Online Prioritization of Toxic Compounds in Water Samples through Intelligent HRMS Data Acquisition
Nienke Meekel, Dennis Vughs, Frederic Béen, Andrea M. Brunner
Abstract
-fragmented, and recurring fragments and mass shifts characteristic for a given structural alert identified. After MS acquisition parameter optimization, performance of the online prioritization was experimentally examined. Triggered methods led to increased percentages of MS2 spectra and additional MS2 spectra for compounds with a structural alert. Application to surface water samples resulted in additional MS2 spectra of potentially toxic compounds, facilitating more confident identification and emphasizing the method's potential to improve monitoring studies.
Topics & Concepts
PrioritizationChemistryIn silicoFragmentation (computing)CheminformaticsMass spectrumBiological systemMass spectrometryComputer scienceChromatographyComputational chemistryEconomicsGeneBiologyOperating systemBiochemistryManagement scienceMetabolomics and Mass Spectrometry StudiesAdvanced Chemical Sensor TechnologiesWater Quality Monitoring and Analysis