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Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry.
Szabo, Drew; Falconer, Travis M; Fisher, Christine M; Heise, Ted; Phillips, Allison L; Vas, Gyorgy; Williams, Antony J; Kruve, Anneli.
Afiliación
  • Szabo D; Department of Materials and Environmental Chemistry, Stockholm University, Stockholm 106 91, Sweden.
  • Falconer TM; Forensic Chemistry Center, Office of Regulatory Science, Office of Regulatory Affairs, US Food and Drug Administration, Cincinnati, Ohio 45237, United States.
  • Fisher CM; Center for Food Safety and Applied Nutrition, US Food and Drug Administration, College Park, Maryland 20740, United States.
  • Heise T; MED Institute Inc, West Lafayette, Indiana 47906, United States.
  • Phillips AL; Center for Public Health and Environmental Assessment, US Environmental Protection Agency, Corvallis, Oregon 97333, United States.
  • Vas G; VasAnalytical, Flemington, New Jersey 08822, United States.
  • Williams AJ; Intertek Pharmaceutical Services, Whitehouse, New Jersey 08888, United States.
  • Kruve A; Center for Computational Toxicology and Exposure, Office of Research and Development, US Environmental Protection Agency, Durham, North Carolina 27711, United States.
Anal Chem ; 96(9): 3707-3716, 2024 03 05.
Article en En | MEDLINE | ID: mdl-38380899
ABSTRACT
Recent advances in high-resolution mass spectrometry (HRMS) have enabled the detection of thousands of chemicals from a single sample, while computational methods have improved the identification and quantification of these chemicals in the absence of reference standards typically required in targeted analysis. However, to determine the presence of chemicals of interest that may pose an overall impact on ecological and human health, prioritization strategies must be used to effectively and efficiently highlight chemicals for further investigation. Prioritization can be based on a chemical's physicochemical properties, structure, exposure, and toxicity, in addition to its regulatory status. This Perspective aims to provide a framework for the strategies used for chemical prioritization that can be implemented to facilitate high-quality research and communication of results. These strategies are categorized as either "online" or "offline" prioritization techniques. Online prioritization techniques trigger the isolation and fragmentation of ions from the low-energy mass spectra in real time, with user-defined parameters. Offline prioritization techniques, in contrast, highlight chemicals of interest after the data has been acquired; detected features can be filtered and ranked based on the relative abundance or the predicted structure, toxicity, and concentration imputed from the tandem mass spectrum (MS2). Here we provide an overview of these prioritization techniques and how they have been successfully implemented and reported in the literature to find chemicals of elevated risk to human and ecological environments. A complete list of software and tools is available from https//nontargetedanalysis.org/.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Ambiente / Espectrometría de Masas en Tándem Límite: Humans Idioma: En Revista: Anal Chem Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Ambiente / Espectrometría de Masas en Tándem Límite: Humans Idioma: En Revista: Anal Chem Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Estados Unidos