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Metabolites
Special Issues
Advances in NMR- and MS-Based Metabolomics and Its Applications
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Advances in NMR- and MS-Based Metabolomics and Its Applications

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

Deadline for manuscript submissions: 4 November 2026 | Viewed by 3862

Editors

Prof. Dr. Anna Maria D’Ursi

E-Mail Website
Guest Editor
Department of Pharmacy, University of Salerno, Via Giovanni Paolo II, 132, 84084 Fisciano, Italy
Interests: metabolomics; NMR; peptides
Special Issues, Collections and Topics in MDPI journals
Dr. Carmen Marino

E-Mail Website
Guest Editor
Department of Pharmacy, University of Salerno, Via Giovanni Paolo II, 132, 84084 Fisciano, Italy
Interests: metabolomics; NMR; peptides; nutraceuticals; omics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metabolomics using nuclear magnetic resonance (NMR) and mass spectrometry (MS) is one of the most recent omics sciences that finds application in the clinical and nutraceutical fields. Its holistic vision and integration with new approaches, both analogical and downstream bioinformatic analysis, make metabolomics the science par excellence for the evaluation of diagnostic and prognostic biomarkers in the context of pathologies, as well as in the assessment of functionality, mechanism of action, and side effects of a therapy or a nutraceutical. In this Special Issue, we encourage the submission of all metabolomics works that present innovative approaches or complex biological systems and that aim to characterize the biomarkers of a pathology or to evaluate the mechanism of action and side effects of a pharmacological and/or integrative therapy.

Prof. Dr. Anna Maria D’Ursi
Dr. Carmen Marino
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized 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

  • NMR
  • MS
  • biofluids
  • machine learning
  • tissue
  • cells cultures
  • nutraceuticals

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Published Papers (3 papers)

