Compound identification: Fully-automated database searching and MSMS structural elucidation (experimental VS theoretical)

Challenges: SCIEX OS is unable to conduct automated non-targeted metabolites searching, greatly limiting its data analysis throughput. It requires user manual intervention instead of providing an automated compound selection based on score ranking. Waters QI and Thermo CD are already able to achieve this ability.   Objectives: One click data processing Automated library searching without manual intervention Requirements(Fully automated from step 1 to step 5): Automated formular finding/prediction Search structure database with predictive formular Predict theridical MSMS based on structure found Compare theridical and experimental MSMS and score Confirm compound based on score