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Metabolites
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Open Questions in Metabolomics
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Open Questions in Metabolomics

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Advances in Metabolomics".

Deadline for manuscript submissions: closed (30 September 2023) | Viewed by 5710

Special Issue Editor

Dr. Volker Behrends

E-Mail Website
Guest Editor
Health Sciences Research Centre, University of Roehampton, London SW15 4JD, UK
Interests: targeted metabolomics; isotope labelling; microbial metabolomics; GC-MS; LC-MS; NMR
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The field of metabolomics has evolved from a field based on and driven by method development and validation into a dynamic and growing industry, creating new challenges and opportunities for researchers and service providers alike.

This Special Issue of Metabolites provides a platform for authors to share their latest findings, insights, and perspectives on the most interesting open questions in the field.

We invite submissions of original research articles, reviews, perspectives, and commentaries that showcase the cutting-edge advancements and tackle the open questions in metabolomics. We welcome contributions that explore unanswered questions on platform compatibility and comparability, challenges and opportunities around translation, bottlenecks preventing progress and other current challenges and future opportunities for the field.

Dr. Volker Behrends
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 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

  • translational metabolomics
  • omics integration
  • platform compatibility
  • lab-to-lab reproducibility
  • workflow standardization
  • in vitro and in vivo labelling
  • open science
  • data availability
  • non-model species

Published Papers (4 papers)

