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Metabolites
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Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas...
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Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas Chromatography with Mass Spectrometry

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Metabolomic Profiling Technology".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 9980

Special Issue Editors

Dr. Yong Foo Wong

E-Mail Website
Guest Editor
Centre for Research on Multidimensional Separation Science, School of Chemical Sciences, Universiti Sains Malaysia, Penang 11800, Malaysia
Interests: multidimensional chromatography; GC×GC; metabolomics; phytochemistry; trace analysis of food contaminants and additives; microextraction techniques; chiral analysis
Prof. Dr. Philip J. Marriott

E-Mail Website
Guest Editor
Australian Centre for Research on Separation Science, School of Chemistry, Monash University, Clayton, Australia
Interests: MDGC; GC×GC; foods and flavour analysis; environmental analysis; natural products analysis; drugs and pesticides analysis; prep-scale GC

Special Issue Information

Dear Colleagues,

Over the preceding two decades, multidimensional gas chromatography (MDGC) and its incarnation, comprehensive two-dimensional gas chromatography (GC×GC), have emerged as powerful bioanalytical tools for the study of metabolomics in many branches of life sciences. The hyphenation of GC×GC to mass spectrometry (MS) has further developed into a “super-resolution” technique that provides improved separation, detection, and identification of complex metabolomes. Notably, the utilization of multiple separation dimensions and the informing power of MS, especially high-resolution MS, have significantly expanded the coverage of detectable metabolites in biological matrices of living systems compared with GC−MS methods. In this Special Issue, we invite authors to disseminate their findings on the recent developments and applicability of MDGC and GC×GC−MS in advancing metabolomics studies. Submissions are welcome in the form of original research and review articles. We look forward to your valuable contributions.

Dr. Yong Foo Wong
Prof. Dr. Philip J. Marriott
Guest Editors

Manuscript Submission Information

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Keywords

  • GC×GC
  • MDGC
  • metabolites
  • high-resolution mass spectrometry
  • metabolite profiling
  • metabolite fingerprinting
  • biomarker
  • plant secondary compounds
  • disease diagnosis

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Published Papers (5 papers)