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Research

15 pages, 3209 KB  
Article
An NMR-Based Protocol for Profiling the Endo- and Exo-Metabolomes in Aβ1-42 Treated Human Astrocytes from Healthy and Alzheimer’s Disease Donors
by Elisa Bientinesi, Alessia Vignoli, Sara Ristori, Maria Salobehaj, Gianmarco Bertoni, Daniela Monti and Leonardo Tenori
Metabolites 2026, 16(3), 173; https://doi.org/10.3390/metabo16030173 - 6 Mar 2026
Viewed by 833
Abstract
Background/Objectives: Astrocytes play a critical role in maintaining brain homeostasis and are increasingly recognized as active contributors to neurodegenerative processes. Metabolic dysfunction in astrocytes has been implicated in the onset and progression of Alzheimer’s disease (AD), yet the underlying metabolic alterations remain [...] Read more.
Background/Objectives: Astrocytes play a critical role in maintaining brain homeostasis and are increasingly recognized as active contributors to neurodegenerative processes. Metabolic dysfunction in astrocytes has been implicated in the onset and progression of Alzheimer’s disease (AD), yet the underlying metabolic alterations remain poorly characterized. Methods: We used an optimized protocol for untargeted metabolomic profiling of both intracellular and extracellular compartments of primary human astrocytes derived from AD patients and healthy subjects (HS) using 1H nuclear magnetic resonance (NMR) spectroscopy. Cells were treated with oligomeric Aβ1-42 to model pathological conditions. Results: Aβ1-42 treatment induced intracellular metabolic alterations in both AD and HS astrocytes, including a consistent reduction in phosphocreatine, potentially indicating impaired energy-buffering capacity. Notably, a decrease in β-alanine was observed only in AD astrocytes, suggesting alterations in carnosine-related antioxidant defence. Analysis of conditioned media revealed differential responses between groups: AD astrocytes showed increased extracellular levels of 2-oxoglutarate, citrate, and glycine, whereas HS astrocytes exhibited reduced extracellular levels of leucine and isoleucine, suggesting distinct adaptive metabolic responses to Aβ-induced stress. However, none of these differences remained statistically significant after correction for multiple testing. Conclusions: These findings suggest that NMR-based metabolomics can detect subtle metabolic shifts in human astrocyte models of AD and HS exposed to amiloidogenic challenge. Given the limited sample size and the exploratory design adopted, the results should be interpreted as preliminary and require validation in larger, better-matched cohorts. Nevertheless, this study provides a methodological framework and generates biologically plausible hypotheses regarding astrocyte metabolic responses relevant to AD pathophysiology. Full article
(This article belongs to the Special Issue Advances in NMR- and MS-Based Metabolomics and Its Applications)
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21 pages, 7848 KB  
Article
1H NMR-Based Metabolomics in Pediatric Acute Lymphoblastic Leukemia: A Pilot Study of Plasma and Cerebrospinal Fluid Profiles
by Agata Serrafi, Małgorzata Pupek, Łukasz Lewandowski, Anna Janicka-Kłos, Andrzej Wasilewski, Adrian Kasprzak, Agnieszka Matera-Witkiewicz, Tomasz Zatoński, Katarzyna Połtyn-Zaradna, Milena Ściskalska, Tomasz Brutkowski and Bernarda Kazanowska
Metabolites 2026, 16(3), 160; https://doi.org/10.3390/metabo16030160 - 28 Feb 2026
Viewed by 1168
Abstract
Background/Objectives: This pilot study aimed to evaluate the metabolic profiles in plasma and cerebrospinal fluid (CSF) of 14 patients with acute lymphoblastic leukemia (ALL) and plasma of a control group, using proton magnetic resonance spectroscopy (1H NMR). Methods: Multivariate analysis, including [...] Read more.
Background/Objectives: This pilot study aimed to evaluate the metabolic profiles in plasma and cerebrospinal fluid (CSF) of 14 patients with acute lymphoblastic leukemia (ALL) and plasma of a control group, using proton magnetic resonance spectroscopy (1H NMR). Methods: Multivariate analysis, including orthogonal partial least-squares discriminant analysis (OPLS-DA), was used to analyze the metabolome composition. Results: Significant differences in plasma metabolic profiles were found between the ALL and control groups. We detected elevated levels of formate, citrate, and glycerophosphocholine (GPC), along with decreased concentrations of glutamine and myo-inositol. The OPLS-DA model showed stability, with R2Y = 69.7% and Q2 = 45.15%. Additionally, we observed differences in chemical shifts for leucine, myo-inositol, alanine, phenylalanine, and valine between CSF and plasma in patients with ALL. Conclusions: Our findings suggest that metabolomic analysis with 1H NMR is a promising tool for identifying potential molecular biomarkers and for deepening our understanding of metabolic reprogramming in pediatric ALL. The observed metabolic differences highlight the potential involvement of the central nervous system in the disease’s pathophysiology. Full article
(This article belongs to the Special Issue Advances in NMR- and MS-Based Metabolomics and Its Applications)
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15 pages, 2013 KB  
Article
Effects of Nicotine on SH-SY5Y Cells: An NMR-Based Metabolomic Study
by Enza Napolitano, Carmen Marino, Manuela Grimaldi, Michela Buonocore and Anna Maria D’Ursi
Metabolites 2025, 15(11), 752; https://doi.org/10.3390/metabo15110752 - 20 Nov 2025
Cited by 2 | Viewed by 1407
Abstract
Background/Objectives: Nicotine is a naturally occurring alkaloid primarily found in Nicotiana tabacum. This phytochemical is well known for its addictive properties, and its consumption—particularly through tobacco smoking—is strongly associated with an increased risk of malignancies, metabolic dysfunctions, and cardiovascular as well [...] Read more.
Background/Objectives: Nicotine is a naturally occurring alkaloid primarily found in Nicotiana tabacum. This phytochemical is well known for its addictive properties, and its consumption—particularly through tobacco smoking—is strongly associated with an increased risk of malignancies, metabolic dysfunctions, and cardiovascular as well as respiratory diseases. Despite these adverse effects, several studies have also reported beneficial actions of nicotine, including the enhancement of cognitive functions in several neurodegenerative diseases. Methods: To better elucidate the multiple effects of nicotine and clarify their underlying mechanisms, we performed an NMR-based metabolomic analysis of SH-SY5Y neuroblastoma cells exposed to nicotine action. Results: Our results indicate that nicotine modulates mitochondrial function and membrane turnover, thereby influencing mitochondrial bioenergetics, synaptic plasticity, and connectivity. Conclusions: Collectively, these findings may contribute, at least in part, to explaining the neuroprotective effects of nicotine described in preclinical models of neurodegenerative disease. Full article
(This article belongs to the Special Issue Advances in NMR- and MS-Based Metabolomics and Its Applications)
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