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A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry

[Image: see text] Volatolomics offers an opportunity for noninvasive detection and monitoring of human disease. While gas chromatography–mass spectrometry (GC–MS) remains the technique of choice for analyzing volatile organic compounds (VOCs), barriers to wider adoption in clinical practice still ex...

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Autores principales: Wen, Qing, Myridakis, Antonis, Boshier, Piers R., Zuffa, Simone, Belluomo, Ilaria, Parker, Aaron G., Chin, Sung-Tong, Hakim, Stephanie, Markar, Sheraz R., Hanna, George B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850407/
https://www.ncbi.nlm.nih.gov/pubmed/36602225
http://dx.doi.org/10.1021/acs.analchem.2c02873
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author Wen, Qing
Myridakis, Antonis
Boshier, Piers R.
Zuffa, Simone
Belluomo, Ilaria
Parker, Aaron G.
Chin, Sung-Tong
Hakim, Stephanie
Markar, Sheraz R.
Hanna, George B.
author_facet Wen, Qing
Myridakis, Antonis
Boshier, Piers R.
Zuffa, Simone
Belluomo, Ilaria
Parker, Aaron G.
Chin, Sung-Tong
Hakim, Stephanie
Markar, Sheraz R.
Hanna, George B.
author_sort Wen, Qing
collection PubMed
description [Image: see text] Volatolomics offers an opportunity for noninvasive detection and monitoring of human disease. While gas chromatography–mass spectrometry (GC–MS) remains the technique of choice for analyzing volatile organic compounds (VOCs), barriers to wider adoption in clinical practice still exist, including: sample preparation and introduction techniques, VOC extraction, throughput, volatolome coverage, biological interpretation, and quality control (QC). Therefore, we developed a complete pipeline for untargeted urinary volatolomic profiling. We optimized a novel extraction technique using HiSorb sorptive extraction, which exhibited high analytical performance and throughput. We achieved a broader VOC coverage by using HiSorb coupled with a set of complementary chromatographic methods and time-of-flight mass spectrometry. Furthermore, we developed a data preprocessing strategy by evaluating internal standard normalization, batch correction, and we adopted strict QC measures including removal of nonlinearly responding, irreproducible, or contaminated metabolic features, ensuring the acquisition of high-quality data. The applicability of this pipeline was evaluated in a clinical cohort consisting of pancreatic ductal adenocarcinoma (PDAC) patients (n = 28) and controls (n = 33), identifying four urinary candidate biomarkers (2-pentanone, hexanal, 3-hexanone, and p-cymene), which can successfully discriminate the cancer and noncancer subjects. This study presents an optimized, high-throughput, and quality-controlled pipeline for untargeted urinary volatolomic profiling. Use of the pipeline to discriminate PDAC from control subjects provides proof of principal of its clinical utility and potential for application in future biomarker discovery studies.
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spelling pubmed-98504072023-01-20 A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry Wen, Qing Myridakis, Antonis Boshier, Piers R. Zuffa, Simone Belluomo, Ilaria Parker, Aaron G. Chin, Sung-Tong Hakim, Stephanie Markar, Sheraz R. Hanna, George B. Anal Chem [Image: see text] Volatolomics offers an opportunity for noninvasive detection and monitoring of human disease. While gas chromatography–mass spectrometry (GC–MS) remains the technique of choice for analyzing volatile organic compounds (VOCs), barriers to wider adoption in clinical practice still exist, including: sample preparation and introduction techniques, VOC extraction, throughput, volatolome coverage, biological interpretation, and quality control (QC). Therefore, we developed a complete pipeline for untargeted urinary volatolomic profiling. We optimized a novel extraction technique using HiSorb sorptive extraction, which exhibited high analytical performance and throughput. We achieved a broader VOC coverage by using HiSorb coupled with a set of complementary chromatographic methods and time-of-flight mass spectrometry. Furthermore, we developed a data preprocessing strategy by evaluating internal standard normalization, batch correction, and we adopted strict QC measures including removal of nonlinearly responding, irreproducible, or contaminated metabolic features, ensuring the acquisition of high-quality data. The applicability of this pipeline was evaluated in a clinical cohort consisting of pancreatic ductal adenocarcinoma (PDAC) patients (n = 28) and controls (n = 33), identifying four urinary candidate biomarkers (2-pentanone, hexanal, 3-hexanone, and p-cymene), which can successfully discriminate the cancer and noncancer subjects. This study presents an optimized, high-throughput, and quality-controlled pipeline for untargeted urinary volatolomic profiling. Use of the pipeline to discriminate PDAC from control subjects provides proof of principal of its clinical utility and potential for application in future biomarker discovery studies. American Chemical Society 2023-01-05 /pmc/articles/PMC9850407/ /pubmed/36602225 http://dx.doi.org/10.1021/acs.analchem.2c02873 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Wen, Qing
Myridakis, Antonis
Boshier, Piers R.
Zuffa, Simone
Belluomo, Ilaria
Parker, Aaron G.
Chin, Sung-Tong
Hakim, Stephanie
Markar, Sheraz R.
Hanna, George B.
A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry
title A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry
title_full A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry
title_fullStr A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry
title_full_unstemmed A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry
title_short A Complete Pipeline for Untargeted Urinary Volatolomic Profiling with Sorptive Extraction and Dual Polar and Nonpolar Column Methodologies Coupled with Gas Chromatography Time-of-Flight Mass Spectrometry
title_sort complete pipeline for untargeted urinary volatolomic profiling with sorptive extraction and dual polar and nonpolar column methodologies coupled with gas chromatography time-of-flight mass spectrometry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850407/
https://www.ncbi.nlm.nih.gov/pubmed/36602225
http://dx.doi.org/10.1021/acs.analchem.2c02873
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