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_7
Snippet: Some compounds in an LC-MS/MS run can result in high-scoring hits when searching in a MS/MS spectral library. ZODIAC's stochastic model allows us to integrate these hits as anchors, assuming that we can trust assigned molecular formulas to a high degree. We performed a 10-fold cross-validation to assess the improvement using anchors. We ensured structure-disjoint evaluation on the library hits, as multiple compounds in the dataset may correspond .....
Document: Some compounds in an LC-MS/MS run can result in high-scoring hits when searching in a MS/MS spectral library. ZODIAC's stochastic model allows us to integrate these hits as anchors, assuming that we can trust assigned molecular formulas to a high degree. We performed a 10-fold cross-validation to assess the improvement using anchors. We ensured structure-disjoint evaluation on the library hits, as multiple compounds in the dataset may correspond to the same structure; see ref. 8 on the importance of structure-disjoint evaluation. ZODIAC with anchors improves the error rate on the tomato dataset to 1.48 % and on mice stool to 18.60 %, but does not improve results for the other datasets.
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