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

Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 17413

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Prof. Dr. Jianghua Feng

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Guest Editor

Department of Electronic Science, Xiamen University, Xiamen, China
Interests: NMR spectroscopy; metabolomics/metabonomics; food chemistry; food quality; food authenticity; biomarker; disease diagnosis; precision medicine

Special Issue Information

Dear Colleagues,

This special issue aims to demonstrate research advancement of NMR-based metabolomics in methodological development and its applications. Topics in methodological development include the detection of biofluids by HR-NMR and tissues by HR-MAS NMR and/or MRS, spectral processing and data analysis, machine learning, and network construction; applications focus on clinical disease within human and animal and food analysis, such as disease diagnosis, pharmacology, therapeutic evaluation, disease classification, food chemistry, origin identification and authenticity, food safety, quality control, and nutritional analysis of foods. All article types, including original research, short communications, and reviews, are welcome.

Prof. Dr. Jianghua Feng
Guest Editor

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Keywords

NMR
metabolomics/metabonomics
machine learning
biomarker
disease diagnosis
precision medicine
food analysis
origin identification
quality control

Published Papers (7 papers)

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Research

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21 pages, 3357 KiB

Open AccessArticle

Identification of Salivary Metabolic Signatures Associated with Primary Sjögren’s Disease

by Addy Alt-Holland, Xuejian Huang, Tatiana Mendez, Mabi L. Singh, Athena S. Papas, Joseph Cimmino, Tiffany Bairos, Elizabeth Tzavaras, Elizabeth Foley, Sarah E. Pagni and James D. Baleja

Molecules 2023, 28(15), 5891; https://doi.org/10.3390/molecules28155891 - 5 Aug 2023

Viewed by 1784

Abstract

Sjögren’s disease (SjD) is the second most prevalent autoimmune disorder that involves chronic inflammation of exocrine glands. Correct diagnosis of primary SjD (pSjD) can span over many years since disease symptoms manifest only in advanced stages of salivary and lachrymal glandular destruction, and consensus diagnostic methods have critical sensitivity and selectivity limitations. Using nuclear magnetic resonance (NMR) spectroscopy, we determined the composition of metabolites in unstimulated saliva samples from 30 pSjD subjects and 30 participants who do not have Sjögren’s disease (non-Sjögren’s control group, NS-C). Thirty-four metabolites were quantified in each sample, and analysis was conducted on both non-normalized (concentration) and normalized metabolomics data from all study participants (ages 23–78) and on an age-restricted subset of the data (ages 30–70) while applying false discovery rate correction in determining data significance. The normalized data of saliva samples from all study participants, and of the age-restricted subset, indicated significant increases in the levels of glucose, glycerol, taurine, and lactate, as well as significant decreases in the levels of 5-aminopentanoate, acetate, butyrate and propionate, in subjects with pSjD compared to subjects in the NS-C group. Additionally, a significant increase in choline was found only in the age-restricted subset, and a significant decrease in fucose was found only in the whole study population in normalized data of saliva samples from the pSjD group compared to the NS-C group. Metabolite concentration data of saliva samples from all study participants, but not from the age-restricted subset, indicated significant increases in the levels of glucose, glycerol, taurine, and lactate in subjects with pSjD compared to controls. The study showed that NMR metabolomics can be implemented in defining salivary metabolic signatures that are associated with disease status, and can contribute to differential analysis between subjects with pSjD and those who are not affected with this disease, in the clinic. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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16 pages, 2422 KiB

Open AccessArticle

NMR-Based Metabolomic Analysis of Cardiac Tissues Clarifies Molecular Mechanisms of CVB3-Induced Viral Myocarditis and Dilated Cardiomyopathy

by Qing Kong, Jinping Gu, Ruohan Lu, Caihua Huang, Lili Chen, Weifeng Wu and Donghai Lin

Molecules 2022, 27(18), 6115; https://doi.org/10.3390/molecules27186115 - 19 Sep 2022

Cited by 2 | Viewed by 2408

Abstract

Viral myocarditis (VMC), which is defined as inflammation of the myocardium with consequent myocardial injury, may develop chronic disease eventually leading to dilated cardiomyopathy (DCM). Molecular mechanisms underlying the progression from acute VMC (aVMC), to chronic VMC (cVMC) and finally to DCM, are still unclear. Here, we established mouse models of VMC and DCM with Coxsackievirus B3 infection and conducted NMR-based metabolomic analysis of aqueous metabolites extracted from cardiac tissues of three histologically classified groups including aVMC, cVMC and DCM. We showed that these three pathological groups were metabolically distinct from their normal counterparts and identified three impaired metabolic pathways shared by these pathological groups relative to normal controls, including nicotinate and nicotinamide metabolism; alanine, aspartate and glutamate metabolism; and D-glutamine and D-glutamate metabolism. We also identified two extra impaired metabolic pathways in the aVMC group, including glycine, serine and threonine metabolism; and taurine and hypotaurine metabolism Furthermore, we identified potential cardiac biomarkers for metabolically distinguishing these three pathological stages from normal controls. Our results indicate that the metabolomic analysis of cardiac tissues can provide valuable insights into the molecular mechanisms underlying the progression from acute VMC to DCM. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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15 pages, 2325 KiB

