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Metabolites
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Analytical Developments in Mapping the Polar Metabolome
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Analytical Developments in Mapping the Polar Metabolome

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Lipid Metabolism".

Deadline for manuscript submissions: closed (20 November 2023) | Viewed by 6530

Special Issue Editors

Dr. Olga Angeliki Begou

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Guest Editor
1. Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece
2. Biomic_AUTh, Center for Interdisciplinary Research and Innovation (CIRI-AUTH), Balkan Center, 10th km Thessaloniki-Thermi Rd, 57001 Thessaloniki, Greece
Interests: mass spectrometry; validation; analytical chemistry; high-performance liquid chromatography (HPLC); analytical method development; quality control of chemicals, foods, and pharmaceuticals
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Georgios Theodoridis

E-Mail Website
Guest Editor
1. Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece
2. Biomic_AUTh, Center for Interdisciplinary Research and Innovation (CIRI-AUTH), Balkan Center, 10th km Thessaloniki-Thermi Rd, 57001 Thessaloniki, Greece
Interests: metabonomic/metabolomic analysis for biomarker discovery; bioanalysis and biological mass spectrometry (LC-MS, GC-MS); exploitation of molecular recognition mechanisms in analytical separations (immunoaffinity chromatography, molecular imprinting); novel sample pretreatment techniques (solid phase extraction-microextraction, chromatographic techniques in bioanalysis, pharmaceutical-toxicological analysis)
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are organizing a Special Issue entitled "Analytical Developments in Mapping the Polar Metabolome" in Metabolites (MDPI).

Holistic analysis and simultaneous study of a plethora of small endogenous molecules derived from a living system constitute one of the greatest advantages of metabolomics. Metabolomics-based studies still face significant analytical challenges, mainly by virtue of the physicochemical diversity of endogenous compounds and their different concentration ranges, whose investigation requires more advanced analytical strategies. Hence, until now, no individual analytical method has been able to determine the properties of all metabolites/lipids. Liquid chromatography–mass spectrometry (LC-MS) represents a major technological advancement in the field; the recent development and evolution of metabolomics-based methodologies have contributed to discovering novel, promising and validated biomarkers, as well as elucidating novel pathophysiological mechanisms. Τhe continuous exploration and analysis of new systems, using state-of-the-art technologies, could solve remaining challenges in analytical and bioanalytical chemistry and help establish accurate tools for exploring major pathways and molecules critical for several mechanisms of life. One major remaining challenge is the exploration of the polar metabolome. A majority of key target analytes are primary metabolites involved in the central metabolism, e.g., biosynthetic pathways such as glycolysis, amino acid metabolism or the Krebs cycle. The role of these molecules is important for a number of life mechanisms, so there is an urgent need to determine effective and accurate measurements. However, these metabolites are highly polar molecules, making their analysis challenging. Significant recent efforts by the research community have invested in the development of methods aimed at exploring the polar metabolome. The current SI aims to present the most recent approaches and perspectives with regard to the application of LC-MS in mapping the polar metabolome.

We welcome articles and reviews, among other types of papers, to this Special Issue.

We look forward to receiving your contributions.

Detailed instructions for submission are presented below. (Please follow the detailed Guide to Authors on the journal’s website.)

Dr. Olga Angeliki Begou
Prof. Dr. Georgios Theodoridis
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. Metabolites 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 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

  • metabolomics/metabonomics
  • polar metabolome
  • mass spectrometry
  • metabolic profiling
  • hyphenated techniques
  • LC-MS

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Published Papers (3 papers)

