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_58
Snippet: We use a probabilistic view on the molecular formula assignment problem 27 : For each hypothetical compound in the LC-MS run, we are given data such as an isotope pattern and a fragmentation pattern. This allows us to determine, for each compound c ∈ C, a set of candidate molecular formulas that may explain the observed data. Let V be the set of all molecular formula candidates, such that V (c) ⊆ V is the subset of molecular formulas for comp.....
Document: We use a probabilistic view on the molecular formula assignment problem 27 : For each hypothetical compound in the LC-MS run, we are given data such as an isotope pattern and a fragmentation pattern. This allows us to determine, for each compound c ∈ C, a set of candidate molecular formulas that may explain the observed data. Let V be the set of all molecular formula candidates, such that V (c) ⊆ V is the subset of molecular formulas for compound c ∈ C. It is possible that dierent compounds share an identical molecular formula explanation, but we ignore this in our presentation, solely for the sake of readability. An assignment is a mapping a : C → V where a(c) ∈ V (c) is the molecular formula assigned to compound c. The posterior probability of an assignment a is
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