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_48
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 It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the .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 In cases where no ionization adduct type was provided by OpenMS, we selected one or more adducts from [M +H] + , [M +Na] + , and [M +K] + by searching for characteristic mass dierences, using the MS1 that contained the most intense pea.....
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 It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the .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 In cases where no ionization adduct type was provided by OpenMS, we selected one or more adducts from [M +H] + , [M +Na] + , and [M +K] + by searching for characteristic mass dierences, using the MS1 that contained the most intense peak of the precursor ion. Peaks below 5 % relative intensity were discarded for this decision. For each compound, we export the 50 best-scoring molecular formula candidates; we simultaneously ensure that for each considered ionization adduct type, at least 10 candidates are considered.
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