Online Prioritization of Toxic Compounds in Water Samples through Intelligent HRMS Data Acquisition
| Autor: | Dennis Vughs, Andrea M. Brunner, Nienke Meekel, Frederic Been |
|---|---|
| Přispěvatelé: | E&H: Environmental Chemistry and Toxicology, AIMMS |
| Rok vydání: | 2021 |
| Předmět: |
Prioritization
Chemistry Cheminformatics Drinking Water viruses Event based 010401 analytical chemistry equipment and supplies 010402 general chemistry computer.software_genre 01 natural sciences Mass Spectrometry Article 0104 chemical sciences Analytical Chemistry Human health Data acquisition Humans Data mining computer Water Pollutants Chemical Chromatography Liquid |
| Zdroj: | Analytical chemistry. American Chemical Society Analytical Chemistry |
| ISSN: | 0003-2700 |
| Popis: | LC-HRMS-based nontarget screening (NTS) has become the method of choice to monitor organic micropollutants (OMPs) in drinking water and its sources. OMPs are identified by matching experimental fragmentation (MS2) spectra with library or in silico-predicted spectra. This requires informative experimental spectra and prioritization to reduce feature numbers, currently performed post data acquisition. Here, we propose a different prioritization strategy to ensure high-quality MS2 spectra for OMPs that pose an environmental or human health risk. This online prioritization triggers MS2 events based on detection of suspect list entries or isotopic patterns in the full scan or an additional MS2 event based on fragment ion(s)/patterns detected in a first MS2 spectrum. Triggers were determined using cheminformatics; potentially toxic compounds were selected based on the presence of structural alerts, in silico-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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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