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Research

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13 pages, 1733 KiB  
Article
Rapid Determination of Methamphetamine, Methylenedioxymethamphetamine, Methadone, Ketamine, Cocaine, and New Psychoactive Substances in Urine Samples Using Comprehensive Two-Dimensional Gas Chromatography
by Doreen N. B. Chandra Siri, Seng Yo Goh, Ngee Sing Chong, Philip J. Marriott and Yong Foo Wong
Metabolites 2024, 14(11), 643; https://doi.org/10.3390/metabo14110643 - 20 Nov 2024
Viewed by 665
Abstract
Background/Objectives: This study evaluates the applicability of a comprehensive two-dimensional gas chromatography−flame ionisation detection (GC×GC−FID) approach for the simultaneous determination of 12 underivatised psychoactive drugs, including new psychoactive substances, that comprised of amphetamine, methamphetamine, mephedrone, 3,4-methylenedioxyamphetamine, 3,4-methylenedioxymethamphetamine, α-pyrrolidinovalerophenone, n-ethylpentylone (ephylone), norketamine, ketamine, [...] Read more.
Background/Objectives: This study evaluates the applicability of a comprehensive two-dimensional gas chromatography−flame ionisation detection (GC×GC−FID) approach for the simultaneous determination of 12 underivatised psychoactive drugs, including new psychoactive substances, that comprised of amphetamine, methamphetamine, mephedrone, 3,4-methylenedioxyamphetamine, 3,4-methylenedioxymethamphetamine, α-pyrrolidinovalerophenone, n-ethylpentylone (ephylone), norketamine, ketamine, 3,4-methylenedioxypyrovalerone, methadone, and cocaine. Methods: Separation was effected using a non-polar first dimension (1D) and a polar second dimension (2D) column, demonstrating an improved separation of drug compounds compared to a polar/non-polar column configuration. Interference-free baseline separation of all psychoactive compounds in a urine matrix was achieved within 8 min. The GC×GC−FID method was validated according to the guidelines defined by Standard Practices for Method Validation in Forensic Toxicology. Results: The calibration curves for the 12 psychoactive drugs were well correlated (r2 > 0.99) within the concentration ranges of 50–1500 ng mL−1. Detection limits of 10–20 ng mL−1 were obtained, and good repeatability and reproducibility (CV < 11.4%) were attained for retention times and peak areas. Method recoveries for the small-scale solvent extraction procedure ranged from 96.9 to 114.5%, and bias was between −3.1% and 14.5%. Conclusions: The validated approach was successfully applied for the determination of these illicit compounds in spiked urine samples of different concentrations, highlighting its potential for rapid forensic drug screening. Full article
(This article belongs to the Special Issue Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas Chromatography with Mass Spectrometry)
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17 pages, 7552 KiB  
Article
Metabolomics Reveal Key Metabolic Pathway Responses to Anxiety State Regulated by Serotonin in Portunus trituberculatus
by Wei Zhai, Yuanyuan Fu, Lei Liu, Xinlian Huang and Sixiang Wang
Metabolites 2024, 14(10), 568; https://doi.org/10.3390/metabo14100568 - 21 Oct 2024
Viewed by 1054
Abstract
Background: Anxiety refers to the pathological persistence and intensification of emotional responses to danger, affecting health from psychological and physical aspects. Serotonin is an important neurotransmitter involved in the onset of anxiety. Methods and Results: To explore the biological changes in the formation [...] Read more.
Background: Anxiety refers to the pathological persistence and intensification of emotional responses to danger, affecting health from psychological and physical aspects. Serotonin is an important neurotransmitter involved in the onset of anxiety. Methods and Results: To explore the biological changes in the formation of anxiety in crustaceans under the regulation of serotonin, we applied the open field-like test method for assessing anxiety states of larval Portunus trituberculatus, a highly aggressive crustacean species with a more simple neural structure compared with rodents and mammals. Compared with the control group, serotonin treatment resulted in a significant decrease in the time spent by the larvae in the central zone, suggesting anxiety-like behavior. Clonazepam treatment reversed this result and provided further evidence that the behavior of larval P. trituberculatus displayed anxiety. Moreover, a non-targeted metabolomic analysis found a significant alteration in the metabolites involved in tryptophan metabolism pathways associated with anxiety, including L-kynurenine, N-acetyl serotonin, and serotonin. These metabolites are involved in the serotonin pathway, the kynurenine pathway, and other pathways that affect anxiety through tryptophan metabolism. There were no significant differences in tryptophan metabolism levels between the control and clonazepam treatment groups. Conclusions: Our results demonstrate the possible existence of anxiety-like behavior in the larvae of P. trituberculatus from two perspectives. Being a species with a simpler neural structure than that of mammals, the larvae of P. trituberculatus offer a convenient model for studying the mechanisms of anxiety in crustaceans. Full article
(This article belongs to the Special Issue Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas Chromatography with Mass Spectrometry)
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21 pages, 3328 KiB  
Article
Comprehensive Two-Dimensional Gas Chromatography–Mass Spectrometry as a Tool for the Untargeted Study of Hop and Their Metabolites
by Glaucimar A. P. Resende, Michelle S. S. Amaral, Bruno G. Botelho and Philip J. Marriott
Metabolites 2024, 14(4), 237; https://doi.org/10.3390/metabo14040237 - 19 Apr 2024
Viewed by 1800
Abstract
Since hop secondary metabolites have a direct correlation with the quality of beer and other hop-based beverages, and the volatile fraction of hop has a complex composition, requiring effective separation, here we explore the application of headspace solid-phase microextraction as a sample preparation [...] Read more.
Since hop secondary metabolites have a direct correlation with the quality of beer and other hop-based beverages, and the volatile fraction of hop has a complex composition, requiring effective separation, here we explore the application of headspace solid-phase microextraction as a sample preparation method, coupled with comprehensive two-dimensional gas chromatography–mass spectrometry (GC×GC–MS) analysis. The methodology involved the use of a DVB/PDMS fibre with 500 mg of hop cone powder, extracted for 40 min at 50 °C, for both GC–MS and GC×GC–MS. The varieties Azacca, Cascade, Enigma, Loral, and Zappa were studied comprehensively. The results demonstrate that GC×GC–MS increases the number of peaks by over 300% compared to classical GC–MS. Overall, 137 compounds were identified or tentatively identified and categorised into 10 classes, representing between 87.6% and 96.9% of the total peak area. The composition revealed the highest concentration of sesquiterpene hydrocarbons for Enigma, whilst Zappa showed a relatively significant concentration of monoterpene hydrocarbons. Principal component analysis for all compounds and classes, along with hierarchical cluster analysis, indicated similarities between Zappa and Cascade, and Azacca and Loral. In conclusion, this method presents an optimistic advancement in hop metabolite studies with a simple and established sample preparation procedure in combination with an effective separation technique. Full article
(This article belongs to the Special Issue Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas Chromatography with Mass Spectrometry)
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12 pages, 1951 KiB  
Article
Untargeted Metabolomic Profiling of Aqueous and Lyophilized Pooled Human Feces from Two Diet Cohorts Using Two-Dimensional Gas Chromatography Coupled with Time-of-Flight Mass Spectrometry
by Seo Lin Nam, Kieran Tarazona Carrillo, A. Paulina de la Mata and James J. Harynuk
Metabolites 2023, 13(7), 828; https://doi.org/10.3390/metabo13070828 - 7 Jul 2023
Cited by 1 | Viewed by 1792
Abstract
The metabolic profiles of human feces are influenced by various genetic and environmental factors, which makes feces an attractive biosample for numerous applications, including the early detection of gut diseases. However, feces is complex, heterogeneous, and dynamic with a significant live bacterial biomass. [...] Read more.
The metabolic profiles of human feces are influenced by various genetic and environmental factors, which makes feces an attractive biosample for numerous applications, including the early detection of gut diseases. However, feces is complex, heterogeneous, and dynamic with a significant live bacterial biomass. With such challenges, stool metabolomics has been understudied compared to other biospecimens, and there is a current lack of consensus on methods to collect, prepare, and analyze feces. One of the critical steps required to accelerate the field is having a metabolomics stool reference material available. Fecal samples are generally presented in two major forms: fecal water and lyophilized feces. In this study, two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC-TOFMS) was used as an analytical platform to characterize pooled human feces, provided by the National Institute of Standards and Technology (NIST) as Research-Grade Test Materials. The collected fecal samples were derived from eight healthy individuals with two different diets: vegans and omnivores, matched by age, sex, and body mass index (BMI), and stored as fecal water and lyophilized feces. Various data analysis strategies were presented to determine the differences in the fecal metabolomic profiles. The results indicate that the sample storage condition has a major influence on the metabolic profiles of feces such that the impact from storage surpasses the metabolic differences from the diet types. The findings of the current study would contribute towards the development of a stool reference material. Full article
(This article belongs to the Special Issue Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas Chromatography with Mass Spectrometry)
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Review

