SWATH data independent acquisition mass spectrometry for screening of xenobiotics in biological fluids: Opportunities and challenges for data processing

Article Article scientifique Article SWATH data independent acquisition mass spectrometry for screening of xenobiotics in biological fluids: Opportunities and challenges for data processing eng 2020 author Klont Frank 0000-0003-3503-1694 926123 author Jahn Sandra 808884 author Grivet Chantal 22528 author König Stefan author Bonner Ron author Hopfgartner Gerard 0000-0002-9087-606X 31827 10.1016/j.talanta.2020.120747 0165-2486 https://linkinghub.elsevier.com/retrieve/pii/S0039914020300382 SWATH data independent acquisition (DIA) mass spectrometry (MS) has become an established technique in MS-based ‘omics' research and is increasingly used for the screening of xenobiotics (e.g. drugs, drug metabolites, pesticides, toxicants). Such xenobiotic screening methods are mostly applied for tentative compound identification purposes based on spectral library searching, while additional data processing techniques are scarcely used thereby leaving the full potential of these methods often unused. Here we present an analytical workflow for screening xenobiotics in human samples using SWATH/MS based on which we highlight opportunities for unlocking unused potential of these methods. The workflow was applied to urine samples from subjects who tested positive for THC and/or cocaine during roadside drug testing with the goal of confirming the positive roadside drug tests and identifying compounds that relate to illicit drug use (e.g. cutting agents, tobacco components) or associate with corresponding lifestyle choices (e.g. nasal decongestants, painkillers). These goals could only be reached by complementing spectral library search procedures with additional multivariate data analyses due to inherent incompleteness of the spectral library that was employed. Such incompleteness represents a common challenge for applications where limited or no metadata is available for study samples, for example in toxicology, doping control in sports, and workplace or roadside drug testing. It furthermore sets the stage for employing additional data processing techniques as is outlined in the presented work. LC-MS Data Independent Acquisition Data processing QUAL/QUANT SWATH Xenobiotics Dewey 540 40 Département de chimie minérale, analytique et appliquée 145 false 886 Spectrométrie de masse du vivant Talanta 211 120747 7838a90c-ea28-4c2c-b8e9-2f59971c937d Article (Accepted version) Public Talanta_Klont_Archive_Ouverte.pdf 1133507 application/pdf Restricted 2021-05-05 openAccess Faculté des sciences / Section de chimie et biochimie / Département de chimie minérale, analytique et appliquée

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SWATH data independent acquisition mass spectrometry for screening of xenobiotics in biological fluids: Opportunities and challenges for data processing	Talanta			2020	445	656

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Jahn, Sandra