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The Applications of Quantitative NMR in Food and Natural Products...
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The Applications of Quantitative NMR in Food and Natural Products Science

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (31 March 2023) | Viewed by 12890

Special Issue Editors

Dr. Davide Bertelli

E-Mail Website
Guest Editor
Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125 Modena, Italy
Interests: NMR; food chemistry; functional foods; food authentication; metabolomics; analytical chemistry; chromatography; chemometrics
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Vito Gallo

E-Mail Website
Guest Editor
DICATECh, Polytechnic University of Bari, Bari, Italy
Interests: qNMR; non-targeted NMR; validation; interlaboratory comparisons; food authenticity; food origin and traceability
Special Issues, Collections and Topics in MDPI journals
Dr. Valeria Righi

E-Mail Website
Guest Editor
Alma Mater Studiorum Università di Bologna, Bologna, Italy
Interests: metabolomics; NMR; biomarkers; metabolic pathways; chemometrics data; diseases (eating disorders, cancer, and inflammation)
Dr. Lucia Marchetti

E-Mail Website
Guest Editor
Università degli Studi di Modena e Reggio Emilia, Modena, Italy
Interests: food origin and traceability; bioactive compounds; novel analytical techniques; qNMR

Special Issue Information

Dear Colleagues,

Nuclear magnetic resonance (NMR) spectroscopy is a well-known analytical technique that is increasingly being used not only for the structural elucidation of micro and macromolecules but also for targeted, non-targeted, and fingerprinting analysis. The term qNMR stands for “quantitative NMR” and refers to the use of the technique to determine the concentration of one or more small molecules in their crude forms or in mixtures. qNMR is spreading very quickly in many different research fields. It has shown a large number of possible applications, including: purity determination in drug formulation and analysis, quantitation in chemical libraries, forensic science, environmental sciences, and NMR-based metabolomics. However, it is in the food and natural product sciences that this technique has demonstrated its full potential. In fact, the analysis of foods or natural matrices, which are normally very complex mixtures with a high number of analytes, often require the parallel use of different separative and non-separative techniques for their complete characterization. One of the main advantages of using qNMR is the possibility to determine, in a single experiment, the concentration of different compounds from several chemical classes, which normally takes a very short time in comparison with other techniques. Another significant advantage is the possibility to perform the absolute quantification of molecules even without standard compounds. In order to provide an updated overview of the state of the art, this Special Issue aims to collect papers dealing with all aspects of qNMR applications in food and natural product sciences. We especially welcome contributions to this Issue in the form of original research or review articles, describing the most recent developments in this field.

Prof. Dr. Davide Bertelli
Prof. Dr. Vito Gallo
Dr. Valeria Righi
Dr. Lucia Marchetti
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 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. 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

  • NMR
  • qNMR
  • Food
  • Natural products

Published Papers (5 papers)

