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Journal article
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
Analytical chemistry (Washington), Vol.95(2), pp.758-765
2023
PMID: 36602225
Abstract
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.
Details
- 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
- Authors/Creators
- Qing Wen - Imperial College LondonAntonis Myridakis - Imperial College LondonPiers R Boshier - Imperial College LondonSimone Zuffa - Imperial College LondonIlaria Belluomo - Imperial College LondonAaron G Parker - Imperial College LondonSung-Tong ChinStephanie Hakim - Imperial College LondonSheraz R Markar - Imperial College LondonGeorge B Hanna - Imperial College London
- Publication Details
- Analytical chemistry (Washington), Vol.95(2), pp.758-765
- Publisher
- ACS Publications
- Number of pages
- 8
- Grant note
- Rosetrees TrustNational Institute of Health Research (NIHR) London In-Vitro Diagnostics Co-operative (LIVD)NIHR Leadership
This work was supported by Rosetrees Trust, National Institute of Health Research (NIHR) London In-Vitro Diagnostics Co-operative (LIVD), and NIHR Leadership. The views expressed are those of the author(s) and not necessarily those of the NHS, the NIHR or the Department of Health.
- Identifiers
- 991005743545007891
- Copyright
- © 2023 The Authors.
- Murdoch Affiliation
- School of Medical, Molecular and Forensic Sciences
- Language
- English
- Resource Type
- Journal article
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