Tim Stratton1, Michal Raab2, Jakub Mezey2, Ioanna Ntai1, Ralf Tautenhahn1, Robert Mistrik2
ASMS 2018
Purpose: To demonstrate an algorithmic approach to rank putative chemical database
candidates for unknown compounds by utilizing reference spectral library data.
Methods: HRAM MS/MS and MSn data on a series of compounds not present in the
reference spectral library was acquired. This data was processed using an algorithm
(mzLogic™) that performed, broadly, three steps consisting of chemical database search
(ChemSpider™) to obtain putative structures followed by spectral library similarity search
(mzCloud™) and a ranking of putative structures based on the common substructure
explained by fragments observed in the reference library.
1. Thermo Fisher Scientific, Austin TX, USA
2. HighChem LLC, Bratislava, Slovakia
United States