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19 pages, 1301 KiB  
Article
Quality Control in Targeted GC-MS for Amino Acid-OMICS
by Dimitrios Tsikas and Bibiana Beckmann
Metabolites 2023, 13(9), 986; https://doi.org/10.3390/metabo13090986 - 31 Aug 2023
Viewed by 1446
Abstract
Gas chromatography-mass spectrometry (GC-MS) is suitable for the analysis of non-polar analytes. Free amino acids (AA) are polar, zwitterionic, non-volatile and thermally labile analytes. Chemical derivatization of AA is indispensable for their measurement by GC-MS. Specific conversion of AA to their unlabeled methyl [...] Read more.
Gas chromatography-mass spectrometry (GC-MS) is suitable for the analysis of non-polar analytes. Free amino acids (AA) are polar, zwitterionic, non-volatile and thermally labile analytes. Chemical derivatization of AA is indispensable for their measurement by GC-MS. Specific conversion of AA to their unlabeled methyl esters (d0Me) using 2 M HCl in methanol (CH3OH) is a suitable derivatization procedure (60 min, 80 °C). Performance of this reaction in 2 M HCl in tetradeutero-methanol (CD3OD) generates deuterated methyl esters (d3Me) of AA, which can be used as internal standards in GC-MS. d0Me-AA and d3Me-AA require subsequent conversion to their pentafluoropropionyl (PFP) derivatives for GC-MS analysis using pentafluoropropionic anhydride (PFPA) in ethyl acetate (30 min, 65 °C). d0Me-AA-PFP and d3Me-AA-PFP derivatives of AA are readily extractable into water-immiscible, GC-compatible organic solvents such as toluene. d0Me-AA-PFP and d3Me-AA-PFP derivatives are stable in toluene extracts for several weeks, thus enabling high throughput quantitative measurement of biological AA by GC-MS using in situ prepared d3Me-AA as internal standards in OMICS format. Here, we describe the development of a novel OMICS-compatible QC system and demonstrate its utility for the quality control of quantitative analysis of 21 free AA and metabolites in human plasma samples by GC-MS as Me-PFP derivatives. The QC system involves cross-standardization of the concentrations of the AA in their aqueous solutions at four concentration levels and a quantitative control of AA at the same four concentration levels in pooled human plasma samples. The retention time (tR)-based isotope effects (IE) and the difference (δ(H/D) of the retention times of the d0Me-AA-PFP derivatives (tR(H)) and the d3Me-AA-PFP derivatives (tR(D)) were determined in study human plasma samples of a nutritional study (n = 353) and in co-processed QC human plasma samples (n = 64). In total, more than 400 plasma samples were measured in eight runs in seven working days performed by a single person. The proposed QC system provides information about the quantitative performance of the GC-MS analysis of AA in human plasma. IE, δ(H/D) and a massive drop of the peak area values of the d3Me-AA-PFP derivatives may be suitable as additional parameters of qualitative analysis in targeted GC-MS amino acid-OMICS. Full article
(This article belongs to the Special Issue Analytical Developments in Mapping the Polar Metabolome)
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12 pages, 2720 KiB  
Article
Optimization of Carob Products Preparation for Targeted LC-MS/MS Metabolomics Analysis
by Olga Deda, Olga Begou, Helen Gika, Georgios Theodoridis and Agapios Agapiou
Metabolites 2023, 13(5), 645; https://doi.org/10.3390/metabo13050645 - 9 May 2023
Cited by 3 | Viewed by 1895
Abstract
Carob (Ceratonia siliqua) is an exceptional source of significant bioactive compounds with great economic importance in the Mediterranean region, where it is widely cultivated. Carob fruit is used for the production of a variety of products and commodities such as powder, [...] Read more.
Carob (Ceratonia siliqua) is an exceptional source of significant bioactive compounds with great economic importance in the Mediterranean region, where it is widely cultivated. Carob fruit is used for the production of a variety of products and commodities such as powder, syrup, coffee, flour, cakes, and beverages. There is growing evidence of the beneficial effects of carob and the products made from it on a range of health problems. Therefore, metabolomics could be used to explore the nutrient-rich compounds of carob. Sample preparation is a crucial step in metabolomics-based analysis and has a great impact on the quality of the data obtained. Herein, sample preparation of carob syrup and powder was optimized, to enable highly efficient metabolomics-based HILIC-MS/MS analysis. Pooled powder and syrup samples were extracted under different conditions by adjusting pH, solvent type, and sample weight to solvent volume ratio (Wc/Vs). The metabolomics profiles obtained were evaluated using the established criteria of total area and number of maxima. It was observed that the Wc/Vs ratio of 1:2 resulted in the highest number of metabolites, regardless of solvent type or pH. Aqueous acetonitrile with a Wc/Vs ratio of 1:2 satisfied all established criteria for both carob syrup and powder samples. However, when the pH was adjusted, basic aqueous propanol 1:2 Wc/Vs and acidic aqueous acetonitrile 1:2 Wc/Vs provided the best results for syrup and powder, respectively. We strongly believe that the current study could support the standardization of the metabolomics sample preparation process to enable more efficient LC-MS/MS carob analysis. Full article
(This article belongs to the Special Issue Analytical Developments in Mapping the Polar Metabolome)
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13 pages, 1433 KiB  
Article
Untargeted Metabolomics Pilot Study Using UHPLC-qTOF MS Profile in Sows’ Urine Reveals Metabolites of Bladder Inflammation
by Petros Pousinis, Christina Virgiliou, Thomai Mouskeftara, Sofia Chalvatzi, Fotios Kroustallas, Eleftherios Panteris, Georgios A. Papadopoulos, Paschalis Fortomaris, Michaela Cernat, Leonidas Leontides and Olga Begou
Metabolites 2022, 12(12), 1186; https://doi.org/10.3390/metabo12121186 - 28 Nov 2022
Viewed by 2367
Abstract
Urinary tract infections (UTI) of sows (characterized by ascending infections of the urinary bladder (cyst), ureters, and renal pelvis), are major health issues with a significant economic impact to the swine industry. The current detection of UTI incidents lacks sensitivity; thus, UTIs remain [...] Read more.
Urinary tract infections (UTI) of sows (characterized by ascending infections of the urinary bladder (cyst), ureters, and renal pelvis), are major health issues with a significant economic impact to the swine industry. The current detection of UTI incidents lacks sensitivity; thus, UTIs remain largely under-diagnosed. The value of metabolomics in unraveling the mechanisms of sow UTI has not yet been established. This study aims to investigate the urine metabolome of sows for UTI biomarkers. Urine samples were collected from 58 culled sows from a farrow-to-finish herd in Greece. Urine metabolomic profiles in 31 healthy controls and in 27 inflammatory ones were evaluated. UHPLC-qTOF MS/MS was applied for the analysis with a combination of multivariate and univariate statistical analysis. Eighteen potential markers were found. The changes in several urine metabolites classes (nucleosides, indoles, isoflavones, and dipeptides), as well as amino-acids allowed for an adequate discrimination between the study groups. Identified metabolites were involved in purine metabolism; phenylalanine; tyrosine and tryptophan biosynthesis; and phenylalanine metabolism. Through ROC analysis it was shown that the 18 identified metabolite biomarkers exhibited good predictive accuracy. In summary, our study provided new information on the potential targets for predicting early and accurate diagnosis of UTI. Further, this information also sheds light on how it could be applied in live animals. Full article
(This article belongs to the Special Issue Analytical Developments in Mapping the Polar Metabolome)
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