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Molecules
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NMR and MRI in Materials Analysis: Opportunities and Challenges
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NMR and MRI in Materials Analysis: Opportunities and Challenges

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 31 October 2026 | Viewed by 4251

Special Issue Editor

Prof. Dr. Igor Serša

E-Mail Website
Guest Editor
Jozef Stefan Institute, Ljubljana, Slovenia
Interests: magnetic resonance microscopy; current density imaging; thrombolysis; porous materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Magnetic resonance techniques such as nuclear magnetic resonance (NMR), magnetic resonance imaging (MRI) and electron spin resonance (ESR) play an important role in chemical analysis, as they are distinguished by their high specificity, good sensitivity and absence of adverse effects on sample. Although they originated several decades ago, they are still developing rapidly, with method innovations and continuous hardware development enabling a wide range of applications in various scientific fields, including materials science. State-of-the-art scientific articles on the magnetic resonance analysis of various types of materials define the interdisciplinary nature of the research field and its potential applications. Often, these papers are published in specialized journals, which may be cumbersome for readers and make it harder to grasp the subjective goals of the manuscript and related field overview. Therefore, such publications acquire only partial attention, and from only a limited scientific community. For genuine readers, this Special Issue will present an attractive opportunity to sequentially and more easily obtain information concerning the recent advances in magnetic resonance methods in materials chemistry analysis. For the authors, it will be an appropriate choice to publicize their results and classify themselves as active members of the scientific community. This Special Issue shall broadly contain original scientific contributions, focusing primarily on the theoretical and experimental areas of magnetic resonance applications in the analysis of materials chemistry, as indicated by the keywords. Review articles by experts in the field shall also be warmly appreciated.

Prof. Dr. Igor Serša
Guest Editor

Manuscript Submission Information

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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. Molecules is an international peer-reviewed open access semimonthly 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

  • molecular dynamics and transport phenomena in polymers
  • hardening reactions in materials
  • magnetic resonance in analysis of pharmaceutical products
  • contrast agents
  • chemistry of wood and its products
  • thermal and other types of processing of foods
  • electrochemistry and transport phenomena in batteries and other energy storage devices

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Related Special Issue

Published Papers (4 papers)

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Research

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9 pages, 1861 KB  
Communication
Inline NMR Detection of Li+ in Aqueous Solutions Using a Cryogen-Free Magnet at 4.7 T
by Eric Schmid, Jens Hänisch, Frank Hornung, Hermann Nirschl and Gisela Guthausen
Molecules 2026, 31(2), 267; https://doi.org/10.3390/molecules31020267 - 13 Jan 2026
Viewed by 827
Abstract
Lithium is of major importance for many areas of technology, especially batteries, and is therefore relevant to both the industrial and private sectors. High-performance, ideally inline-compatible analytics are important for economical and environmentally friendly lithium extraction. Nuclear Magnetic Resonance is an established analytical [...] Read more.
Lithium is of major importance for many areas of technology, especially batteries, and is therefore relevant to both the industrial and private sectors. High-performance, ideally inline-compatible analytics are important for economical and environmentally friendly lithium extraction. Nuclear Magnetic Resonance is an established analytical method that has already been used in numerous inline applications. For this study on 7Li NMR in flow, a cryogen-free magnet with a variable magnetic field was used, whereby a field strength of 4.7 T was set for the measurements for compatibility reasons. The influences of flow velocity, repetition time, and lithium concentration were investigated in spin echo measurements. This allows for defining limitations and potential fields of application for the measurement setup. In addition, the possibilities of internal pre-polarization were investigated. The results show that the method and setup are well suited for inline flow measurements on 7Li and have great potential for expanding the range of applications. Full article
(This article belongs to the Special Issue NMR and MRI in Materials Analysis: Opportunities and Challenges)
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18 pages, 2311 KB  
Article
TD-NMR-Based Determination of the Entrapped Water Yield of Water-in-Oil-in-Water Double Emulsions: Influence of Xanthan Gum Addition
by Yulin Hu, Ferre Rebry and Paul Van der Meeren
Molecules 2025, 30(24), 4680; https://doi.org/10.3390/molecules30244680 - 6 Dec 2025
Viewed by 633
Abstract
Water-in-oil-in-water (W/O/W) double emulsions (DEs) are considered promising systems for encapsulating, protecting, and delivering hydrophilic compounds. However, their thermodynamic instability limits their practical application. The addition of stabilizers and/or thickeners is a straightforward strategy to improve their stability. However, the high viscosity of [...] Read more.
Water-in-oil-in-water (W/O/W) double emulsions (DEs) are considered promising systems for encapsulating, protecting, and delivering hydrophilic compounds. However, their thermodynamic instability limits their practical application. The addition of stabilizers and/or thickeners is a straightforward strategy to improve their stability. However, the high viscosity of DEs complicates the accurate determination of their entrapped water yield (EY), especially when applying techniques based on phase separation. In this study, two TD-NMR-based techniques (T2 relaxometry, and NMR diffusometry) were compared to analytical photocentrifugation to evaluate their effectiveness in determining the entrapped water yield of DEs formulated with various concentrations (0–0.8 wt%) of xanthan gum (Xan) in the external aqueous (W2) phase. For EY determination, analytical photocentrifugation led to overestimated results for DEs containing xanthan, primarily due to the high viscosity, which inhibited the complete separation between the cream and serum layers. In contrast, after optimizing measurement and analysis conditions to minimize interference from water and/or solute exchange between the inner and outer aqueous phases, T2 relaxometry and NMR diffusometry yielded comparable EY values for all DEs with or without Xan. Hence, these two TD-NMR-based techniques can be considered direct and reliable methods for EY determination in viscous DE system. Full article
(This article belongs to the Special Issue NMR and MRI in Materials Analysis: Opportunities and Challenges)
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15 pages, 1793 KB  
Article
Formation of Racemic Phases of Amino Acids by Liquid-Assisted Resonant Acoustic Mixing Monitored by Solid-State NMR Spectroscopy
by Leeroy Hendrickx, Calogero Quaranta, Emilian Fuchs, Maksim Plekhanov, Mirijam Zobel, Carsten Bolm and Thomas Wiegand
Molecules 2025, 30(18), 3745; https://doi.org/10.3390/molecules30183745 - 15 Sep 2025
Cited by 1 | Viewed by 1412
Abstract
Mechanochemistry has become a fundamental method in various sciences including biology and chemistry. Despite its popularity, the mechanisms behind mechanochemically induced reactions are not very well understood. In previous work, we investigated molecular-recognition processes of molecules capable of forming racemic phases in ball [...] Read more.
Mechanochemistry has become a fundamental method in various sciences including biology and chemistry. Despite its popularity, the mechanisms behind mechanochemically induced reactions are not very well understood. In previous work, we investigated molecular-recognition processes of molecules capable of forming racemic phases in ball mill devices. Solid-state nuclear magnetic resonance (solid-state NMR) was used as the key technique to analyze such events. We now extended this study and focused on mechanochemically induced racemic-phase formations of two representative amino acids, alanine and serine, in a resonant acoustic mixer. The data reveal the importance of adding small amounts of solvents (here water) to facilitate the underlying solid-state molecular-recognition processes. The role of water therein is further studied by deuterium magic-angle spinning (MAS) NMR experiments, also revealing that resonant acoustic mixing (RAM) enables efficient hydrogen to deuterium exchange in enantiopure serine, paving the way to deuterate organic compounds in the RAM device. Full article
(This article belongs to the Special Issue NMR and MRI in Materials Analysis: Opportunities and Challenges)
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Review

