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Separations
Special Issues
Multidimensional Separations in Metabolomics
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Special Issue "Multidimensional Separations in Metabolomics"

A special issue of Separations (ISSN 2297-8739).

Deadline for manuscript submissions: 15 May 2022.

Special Issue Editor

Prof. Dr. James J. Harynuk
E-Mail Website
Guest Editor
Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada
Interests: multidimensional gas-phase separations; forensics; metabolomics; environmental analysis; chemometrics; data analysis for comprehensive multidimensional separations

Special Issue Information

Dear Colleagues,

Metabolomics studies generally present us with exceedingly complex mixtures. Regardless of whether we are looking at human biosamples or samples from other animals or plants, we frequently encounter situations where multidimensional separations are needed in order to properly tease apart samples to learn something about the organisms we are studying. These may be targeted/heart-cut multidimensional methods, comprehensive multidimensional methods, or perhaps something in between. This issue will cover topics ranging from applications of existing multidimensional separations technology to study questions related to metabolomics, along with new developments in instrumentation and software to improve multidimensional separations technology to support metabolomics research. If your work is related to metabolomics and relies on some form of multidimensional separation, it could be a fit for this issue.

Prof. Dr. James J. Harynuk
Guest Editor

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 papers will be 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. Separations is an international peer-reviewed open access monthly 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 1800 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

  • Metabolomics
  • Multidimensional separations
  • Lipidomics
  • Liquid chromatography
  • Gas chromatography
  • Capillary electrophoresis
  • Supercritical fluid chromatography
  • Data analysis

Published Papers (1 paper)

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Article
Automated Screening and Filtering Scripts for GC×GC-TOFMS Metabolomics Data
by
Seo Lin Nam
,
A. Paulina de la Mata
and
James J. Harynuk
Separations 2021, 8(6), 84; https://doi.org/10.3390/separations8060084 - 15 Jun 2021
Viewed by 596
Abstract
Comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) is a powerful tool for the analysis of complex mixtures, and it is ideally suited to discovery studies where the entire sample is potentially of interest. Unfortunately, when unit mass resolution mass spectrometers are used, many [...] Read more.
Comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) is a powerful tool for the analysis of complex mixtures, and it is ideally suited to discovery studies where the entire sample is potentially of interest. Unfortunately, when unit mass resolution mass spectrometers are used, many detected compounds have spectra that do not match well with libraries. This could be due to the compound not being in the library, or the compound having a weak/nonexistent molecular ion cluster. While high-speed, high-resolution mass spectrometers, or ion sources with softer ionization than 70 eV electron impact (EI) may help with some of this, many GC×GC systems presently in use employ low-resolution mass spectrometers and 70 eV EI ionization. Scripting tools that apply filters to GC×GC-TOFMS data based on logical operations applied to spectral and/or retention data have been used previously for environmental and petroleum samples. This approach rapidly filters GC×GC-TOFMS peak tables (or raw data) and is available in software from multiple vendors. In this work, we present a series of scripts that have been developed to rapidly classify major groups of compounds that are of relevance to metabolomics studies including: fatty acid methyl esters, free fatty acids, aldehydes, alcohols, ketones, amino acids, and carbohydrates. Full article
(This article belongs to the Special Issue Multidimensional Separations in Metabolomics)
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