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Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies
Mass spectrometry (MS) is increasingly used in clinical studies to obtain molecular evidence of chemical exposures, such as tobacco smoke, alcohol, and drugs. This evidence can help verify clinical data retrieved through anamnesis or questionnaires and may provide insights into unreported exposures,...
Autores principales: | , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9611019/ https://www.ncbi.nlm.nih.gov/pubmed/36295843 http://dx.doi.org/10.3390/metabo12100942 |
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author | Klont, Frank Sosnowski, Piotr Kremer, Daan Knobbe, Tim J. Bonner, Ron Blokzijl, Hans Weersma, Rinse K. Bakker, Stephan J. L. Investigators, TransplantLines Hak, Eelko Touw, Daan J. Hopfgartner, Gérard |
author_facet | Klont, Frank Sosnowski, Piotr Kremer, Daan Knobbe, Tim J. Bonner, Ron Blokzijl, Hans Weersma, Rinse K. Bakker, Stephan J. L. Investigators, TransplantLines Hak, Eelko Touw, Daan J. Hopfgartner, Gérard |
author_sort | Klont, Frank |
collection | PubMed |
description | Mass spectrometry (MS) is increasingly used in clinical studies to obtain molecular evidence of chemical exposures, such as tobacco smoke, alcohol, and drugs. This evidence can help verify clinical data retrieved through anamnesis or questionnaires and may provide insights into unreported exposures, for example those classified as the same despite small but possibly relevant chemical differences or due to contaminants in reported exposure compounds. Here, we aimed to explore the potential of untargeted SWATH metabolomics to differentiate such closely related exposures. This data-independent acquisition MS-based profiling technique was applied to urine samples of 316 liver and 570 kidney transplant recipients from the TransplantLines Biobank and Cohort Study (NCT03272841), where we focused on the immunosuppressive drug mycophenolate, which is either supplied as a morpholino-ester prodrug or as an enteric-coated product, the illicit drug cocaine, which is usually supplied as an adulterated product, and the proton pump inhibitors omeprazole and esomeprazole. Based on these examples, we found that untargeted SWATH metabolomics has considerable potential to identify different (unreported) exposure or co-exposure metabolites and may determine variations in their abundances. We also found that these signals alone may sometimes be unable to distinguish closely related exposures, and enhancement of differentiation, for example by integration with pharmacogenomics data, is needed. |
format | Online Article Text |
id | pubmed-9611019 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96110192022-10-28 Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies Klont, Frank Sosnowski, Piotr Kremer, Daan Knobbe, Tim J. Bonner, Ron Blokzijl, Hans Weersma, Rinse K. Bakker, Stephan J. L. Investigators, TransplantLines Hak, Eelko Touw, Daan J. Hopfgartner, Gérard Metabolites Article Mass spectrometry (MS) is increasingly used in clinical studies to obtain molecular evidence of chemical exposures, such as tobacco smoke, alcohol, and drugs. This evidence can help verify clinical data retrieved through anamnesis or questionnaires and may provide insights into unreported exposures, for example those classified as the same despite small but possibly relevant chemical differences or due to contaminants in reported exposure compounds. Here, we aimed to explore the potential of untargeted SWATH metabolomics to differentiate such closely related exposures. This data-independent acquisition MS-based profiling technique was applied to urine samples of 316 liver and 570 kidney transplant recipients from the TransplantLines Biobank and Cohort Study (NCT03272841), where we focused on the immunosuppressive drug mycophenolate, which is either supplied as a morpholino-ester prodrug or as an enteric-coated product, the illicit drug cocaine, which is usually supplied as an adulterated product, and the proton pump inhibitors omeprazole and esomeprazole. Based on these examples, we found that untargeted SWATH metabolomics has considerable potential to identify different (unreported) exposure or co-exposure metabolites and may determine variations in their abundances. We also found that these signals alone may sometimes be unable to distinguish closely related exposures, and enhancement of differentiation, for example by integration with pharmacogenomics data, is needed. MDPI 2022-10-04 /pmc/articles/PMC9611019/ /pubmed/36295843 http://dx.doi.org/10.3390/metabo12100942 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Klont, Frank Sosnowski, Piotr Kremer, Daan Knobbe, Tim J. Bonner, Ron Blokzijl, Hans Weersma, Rinse K. Bakker, Stephan J. L. Investigators, TransplantLines Hak, Eelko Touw, Daan J. Hopfgartner, Gérard Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies |
title | Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies |
title_full | Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies |
title_fullStr | Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies |
title_full_unstemmed | Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies |
title_short | Assessing the Potential of Untargeted SWATH Mass Spectrometry-Based Metabolomics to Differentiate Closely Related Exposures in Observational Studies |
title_sort | assessing the potential of untargeted swath mass spectrometry-based metabolomics to differentiate closely related exposures in observational studies |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9611019/ https://www.ncbi.nlm.nih.gov/pubmed/36295843 http://dx.doi.org/10.3390/metabo12100942 |
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