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Insights in Metabolomics: Chromatography and Mass Spectrometry Applications in Cancer Research

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Endocrinology and Metabolism".

Deadline for manuscript submissions: closed (20 April 2026) | Viewed by 2317

Special Issue Editors

Dr. Catarina Luís

E-Mail Website
Guest Editor
1. Faculdade de Ciências da Vida, Universidade da Madeira, Campus da Penteada, 9020-105 Funchal, Portugal
2. CQM—Centro de Química da Madeira, Universidade da Madeira, Campus da Penteada, 9020-105 Funchal, Portugal
Interests: analytical methods; metabolomics; cancer biomarkers; diagnosis
Special Issues, Collections and Topics in MDPI journals
Dr. Rosa Perestrelo

E-Mail Website
Guest Editor
CQM—Centro de Química da Madeira, Universidade da Madeira, Campus da Penteada, 9020-105 Funchal, Portugal
Interests: development of miniaturization extraction techniques with application in food analysis; food bioactive and secondary metabolites; food molecular markers; food authenticity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metabolomics is transforming molecular cancer research by analyzing small-molecule metabolites to uncover tumor-specific alterations. Chromatography (LC, GC) and mass spectrometry (MS) enable the high-resolution separation and precise identification of cancer-related metabolites, with LC-MS being particularly effective in the detection of subtle metabolic changes. These techniques promote the discovery of biomarker, revealing the metabolic signatures linked to cancer progression, and illuminate oncometabolism, such as TCA cycle disruptions and oncometabolite accumulation. Metabolomics also supports molecular-targeted therapies by identifying metabolic vulnerabilities and enhances precision oncology by predicting individual treatment responses. This Special Issue highlights recent advancements in chromatography- and MS-based metabolomics and their impact on molecular cancer research. By exploring cutting-edge analytical techniques, it aims to improve our understanding of tumor metabolism, biomarker identification, and the development of targeted therapy, fostering innovation in cancer diagnostics and treatments.

Dr. Catarina Luís
Dr. Rosa Perestrelo
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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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
  • chromatography
  • mass spectrometry
  • molecular oncology
  • cancer pathways
  • precision medicine

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Published Papers (2 papers)

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Research

15 pages, 1165 KB  
Article
Urinary Volatilomic Signatures for Non-Invasive Detection of Lung Cancer: A HS-SPME/GC-MS Proof-of-Concept Study
by Patrícia Sousa, Pedro H. Berenguer, Catarina Luís, José S. Câmara and Rosa Perestrelo
Int. J. Mol. Sci. 2026, 27(2), 982; https://doi.org/10.3390/ijms27020982 - 19 Jan 2026
Viewed by 633
Abstract
Lung cancer (LC) remains the leading cause of cancer-related death worldwide, largely due to late-stage diagnosis and the limited performance of current screening strategies. In this preliminary study, headspace solid-phase microextraction coupled with gas chromatography–mass spectrometry (HS-SPME/GC-MS) was used to comprehensively characterize the [...] Read more.
Lung cancer (LC) remains the leading cause of cancer-related death worldwide, largely due to late-stage diagnosis and the limited performance of current screening strategies. In this preliminary study, headspace solid-phase microextraction coupled with gas chromatography–mass spectrometry (HS-SPME/GC-MS) was used to comprehensively characterize the urinary volatilome of LC patients and healthy controls (HCs), with the dual aim of defining an LC-associated volatilomic signature and identifying volatile organic metabolites (VOMs) with discriminatory potential. A total of 56 VOMs spanning multiple chemical classes were identified, revealing a distinct metabolic footprint between groups. LC patients exhibited markedly increased levels of terpenoids and aldehydes, consistent with heightened oxidative stress, including lipid peroxidation, and perturbed metabolic pathways, whereas HCs showed a predominance of sulphur-containing compounds and volatile phenols, likely reflecting active sulphur amino acid metabolism and/or microbial-derived processes. Multivariate modelling using partial least squares-discriminant analysis (PLS-DA, R2 = 0.961; Q2 = 0.941; p < 0.001), supported by hierarchical clustering, demonstrated robust and clearly separated group stratification. Among the detected VOMs, octanal, dehydro-p-cymene, 2,6-dimethyl-7-octen-2-ol and 3,7-dimethyl-3-octanol displayed the highest discriminative power, emerging as promising candidate urinary biomarkers of LC. These findings provide proof-of-concept that HS-SPME/GC-MS-based urinary volatilomic profiling can capture disease-specific molecular signatures and may serve as a non-invasive approach to support the early detection of LC, warranting validation in independent cohorts and integration within future multi-omics diagnostic frameworks. Full article
(This article belongs to the Special Issue Insights in Metabolomics: Chromatography and Mass Spectrometry Applications in Cancer Research)
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15 pages, 1254 KB  
Article
Salivary Metabolomics Discloses Metabolite Signatures of Oral Leukoplakia with and Without Dysplasia
by Elena Ferrari, Rita Antonelli, Mariana Gallo, Marco Meleti, Giacomo Setti, Adele Mucci, Valeria Righi, Anna Gambini, Cristina Magnoni, Alberto Spisni and Thelma A. Pertinhez
Int. J. Mol. Sci. 2025, 26(13), 6519; https://doi.org/10.3390/ijms26136519 - 7 Jul 2025
Cited by 1 | Viewed by 1242
Abstract
Leukoplakia is a condition marked by white patches on the inner surfaces of the oral cavity. Its potential to progress to oral squamous cell carcinoma underscores the need for effective screening and early diagnosis procedures. We employed NMR-based salivary and tissue metabolomics to [...] Read more.
Leukoplakia is a condition marked by white patches on the inner surfaces of the oral cavity. Its potential to progress to oral squamous cell carcinoma underscores the need for effective screening and early diagnosis procedures. We employed NMR-based salivary and tissue metabolomics to identify potential biomarkers for leukoplakia and dysplastic leukoplakia. Univariate and multivariate methods were used to evaluate the NMR-derived metabolite concentrations. The salivary metabolite profile of leukoplakia exhibited specific alterations compared to healthy controls. These metabolic changes were more pronounced in cases of dysplastic lesions. Multivariate ROC curve analysis, based on a selection of salivary metabolites, ascribed high diagnostic accuracy to the models that discriminate between dysplastic and healthy cases. However, NMR analysis of tissue biopsies was ineffective in extracting metabolic signatures to differentiate between lesional, peri-lesional, and healthy tissues. Our pilot study employing a metabolomics-based approach led to the development of salivary models that represent a complementary strategy for clinically detecting leukoplakia. However, larger-scale validation is required to fully evaluate their diagnostic potential and to effectively stratify leukoplakia patients according to dysplasia status. Full article
(This article belongs to the Special Issue Insights in Metabolomics: Chromatography and Mass Spectrometry Applications in Cancer Research)
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