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31 pages, 6704 KB  
Review
Nitroxide-Based Contrast Agents for MRI Cancer Diagnostics: Progress, Limitations, and Perspectives
by Dmitry Mitin and Alexey Chubarov
Molecules 2026, 31(6), 942; https://doi.org/10.3390/molecules31060942 - 11 Mar 2026
Viewed by 766
Abstract
Magnetic resonance imaging (MRI) is one of the most powerful non-invasive methods for cancer diagnostics. To enhance image contrast and, therefore, diagnostic accuracy, contrast agents (CAs) are widely used in clinics. For decades, the clinical standard has been metal-based CAs, primarily gadolinium- and [...] Read more.
Magnetic resonance imaging (MRI) is one of the most powerful non-invasive methods for cancer diagnostics. To enhance image contrast and, therefore, diagnostic accuracy, contrast agents (CAs) are widely used in clinics. For decades, the clinical standard has been metal-based CAs, primarily gadolinium- and manganese-based chelates, or iron oxide nanoparticles. However, metal-based CAs possess sub-effects, toxicity, and associated adverse health effects, such as nephrogenic systemic fibrosis. As an alternative, metal-free organic radical CAs (ORCAs), based on nitroxides, have been developed. ORCAs are widely used as primary 1H-MRI agents and offer many advantages, including high biocompatibility, biodegradability, and easy functionalization. Attachment of nitroxides to natural or synthetic polymers enables the development of constructs with prolonged systemic circulation time and tumor-targeted delivery. Furthermore, MR-signal amplification can be achieved through physical hyperpolarization techniques, such as dynamic nuclear polarization (DNP) and Overhauser-enhanced MRI (OMRI), in which nitroxide radicals serve as hyperpolarizing agents, yielding signal enhancements. This review summarizes low-molecular-weight nitroxides, polymeric, and biomacromolecular platforms for 1H-MRI, focusing on physicochemical properties, preclinical evidence in tumor imaging, and current limitations. One section highlights the use of nitroxides as hyperpolarizing agents for tumor metabolism analysis or OMRI. The review addresses ongoing challenges and outlines future perspectives for the clinical translation of ORCAs in cancer diagnostics. Full article
(This article belongs to the Special Issue NMR and MRI in Materials Analysis: Opportunities and Challenges)
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