cancel
Showing results for 
Search instead for 
Did you mean: 
Orbitrap_SciLib
Reputable Mentor II
Reputable Mentor II
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
Version history
Last update:
‎10-15-2021 11:20 AM
Updated by:
Closed Account
Contributors