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Molecules
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Cutting-Edge Chromatographic Techniques for Untargeted Analysis
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Cutting-Edge Chromatographic Techniques for Untargeted Analysis

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (15 April 2021) | Viewed by 4817

Special Issue Editors

Dr. Pierre-Hugues Stefanuto

E-Mail Website
Guest Editor
Organic and Biological Analytical Chemistry Laboratory, University of Liège, 4000 Liège, Belgium
Interests: analytical chemistry; GCxGC; mass spectrometry; sample preparation
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Erwin Rosenberg

E-Mail Website
Guest Editor
Institute of Chemical Technologies and Analytics, Vienna University of Technology, Getreidemarkt 9/164, A-1060 Vienna, Austria
Interests: gas chromatography; liquid chromatography; hyphenated techniques; comprehensive two-dimensional separations (GCxGC and LCxLC); sample preparation; automation; column materials; environmental analysis; industrial analysis; green analytical chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

With the constant growth of omics-based research, there is a constant need for analytical methods providing reliable quantitative and qualitative information on sample composition. These methods require efficient sample preparation, high separation capacity and resolution, and a powerful data processing workflow. Gas and liquid chromatography generally represent the go-to techniques for achieve this task.

This Special Issue will focus on the development and application of cutting-edge chromatographic techniques for untargeted analysis. We welcome contributions that focus on development of the analytical method, as well as application-oriented studies.

Dr. Pierre-Hugues Stefanuto
Dr. Erwin Rosenberg
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Chromatography
  • Untargeted analysis
  • Metabolomics
  • Chemometrics
  • Data mining
  • Multidimensional Chromatography
  • Mass spectrometry
  • Sample preparation
  • Method development
  • Method optimization
  • Environmental analysis
  • Environmental monitoring

Published Papers (2 papers)

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Research

9 pages, 2140 KiB  
Article
Investigating Bacterial Volatilome for the Classification and Identification of Mycobacterial Species by HS-SPME-GC-MS and Machine Learning
by Marco Beccaria, Flavio A. Franchina, Mavra Nasir, Theodore Mellors, Jane E. Hill and Giorgia Purcaro
Molecules 2021, 26(15), 4600; https://doi.org/10.3390/molecules26154600 - 29 Jul 2021
Cited by 5 | Viewed by 2246
Abstract
Species of Mycobacteriaceae cause disease in animals and humans, including tuberculosis and leprosy. Individuals infected with organisms in the Mycobacterium tuberculosis complex (MTBC) or non-tuberculous mycobacteria (NTM) may present identical symptoms, however the treatment for each can be different. Although the NTM infection [...] Read more.
Species of Mycobacteriaceae cause disease in animals and humans, including tuberculosis and leprosy. Individuals infected with organisms in the Mycobacterium tuberculosis complex (MTBC) or non-tuberculous mycobacteria (NTM) may present identical symptoms, however the treatment for each can be different. Although the NTM infection is considered less vital due to the chronicity of the disease and the infrequency of occurrence in healthy populations, diagnosis and differentiation among Mycobacterium species currently require culture isolation, which can take several weeks. The use of volatile organic compounds (VOCs) is a promising approach for species identification and in recent years has shown promise for use in the rapid analysis of both in vitro cultures as well as ex vivo diagnosis using breath or sputum. The aim of this contribution is to analyze VOCs in the culture headspace of seven different species of mycobacteria and to define the volatilome profiles that are discriminant for each species. For the pre-concentration of VOCs, solid-phase micro-extraction (SPME) was employed and samples were subsequently analyzed using gas chromatography–quadrupole mass spectrometry (GC-qMS). A machine learning approach was applied for the selection of the 13 discriminatory features, which might represent clinically translatable bacterial biomarkers. Full article
(This article belongs to the Special Issue Cutting-Edge Chromatographic Techniques for Untargeted Analysis)
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18 pages, 1408 KiB  
Article
Pilot Study on Exhaled Breath Analysis for a Healthy Adult Population in Hawaii
by Hunter R. Yamanaka, Cynthia Cheung, Jireh S. Mendoza, Danson J. Oliva, Kealina Elzey-Aberilla and Katelynn A. Perrault
Molecules 2021, 26(12), 3726; https://doi.org/10.3390/molecules26123726 - 18 Jun 2021
Cited by 4 | Viewed by 1744
Abstract
Fast diagnostic results using breath analysis are an anticipated possibility for disease diagnosis or general health screenings. Tests that do not require sending specimens to medical laboratories possess capabilities to speed patient diagnosis and protect both patient and healthcare staff from unnecessary prolonged [...] Read more.
Fast diagnostic results using breath analysis are an anticipated possibility for disease diagnosis or general health screenings. Tests that do not require sending specimens to medical laboratories possess capabilities to speed patient diagnosis and protect both patient and healthcare staff from unnecessary prolonged exposure. The objective of this work was to develop testing procedures on an initial healthy subject cohort in Hawaii to act as a range-finding pilot study for characterizing the baseline of exhaled breath prior to further research. Using comprehensive two-dimensional gas chromatography (GC×GC), this study analyzed exhaled breath from a healthy adult population in Hawaii to profile the range of different volatile organic compounds (VOCs) and survey Hawaii-specific differences. The most consistently reported compounds in the breath profile of individuals were acetic acid, dimethoxymethane, benzoic acid methyl ester, and n-hexane. In comparison to other breathprinting studies, the list of compounds discovered was representative of control cohorts. This must be considered when implementing proposed breath diagnostics in new locations with increased interpersonal variation due to diversity. Further studies on larger numbers of subjects over longer periods of time will provide additional foundational data on baseline breath VOC profiles of control populations for comparison to disease-positive cohorts. Full article
(This article belongs to the Special Issue Cutting-Edge Chromatographic Techniques for Untargeted Analysis)
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