. We expect that database hits with relatively low cosine score are incorrect more often.

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