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Research

17 pages, 1749 KiB  
Article
Tear and Saliva Metabolomics in Evaporative Dry Eye Disease in Females
by Fredrik A. Fineide, Behzod Tashbayev, Katja B. P. Elgstøen, Elise M. Sandås, Helge Rootwelt, Håvard Hynne, Xiangjun Chen, Sten Ræder, Jelle Vehof, Darlene Dartt, Janicke L. Jensen and Tor P. Utheim
Metabolites 2023, 13(11), 1125; https://doi.org/10.3390/metabo13111125 - 2 Nov 2023
Viewed by 1456
Abstract
Accurate diagnosis of dry eye disease (DED) is challenging, and even today there is no gold standard biomarker of DED. Hypothesis-free global metabolomic studies of tears from DED patients have great potential to discover metabolites and pathways affected in the pathophysiology of DED, [...] Read more.
Accurate diagnosis of dry eye disease (DED) is challenging, and even today there is no gold standard biomarker of DED. Hypothesis-free global metabolomic studies of tears from DED patients have great potential to discover metabolites and pathways affected in the pathophysiology of DED, and to identify possible future biomarkers. These metabolites and biomarkers could be important for diagnosing and monitoring disease as well as for new therapeutic targets and strategies. As DED is associated with dry mouth, this study aimed to perform metabolomic analyses of tears and saliva from patients with decreased tear film break-up time but normal Schirmer test, and age-matched controls with both tear production and stability within physiological range. We applied strict inclusion criteria to reduce sampling bias in the metabolomic analyses and selected only age-matched females with Schirmer test values between 10–15 mm/5 min. The tear film analysis arm included 19 patients (with tear film break-up time 0–5 s) and 12 controls (with tear film break-up time 10–30 s), while the salivary analysis arm consisted of a subset which included 18 patients and six controls. Metabolomic analyses were performed using liquid chromatography and high-resolution mass spectrometry. Analyses using a global database search detected a total of 56 metabolites in tear samples that were significantly different between the groups. Of these, several have known associations with DED. These metabolites are present in meibum and have anti-oxidative characteristics or associations with the ocular microbiome, and altered concentrations suggest that they may play a significant role in DED associated with decreased tear film stability. In saliva, hypotaurine levels were lower among patients with tear film instability. In this pilot study, we found different levels of several metabolites in patients with decreased tear film break-up time that may have associations with DED. Future studies are required to replicate our findings and clarify the exact roles of these metabolites. Full article
(This article belongs to the Special Issue Open Questions in Metabolomics)
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22 pages, 2678 KiB  
Article
Urinary Metabolite Profiling to Non-Invasively Monitor the Omega-3 Index: An Exploratory Secondary Analysis of a Randomized Clinical Trial in Young Adults
by Brittany C. MacIntyre, Meera Shanmuganathan, Shannon L. Klingel, Zachary Kroezen, Erick Helmeczi, Na-Yung Seoh, Vanessa Martinez, Adrian Chabowski, Zeny Feng, Philip Britz-McKibbin and David M. Mutch
Metabolites 2023, 13(10), 1071; https://doi.org/10.3390/metabo13101071 - 12 Oct 2023
Viewed by 1840
Abstract
The Omega-3 Index (O3I) reflects eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) content in erythrocytes. While the O3I is associated with numerous health outcomes, its widespread use is limited. We investigated whether urinary metabolites could be used to non-invasively monitor the O3I in [...] Read more.
The Omega-3 Index (O3I) reflects eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) content in erythrocytes. While the O3I is associated with numerous health outcomes, its widespread use is limited. We investigated whether urinary metabolites could be used to non-invasively monitor the O3I in an exploratory analysis of a previous placebo-controlled, parallel arm randomized clinical trial in males and females (n = 88) who consumed either ~3 g/d olive oil (OO; control), EPA, or DHA for 12 weeks. Fasted blood and first-void urine samples were collected at baseline and following supplementation, and they were analyzed via gas chromatography and multisegment injection–capillary electrophoresis–mass spectrometry (MSI-CE-MS), respectively. We tentatively identified S-carboxypropylcysteamine (CPCA) as a novel urinary biomarker reflecting O3I status, which increased following both EPA and DHA (p < 0.001), but not OO supplementation, and was positively correlated to the O3I (R = 0.30, p < 0.001). Additionally, an unknown dianion increased following DHA supplementation, but not EPA or OO. In ROC curve analyses, CPCA outperformed all other urinary metabolites in distinguishing both between OO and EPA or DHA supplementation groups (AUC > 80.0%), whereas the unknown dianion performed best in discriminating OO from DHA alone (AUC = 93.6%). Candidate urinary biomarkers of the O3I were identified that lay the foundation for a non-invasive assessment of omega-3 status. Full article
(This article belongs to the Special Issue Open Questions in Metabolomics)
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11 pages, 1384 KiB  
Article
Exhaled Breath Analysis Using Selected Ion Flow Tube Mass Spectrometry and Disease Severity in Heart Failure
by Wai Hong Wilson Tang, Lily Tranchito, Chonyang Albert, Zeynep G. Gul, Frank S. Cikach, Jr., David Grove, Yuping Wu and Raed A. Dweik
Metabolites 2023, 13(10), 1049; https://doi.org/10.3390/metabo13101049 - 3 Oct 2023
Cited by 1 | Viewed by 1121
Abstract
Exhaled breath volatile organic compounds (VOCs) are elevated in heart failure (HF). The ability of VOCs to predict long term cardiovascular mortality and morbidity has not been independently verified. In 55 patients admitted with acute decompensated heart failure (ADHF), we measured exhaled breath [...] Read more.
Exhaled breath volatile organic compounds (VOCs) are elevated in heart failure (HF). The ability of VOCs to predict long term cardiovascular mortality and morbidity has not been independently verified. In 55 patients admitted with acute decompensated heart failure (ADHF), we measured exhaled breath acetone and pentane levels upon admission and after 48 h of diuresis. In a separate cohort of 51 cardiac patients undergoing cardiopulmonary exercise testing (CPET), we measured exhaled breath acetone and pentane levels before and at peak exercise. In the ADHF cohort, admission acetone levels correlated with lower left ventricular ejection fraction (LVEF, r = −0.297, p = 0.035). Greater weight loss with diuretic therapy correlated with a greater reduction in both acetone levels (r = −0.398, p = 0.003) and pentane levels (r = −0.309, p = 0.021). In patients with above-median weight loss (≥4.5 kg), patients demonstrated significantly greater percentage reduction in acetone (59% reduction vs. 7% increase, p < 0.001) and pentane (23% reduction vs. 2% reduction, p = 0.008). In the CPET cohort, admission acetone and pentane levels correlated with higher VE/VCO2 (r = 0.39, p = 0.005), (r = 0.035, p = 0.014). However, there were no significant correlations between baseline or peak exercise acetone and pentane levels and peak VO2. In longitudinal follow-up with a median duration of 33 months, patients with elevated exhaled acetone and pentane levels experienced higher composite adverse events of death, ventricular assist device implantation, or orthotopic heart transplantation. In patients admitted with ADHF, higher exhaled breath acetone levels are associated with lower LVEF and poorer outcomes, and greater reductions in exhaled breath acetone and pentane tracked with greater weight loss. Exhaled acetone and pentane may be novel biomarkers in heart failure worthy of future investigation. Full article
(This article belongs to the Special Issue Open Questions in Metabolomics)
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16 pages, 3353 KiB  
Article
The Effect of Organic and Conventional Cultivation Systems on the Profile of Volatile Organic Compounds in Winter Wheat Grain, Including Susceptibility to Fusarium Head Blight
by Maciej Buśko, Anna Gracka, Henryk Jeleń, Kinga Stuper Szablewska, Anna Przybylska-Balcerek, Lidia Szwajkowska-Michałek and Tomasz Góral
Metabolites 2023, 13(10), 1045; https://doi.org/10.3390/metabo13101045 - 30 Sep 2023
Viewed by 916
Abstract
The grain of 30 winter wheat cultivars differing in terms of their resistance to FHB (Fusarium head blight) was tested. The cultivars were grown in four variants of field trials established in a split-plot design: control without fungicides, chemical control of FHB with [...] Read more.
The grain of 30 winter wheat cultivars differing in terms of their resistance to FHB (Fusarium head blight) was tested. The cultivars were grown in four variants of field trials established in a split-plot design: control without fungicides, chemical control of FHB with fungicides after Fusarium inoculation, Fusarium head inoculation, and organic cultivation. The profile of volatile compounds in grain samples was determined by mean headspace–solid phase microextraction and analyzed by gas chromatography time-of-flight mass spectroscopy. The identified volatile profile comprised 146 compounds belonging to 14 chemical groups. The lowest abundance of volatile organic compounds (VOCs) was found for the organic cultivation variant. The performed discriminant analysis facilitated the complete separation of grain for individual experimental variants based on the number of VOCs decreasing from 116 through 62, 37 down to 14. The grain from organic farming was characterized by a significantly different VOCs profile than the grain from the other variants of the experiment. The compounds 1-methylcycloheptanol, 2-heptanone, 2(3H)-furanone, and 5-hexyldihydro-2(3H)-furanone showed statistically significant differences between all four experimental variants. Full article
(This article belongs to the Special Issue Open Questions in Metabolomics)
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