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43 pages, 1214 KiB  
Review
Advances in Mass Spectrometry-Based Blood Metabolomics Profiling for Non-Cancer Diseases: A Comprehensive Review
by Ekaterina Demicheva, Vladislav Dordiuk, Fernando Polanco Espino, Konstantin Ushenin, Saied Aboushanab, Vadim Shevyrin, Aleksey Buhler, Elena Mukhlynina, Olga Solovyova, Irina Danilova and Elena Kovaleva
Metabolites 2024, 14(1), 54; https://doi.org/10.3390/metabo14010054 - 14 Jan 2024
Cited by 6 | Viewed by 3730
Abstract
Blood metabolomics profiling using mass spectrometry has emerged as a powerful approach for investigating non-cancer diseases and understanding their underlying metabolic alterations. Blood, as a readily accessible physiological fluid, contains a diverse repertoire of metabolites derived from various physiological systems. Mass spectrometry offers [...] Read more.
Blood metabolomics profiling using mass spectrometry has emerged as a powerful approach for investigating non-cancer diseases and understanding their underlying metabolic alterations. Blood, as a readily accessible physiological fluid, contains a diverse repertoire of metabolites derived from various physiological systems. Mass spectrometry offers a universal and precise analytical platform for the comprehensive analysis of blood metabolites, encompassing proteins, lipids, peptides, glycans, and immunoglobulins. In this comprehensive review, we present an overview of the research landscape in mass spectrometry-based blood metabolomics profiling. While the field of metabolomics research is primarily focused on cancer, this review specifically highlights studies related to non-cancer diseases, aiming to bring attention to valuable research that often remains overshadowed. Employing natural language processing methods, we processed 507 articles to provide insights into the application of metabolomic studies for specific diseases and physiological systems. The review encompasses a wide range of non-cancer diseases, with emphasis on cardiovascular disease, reproductive disease, diabetes, inflammation, and immunodeficiency states. By analyzing blood samples, researchers gain valuable insights into the metabolic perturbations associated with these diseases, potentially leading to the identification of novel biomarkers and the development of personalized therapeutic approaches. Furthermore, we provide a comprehensive overview of various mass spectrometry approaches utilized in blood metabolomics research, including GC-MS, LC-MS, and others discussing their advantages and limitations. To enhance the scope, we propose including recent review articles supporting the applicability of GC×GC-MS for metabolomics-based studies. This addition will contribute to a more exhaustive understanding of the available analytical techniques. The Integration of mass spectrometry-based blood profiling into clinical practice holds promise for improving disease diagnosis, treatment monitoring, and patient outcomes. By unraveling the complex metabolic alterations associated with non-cancer diseases, researchers and healthcare professionals can pave the way for precision medicine and personalized therapeutic interventions. Continuous advancements in mass spectrometry technology and data analysis methods will further enhance the potential of blood metabolomics profiling in non-cancer diseases, facilitating its translation from the laboratory to routine clinical application. Full article
(This article belongs to the Special Issue Meeting the Challenge of Metabolomics Analysis by Using Multidimensional Gas Chromatography with Mass Spectrometry)
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