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Research

15 pages, 1493 KiB  
Article
Determination of Total Sennosides and Sennosides A, B, and A1 in Senna Leaflets, Pods, and Tablets by Two-Dimensional qNMR
by Serhat Sezai Çiçek, Calisto Moreno Cardenas and Ulrich Girreser
Molecules 2022, 27(21), 7349; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27217349 - 29 Oct 2022
Cited by 2 | Viewed by 1939
Abstract
In the present work, a two-dimensional qNMR method for the determination of sennosides was established. Using band-selective HSQC and the cross correlations of the characteristic 10–10’ bonds, we quantified the total amount of the value-determining dianthranoids in five minutes, thus, rendering the method [...] Read more.
In the present work, a two-dimensional qNMR method for the determination of sennosides was established. Using band-selective HSQC and the cross correlations of the characteristic 10–10’ bonds, we quantified the total amount of the value-determining dianthranoids in five minutes, thus, rendering the method not only fast, but also specific and stability indicating. The validation of the method revealed excellent accuracy (recovery rates of 98.5 to 103%), precision (RSD values of 3.1%), and repeatability (2.2%) and demonstrated the potential of 2D qNMR in the quality control of medicinal plants. In a second method, the use of 2D qNMR for the single analysis of sennosides A, B, and A1 was evaluated with acceptable measurement times (31 min), accuracy (93.8%), and repeatability (5.4% and 5.6%) for the two major purgatives sennoside A and B. However, the precision for sennoside B and A1 was not satisfactory, mainly due to the low resolution of the HSQC signals of the two compounds. Full article
(This article belongs to the Special Issue The Applications of Quantitative NMR in Food and Natural Products Science)
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23 pages, 4746 KiB  
Article
NMR Spectroscopy Applied to the Metabolic Analysis of Natural Extracts of Cannabis sativa
by Maria Francesca Colella, Rosachiara Antonia Salvino, Martina Gaglianò, Federica Litrenta, Cesare Oliviero Rossi, Adolfo Le Pera and Giuseppina De Luca
Molecules 2022, 27(11), 3509; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27113509 - 30 May 2022
Cited by 1 | Viewed by 2679
Abstract
Cannabis sativa is a herbaceous multiple-use species commonly employed to produce fiber, oil, and medicine. It is now becoming popular for the high nutritional properties of its seed oil and for the pharmacological activity of its cannabinoid fraction in inflorescences. The present study [...] Read more.
Cannabis sativa is a herbaceous multiple-use species commonly employed to produce fiber, oil, and medicine. It is now becoming popular for the high nutritional properties of its seed oil and for the pharmacological activity of its cannabinoid fraction in inflorescences. The present study aims to apply nuclear magnetic resonance (NMR) spectroscopy to provide useful qualitative and quantitative information on the chemical composition of seed and flower Cannabis extracts obtained by ultra-sound-assisted extraction, and to evaluate NMR as an alternative to the official procedure for the quantification of cannabinoids. The estimation of the optimal ω-6/ω-3 ratio from the 1H NMR spectrum for the seed extracts of the Futura 75 variety and the quantitative results from the 1H and 13C NMR spectra for the inflorescence extracts of the Tiborszallasi and Kompolti varieties demonstrate that NMR technology represents a good alternative to classical chromatography, supplying sufficiently precise, sensitive, rapid, and informative data without any sample pre-treatment. In addition, different extraction procedures were tested and evaluated to compare the elaboration of spectral data with the principal component analysis (PCA) statistical method and the quantitative NMR results: the extracts obtained with higher polarity solvents (acetone or ethanol) were poor in psychotropic agents (THC < LOD) but had an appreciable percentage of both cannabinoids and triacylgliceroles (TAGs). These bioactive-rich extracts could be used in the food and pharmaceutical industries, opening new pathways for the production of functional foods and supplements. Full article
(This article belongs to the Special Issue The Applications of Quantitative NMR in Food and Natural Products Science)
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12 pages, 1072 KiB  
Article
A Novel qNMR Application for the Quantification of Vegetable Oils Used as Adulterants in Essential Oils
by Eleonora Truzzi, Lucia Marchetti, Stefania Benvenuti, Valeria Righi, Maria Cecilia Rossi, Vito Gallo and Davide Bertelli
Molecules 2021, 26(18), 5439; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26185439 - 07 Sep 2021
Cited by 14 | Viewed by 2387
Abstract
Essential oils (EOs) are more and more frequently adulterated due to their wide usage and large profit, for this reason accurate and precise authentication techniques are essential. This work aims at the application of qNMR as a versatile tool for the quantification of [...] Read more.
