From Screening to Confirmation: A Comprehensive Food Safety Analysis from Initial DIA Screening to Automatic Reinjection for Suspect Confirmation

Data independent acquisition (DIA) allows for suspect screening in complex matrices with retroactive analysis capabilities important to emerging compounds of interest in food safety. However, with increased analyte scope, the review of questionable identifications can create an analysis burden requiring timely review and reinjections.

Here we present a robust DIA methodology with a novel prototype LC/Q-TOF, leveraging a combination of high-resolution, extended dynamic range, stable accurate mass, and isotopic fidelity with coeluting fragmentation ions for identification, analyzed with MH Quantitative Analysis 12.1 and LC Screener Tool.

Over 200 analytes were identified from a spiked broccoli matrix prepared with QuEChERS, resulting in good calibration curve linearity and low area %RSDs. Fused, is the Intelligent Reflex Workflow used to automatically evaluate and reinject samples in which results were flagged as questionable and/or identified, via targeted MS/MS utilizing the available m/z and RT information. Transferring questionable results into confirmed identifications by acquiring targeted data for present compounds. Leveraging the combination of DIA and automatically enabled targeted MS/MS reinjections via Intelligent Reflex allows for broad screening analysis and confident identification confirmation of analytes.

Presenter: Cathyrin Simmermaker (LC/MS Applications Engineer, Agilent Technologies, Inc.)

Cate Simmermaker is an LC/MS Applications Engineer with Agilent Technologies working primarily with high-resolution mass spectrometry in small molecule analysis. Cate has worked in applications including metabolomics, food safety, and forensics on Q-TOF and QQQ platforms. She is currently pursuing her PhD in Chemistry from the University of the Pacific and received a Master’s in Biochemistry from San Francisco State University.

Presenter: Christian Klein, PhD (Product Manager LC/Q-TOF, Agilent Technologies, Inc.)

With an education in chemistry, Chris Klein received his PhD in 2005 at the Max-Planck-Institute for Biochemistry in Martinsried, Germany, working on membrane proteins and mass spectrometry. After postdoctoral research and three years as a demo chemist and product specialist with Bruker Daltonics, Chris joined the Agilent LC/Q-TOF research and development team in 2010. Since 2018, he has been the LC/Q-TOF and IM-QTOF product manager.