Open AccessArticle

¹H NMR Metabolomics of Chinese Human Milk at Different Stages of Lactation among Secretors and Non-Secretors

by Maaria Kortesniemi, Tahereh Jafari, Yumei Zhang and Baoru Yang

Molecules 2022, 27(17), 5526; https://doi.org/10.3390/molecules27175526 - 27 Aug 2022

Cited by 1 | Viewed by 1914

Abstract

Human milk is an intricate, bioactive food promoting infant health. We studied the composition of human milk samples collected over an 8-month lactation using ¹H NMR metabolomics. A total of 72 human breast milk samples were collected from ten Chinese mothers at eight different time points. The concentrations of ten human milk oligosaccharides (HMOs), fucose and lactose were quantified. Six of the mothers were classified as Lewis-positive secretors (Se⁺Le⁺) and four as Lewis-positive non-secretors (Se⁻Le⁺) based on the levels of 2′-fucosyllactose (2′-FL), lacto-N-fucopentaose (LNFP) II, lactodifucotetraose (LDFT) and lacto-N-neotetraose (LNnT). Acetate, citrate, short/medium-chain fatty acids, glutamine and urea showed a time-dependent trend in relation to the stage of lactation. The concentrations of 2′-FL, 3-FL (3-fucosyllactose), 3′-SL (3′-sialyllactose), LDFT, LNFP I, LNFP II, LNFP III, LNnT, LNT (lacto-N-tetraose), and fucose were statistically different between secretors and non-secretors. A temporal difference of approximately 1–2 months between the development of non-secretor and secretor HMO profiles was shown. The results highlighted the importance of long-term breastfeeding, especially among non-secretors. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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12 pages, 1484 KiB

Open AccessArticle

Discriminant Analysis of the Nutritional Components between Organic Eggs and Conventional Eggs: A ¹H NMR-Based Metabolomics Study

by Feng Xia, Yanrong Zhao, Meijun Xing, Zhenning Sun, Yizhou Huang, Jianghua Feng and Guiping Shen

Molecules 2022, 27(9), 3008; https://doi.org/10.3390/molecules27093008 - 7 May 2022

Cited by 6 | Viewed by 2781

Abstract

The difference of nutrient composition between organic eggs and conventional eggs has always been a concern of people. In this study, ¹H nuclear magnetic resonance (NMR) technique combined with multivariate statistical analyses was conducted to identify the metabolite different in egg yolk and egg white in order to reveal the nutritional components information between organic and conventional eggs. The results showed that the nutrient content and composition characteristics were different between organic and conventional eggs, among which the content of glucose, putrescine, amino acids and their derivatives were found higher in the organic eggs yolk, while phospholipids were demonstrated higher in conventional eggs yolk. Organic acid, alcohol, amine, choline and amino acids were higher in conventional eggs white, but glucose and lactate in organic egg were higher. Our study demonstrated that there are more nutritive components and higher nutritional value in organic eggs than conventional eggs, especially for the growth and development of infants and young children, and conventional eggs have more advantages in promoting lipid metabolism, preventing fatty liver, and reducing serum cholesterol. Eggs have important nutritional value to human body, and these two kinds of eggs can be selected according to the actual nutrient needs. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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16 pages, 2526 KiB

Open AccessArticle

Compositional Analysis of Four Kinds of Citrus Fruits with an NMR-Based Method for Understanding Nutritional Value and Rational Utilization: From Pericarp to Juice

by Yong Pei, Chenxi He, Huili Liu, Guiping Shen and Jianghua Feng

Molecules 2022, 27(8), 2579; https://doi.org/10.3390/molecules27082579 - 16 Apr 2022