Essential oils (EOs) are more and more frequently adulterated due to their wide usage and large profit, for this reason accurate and precise authentication techniques are essential. This work aims at the application of qNMR as a versatile tool for the quantification of vegetable oils potentially usable as adulterants or diluents in EOs. This approach is based on the quantification of both 1H and 13C glycerol backbone signals, which are actually present in each vegetable oil containing triglycerides. For the validation, binary mixtures of rosemary EO and corn oil (0.8–50%) were prepared. To verify the general feasibility of this technique, other different mixtures including lavender, citronella, orange and peanut, almond, sunflower, and soy seed oils were analyzed. The results showed that the efficacy of this approach does not depend on the specific combination of EO and vegetable oil, ensuring its versatility. The method was able to determine the adulterant, with a mean accuracy of 91.81 and 89.77% for calculations made on 1H and 13C spectra, respectively. The high precision and accuracy here observed, make 1H-qNMR competitive with other well-established techniques. Considering the current importance of quality control of EOs to avoid fraudulent practices, this work can be considered pioneering and promising. Full article
(This article belongs to the Special Issue The Applications of Quantitative NMR in Food and Natural Products Science)
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11 pages, 841 KiB  
Article
Quantitative 1H Nuclear Magnetic Resonance Method for Assessing the Purity of Dipotassium Glycyrrhizinate
by Yuan-Yuan Zhang, Jie Zhang, Wen-Xuan Zhang, Yue Wang, Ying-Hong Wang, Qing-Yun Yang and Song Wu
Molecules 2021, 26(12), 3549; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26123549 - 10 Jun 2021
Cited by 5 | Viewed by 2385
Abstract
A simple, rapid, accurate, and selective quantitative method based on 1H nuclear magnetic resonance (qNMR) was successfully established and developed for assessing the purity of dipotassium glycyrrhizinate (KG). In this study, using potassium hydrogen phthalate and fumaric acid as internal standard (IS), [...] Read more.
A simple, rapid, accurate, and selective quantitative method based on 1H nuclear magnetic resonance (qNMR) was successfully established and developed for assessing the purity of dipotassium glycyrrhizinate (KG). In this study, using potassium hydrogen phthalate and fumaric acid as internal standard (IS), several important experimental parameters, such as relaxation delay and pulse angle, were explored. Reliability, specificity, linearity, limit of quantification, precision, stability, and accuracy were also validated. Calibration results obtained from qNMR were consistent with those obtained from HPLC coupled with ultraviolet detection. The proposed method, independent of the reference standard substance, is a useful, reliable, and practical protocol for the determination of KG and glycyrrhizin analogs. Full article
(This article belongs to the Special Issue The Applications of Quantitative NMR in Food and Natural Products Science)
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15 pages, 6969 KiB  
Article
Caution: Chemical Instability of Natural Biomolecules During Routine Analysis
by Anaïs Pannequin, Erik Laurini, Laurent Giordano, Alain Muselli, Sabrina Pricl and Aura Tintaru
Molecules 2020, 25(14), 3292; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25143292 - 20 Jul 2020
Viewed by 2747
Abstract
Natural products (NPs) constitute a significant source of active biomolecules widely used in medicine, pharmacology and cosmetics. However, NPs structural characterization has the drawback of their chemical instability during the extraction steps and their likely transformation during the analytical protocol. In particular, tamariscol [...] Read more.
Natural products (NPs) constitute a significant source of active biomolecules widely used in medicine, pharmacology and cosmetics. However, NPs structural characterization has the drawback of their chemical instability during the extraction steps and their likely transformation during the analytical protocol. In particular, tamariscol and conocephalenol are two compounds largely used in the cosmetic industry for their odorant properties. Thus, in the present study, we focused on the evolution of these two metabolites (extracted from Frullania tamarisci and Conocephalum conicum, respectively), as followed by NMR. Interestingly, we found that, once dissolved in deuterated chloroform, these two tertiary alcohols are both subjected to transformation processes, leading to degradation compounds with altered structures. Accordingly, these detected degradation compounds have been fully characterized by NMR and the experimental findings were supported by computational chemistry data. Full article
(This article belongs to the Special Issue The Applications of Quantitative NMR in Food and Natural Products Science)
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