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Special Issue "Advances in Metabolomics and Small Molecules Analysis"

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

Deadline for manuscript submissions: closed (20 September 2023) | Viewed by 861

Special Issue Editor

Skolkovo Institute of Science and Technology, Moscow 121205, Russia
Interests: mass spectrometry; ion chemistry; ionization techniques; metabolomics; isotope exchange
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The identification of small molecules using mass spectrometry has become the method of choice for many areas including drug screening, ecological monitoring, metabolomics, the identification of toxins, narcotics, etc., in complex natural and biological samples. In recent decades, considerable progress has been achieved in the development of novel scientific instruments and analytical methodologies, the creating of the datasets and databases, as well as the development of data processing approaches and corresponding software. These achievements, along with the rapid spread of LC-MS/MS and GC-MS systems, has advanced metabolomics to a new level.

With this, we welcome original research articles and state-of-the-art reviews including, but not limited to, the following topics:

  • Comprehensive reviews of the modern analytical instruments, databases, software, and research methodologies used in mass spectrometry-based metabolomics and small molecule identification approaches.
  • Metabolomics and small molecules analysis in healthcare. Search for the novel biomarkers of diseases, understanding of the metabiological pathways, and transition to personalized medicine.
  • Environmental analysis using mass spectrometry, including environmental toxicology, studies of natural organic matter, understanding interactions between plants and soil microflora, and the environmental impact of the drug consumption.
  • Metabolomics and small molecules identification in agriculture, food security, the food industry, and nutrition.
  • Analysis of small molecules for industry and energy areas including petroleomics, biofuel production, waste recycling.

Dr. Yury I. Kostyukevich
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. 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.


  • mass spectrometry
  • metabolomics
  • chromatography
  • small molecule identification
  • biomarkers
  • toxicology
  • machine learning
  • isotope exchange

Published Papers (1 paper)

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Untargeted Lipidomics after D2O Administration Reveals the Turnover Rate of Individual Lipids in Various Organs of Living Organisms
Int. J. Mol. Sci. 2023, 24(14), 11725; https://doi.org/10.3390/ijms241411725 - 21 Jul 2023
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The administration of low doses of D2O to living organisms was used for decades for the investigation of metabolic pathways and for the measurement of the turnover rate for specific compounds. Usually, the investigation of the deuterium uptake in lipids is [...] Read more.
The administration of low doses of D2O to living organisms was used for decades for the investigation of metabolic pathways and for the measurement of the turnover rate for specific compounds. Usually, the investigation of the deuterium uptake in lipids is performed by measuring the deuteration level of the palmitic acid residue using GC-MS instruments, and to our knowledge, the application of the modern untargeted LC-MS/MS lipidomics approaches was only reported a few times. Here, we investigated the deuterium uptake for >500 lipids for 13 organs and body liquids of mice (brain, lung, heart, liver, kidney, spleen, plasma, urine, etc.) after 4 days of 100% D2O administration. The maximum deuteration level was observed in the liver, plasma, and lung, while in the brain and heart, the deuteration level was lower. Using MS/MS, we demonstrated the incorporation of deuterium in palmitic and stearic fragments in lipids (PC, PE, TAG, PG, etc.) but not in the corresponding free forms. Our results were analyzed based on the metabolic pathways of lipids. Full article
(This article belongs to the Special Issue Advances in Metabolomics and Small Molecules Analysis)
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