A Full-Featured Data Curation Solution for Comprehensive and High Quality HRAM MS/MS and MSn Library Building

[Orbitrap_SciLib]

Caroline Ding1, Jakub Mezey2, Michal Raab2, Michal Gamblika2, Melissa Montoya3, Tim Stratton3, Robert Mistrik2
ASMS 2018
Purpose: To demonstrate a complete software toolset for the curation of HRAM MS/MS and MSn data to create high quality reference spectral libraries. Methods: HRAM MSn data was acquired on a range of reference standards using automated acquisition software (QETool, TreeROBOT). The data was subjected to either semi-automated or fullautomated curation using a multi-step process in data curation software (Curator™ software). Results: A local spectral library of HRAM MS/MS and MSn data was created from reference data acquired on 50 compounds. The average curation time per compound with semi-automated curation was 1.5 minutes, which included spectral noise removal, spectral averaging, formula and fragment prediction, and spectral recalibration.


1 Thermo Fisher Scientific, San Jose CA, USA 2 HighChem LLC, Bratislava Slovakia 3 Thermo Fisher Scientific, Austin TX, USA