GNPS - Scottish Ale Beer fragmentation data used for substructure mining with MS2LDA

This data set was used for the following publication: Topic modeling for untargeted substructure exploration in metabolomics (Van der Hooft et al., 2016, PNAS) (http://www.pnas.org/content/113/48/13738.abstract) Extracts from UK Ales and a German Wheat style beer brewed in Scotland were used to mine for substructures using topic modelling with the newly developed tool MS2LDA. Beer represents a complex mixture of three metabolomes from yeast, hop, and barley, which formed an excellent test case for substructure mining. Data was obtained in positive and in negative ionization mode on a Thermo Scientific Q-Exactive Orbitrap instrument, using stepped collision energy HCD fragmentation in a data-dependent-manner (DDA). The beers used are as follows: Beer 1 Homebrew - German Wheatbeer 6.6% Brewed by Paul Simon Beer 2 Glide Ale 4.6% Jaw Brewery Beer 3 7 Giraffes Extraordinary Ale 5.1% Williams Brewery Beer 4 Black Sheep Ale 4.4% Black Sheep Brewery