Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
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Otros documentos de la autoría: Aalizadeh, Reza; Alygizakis, Nikiforos; Schymanski, Emma; Krauss, Martin; Schulze, Tobias; Ibañez Martinez, Maria; McEachran, Andrew D.; Chao, Alex; Williams, Antony J.; Gago-Ferrero, Pablo; Covaci, Adrian; Moschet, Christoph; Young, Thomas; Hollender, Juliane; Slobodnik, Jaroslav; Thomaidis, Nikolaos
Metadatos
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INVESTIGACIONMetadatos
Título
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget ScreeningAutoría
Fecha de publicación
2021Editor
American Chemical SocietyISSN
0003-2700; 1520-6882Cita bibliográfica
Reza Aalizadeh, Nikiforos A. Alygizakis, Emma L. Schymanski, Martin Krauss, Tobias Schulze, María Ibáñez, Andrew D. McEachran, Alex Chao, Antony J. Williams, Pablo Gago-Ferrero, Adrian Covaci, Christoph Moschet, Thomas M. Young, Juliane Hollender, Jaroslav Slobodnik, and Nikolaos S. Thomaidis. Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening, Analytical Chemistry 2021 93 (33), 11601-11611 DOI: 10.1021/acs.analchem.1c02348Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c02348Versión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Resumen
There is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence for the identity of compounds in high-reso ... [+]
There is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence for the identity of compounds in high-resolution mass spectrometry (HRMS)-based suspect and nontarget screening investigations. In this study, a rigorously tested, flexible, and less system-dependent unified retention time index (RTI) approach for LC is presented, based on the calibration of the elution pattern. Two sets of 18 calibrants were selected for each of ESI+ and ESI-based on the maximum overlap with the retention times and chemical similarity indices from a total set of 2123 compounds. The resulting calibration set, with RTI set to range between 1 and 1000, was proposed as the most appropriate RTI system after rigorous evaluation, coordinated by the NORMAN network. The validation of the proposed RTI system was done externally on different instrumentation and LC conditions. The RTI can also be used to check the reproducibility and quality of LC conditions. Two quantitative structure–retention relationship (QSRR)-based models were built based on the developed RTI systems, which assist in the removal of false-positive annotations. The applicability domains of the QSRR models allowed completing the identification process with higher confidence for substances within the domain, while indicating those substances for which results should be treated with caution. The proposed RTI system was used to improve confidence in suspect and nontarget screening and increase the comparability between laboratories as demonstrated for two examples. All RTI-related calculations can be performed online at http://rti.chem.uoa.gr/. [-]
Publicado en
Analytical Chemistry, 2021, 93 (33)Derechos de acceso
Copyright © American Chemical Society
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