Cited by 9 | Viewed by 2780

Abstract

Citrus is one of the most important economic crops and is widely distributed across the monsoon region. Citrus fruits are deeply loved by consumers because of their special color, fragrance and high nutritional value. However, their health benefits have not been fully understood, especially the pericarps of citrus fruits which have barely been utilized due to their unknown chemical composition. In the present study, the pericarp and juices of four typical varieties of citrus fruits (lemon, dekopon, sweet orange and pomelo) were analyzed by NMR spectroscopy combined with pattern recognition. A total of 62 components from the citrus juices and 87 components from the citrus pericarps were identified and quantified, respectively. The different varieties of the citrus fruits could be distinguished from the others, and the chemical markers in each citrus juice and pericarp were identified by a combination of univariate and multivariate statistical analyses. The nutritional analysis of citrus juices offers favorable diet recommendations for human consumption and data guidance for their potential medical use, and the nutritional analysis of citrus pericarps provides a data reference for the subsequent comprehensive utilization of citrus fruits. Our results not only provide an important reference for the potential nutritional and medical values of citrus fruits but also provide a feasible platform for the traceability analysis, adulteration identification and chemical composition analysis of other fruits. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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11 pages, 2040 KiB

Open AccessArticle

Prediction of Low-Dose Aspirin-Induced Gastric Toxicity Using Nuclear Magnetic Resonance Spectroscopy-Based Pharmacometabolomics in Rats

by Abubakar Sha’aban, Hadzliana Zainal, Nor Azlina Khalil, Fatimatuzzahra’ Abd Aziz, Ewe Seng Ch’ng, Chin-Hoe Teh, Mustapha Mohammed and Baharudin Ibrahim

Molecules 2022, 27(7), 2126; https://doi.org/10.3390/molecules27072126 - 25 Mar 2022

Cited by 2 | Viewed by 2600

Abstract

Background: Low-dose aspirin (LDA) is the backbone for secondary prevention of coronary artery disease, although limited by gastric toxicity. This study aimed to identify novel metabolites that could predict LDA-induced gastric toxicity using pharmacometabolomics. Methods: Pre-dosed urine samples were collected from male Sprague-Dawley rats. The rats were treated with either LDA (10 mg/kg) or 1% methylcellulose (10 mL/kg) per oral for 28 days. The rats’ stomachs were examined for gastric toxicity using a stereomicroscope. The urine samples were analyzed using a proton nuclear magnetic resonance spectroscopy. Metabolites were systematically identified by exploring established databases and multivariate analyses to determine the spectral pattern of metabolites related to LDA-induced gastric toxicity. Results: Treatment with LDA resulted in gastric toxicity in 20/32 rats (62.5%). The orthogonal projections to latent structures discriminant analysis (OPLS-DA) model displayed a goodness-of-fit (R²Y) value of 0.947, suggesting near-perfect reproducibility and a goodness-of-prediction (Q²Y) of −0.185 with perfect sensitivity, specificity and accuracy (100%). Furthermore, the area under the receiver operating characteristic (AUROC) displayed was 1. The final OPLS-DA model had an R²Y value of 0.726 and Q²Y of 0.142 with sensitivity (100%), specificity (95.0%) and accuracy (96.9%). Citrate, hippurate, methylamine, trimethylamine N-oxide and alpha-keto-glutarate were identified as the possible metabolites implicated in the LDA-induced gastric toxicity. Conclusion: The study identified metabolic signatures that correlated with the development of a low-dose Aspirin-induced gastric toxicity in rats. This pharmacometabolomic approach could further be validated to predict LDA-induced gastric toxicity in patients with coronary artery disease. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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Review

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25 pages, 1793 KiB

Open AccessReview

Methodological Developments for Metabolic NMR Spectroscopy from Cultured Cells to Tissue Extracts: Achievements, Progress and Pitfalls

by Norbert W. Lutz and Monique Bernard

Molecules 2022, 27(13), 4214; https://doi.org/10.3390/molecules27134214 - 30 Jun 2022

Cited by 5 | Viewed by 2235

Abstract

This is a broad overview and critical review of a particular group of closely related ex vivo and in vitro metabolic NMR spectroscopic methods. The scope of interest comprises studies of cultured cells and excised tissue, either intact or after physicochemical extraction of metabolites. Our detailed discussion includes pitfalls that have led to erroneous statements in the published literature, some of which may cause serious problems in metabolic and biological interpretation of results. To cover a wide range of work from relevant research areas, we consider not only the most recent achievements in the field, but also techniques that proved to be valid and successful in the past, although they may not have generated a very significant number of papers more recently. Thus, this comparative review also aims at providing background information useful for judiciously choosing between the metabolic ex vivo/in vitro NMR methods presented. Finally, the methods of interest are discussed in the context of, and in relation to, other metabolic analysis protocols such as HR-MAS and cell perfusion NMR, as well as the mass spectrometry approach. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics and Human Health)

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