Journal articles: '1H-NMR metabolomics'

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Sevastos, A., I. F. Kalampokis, A. Panagiotopoulou, M. Pelecanou, and K. A. Aliferis. "Fusarium graminearum 1H NMR metabolomics." Data in Brief 19 (August 2018): 1162–65. http://dx.doi.org/10.1016/j.dib.2018.04.112.

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Zhang, Bo, Robert Powers, and Elizabeth M. O’Day. "Evaluation of Non-Uniform Sampling 2D 1H–13C HSQC Spectra for Semi-Quantitative Metabolomics." Metabolites 10, no. 5 (May 16, 2020): 203. http://dx.doi.org/10.3390/metabo10050203.

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Metabolomics is the comprehensive study of metabolism, the biochemical processes that sustain life. By comparing metabolites between healthy and disease states, new insights into disease mechanisms can be uncovered. NMR is a powerful analytical method to detect and quantify metabolites. Standard one-dimensional (1D) 1H-NMR metabolite profiling is informative but challenged by significant chemical shift overlap. Multi-dimensional NMR can increase resolution, but the required long acquisition times lead to limited throughput. Non-uniform sampling (NUS) is a well-accepted mode of acquiring multi-dimensional NMR data, enabling either reduced acquisition times or increased sensitivity in equivalent time. Despite these advantages, the technique is not widely applied to metabolomics. In this study, we evaluated the utility of NUS 1H–13C heteronuclear single quantum coherence (HSQC) for semi-quantitative metabolomics. We demonstrated that NUS improved sensitivity compared to uniform sampling (US). We verified that the NUS measurement maintains linearity, making it possible to detect metabolite changes across samples and studies. Furthermore, we calculated the lower limit of detection and quantification (LOD/LOQ) of common metabolites. Finally, we demonstrate that the measurements are repeatable on the same system and across different systems. In conclusion, our results detail the analytical capability of NUS and, in doing so, empower the future use of NUS 1H–13C HSQC in metabolomic studies.

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Deutsch, Leon, Damjan Osredkar, Janez Plavec, and Blaž Stres. "Spinal Muscular Atrophy after Nusinersen Therapy: Improved Physiology in Pediatric Patients with No Significant Change in Urine, Serum, and Liquor 1H-NMR Metabolomes in Comparison to an Age-Matched, Healthy Cohort." Metabolites 11, no. 4 (March 30, 2021): 206. http://dx.doi.org/10.3390/metabo11040206.

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Spinal muscular atrophy (SMA) is a genetically heterogeneous group of rare neuromuscular diseases and was until recently the most common genetic cause of death in children. The effects of 2-month nusinersen therapy on urine, serum, and liquor 1H-NMR metabolomes in SMA males and females were not explored yet, especially not in comparison to the urine 1H-NMR metabolomes of matching male and female cohorts. In this prospective, single-centered study, urine, serum, and liquor samples were collected from 25 male and female pediatric patients with SMA before and after 2 months of nusinersen therapy and urine samples from a matching healthy cohort (n = 125). Nusinersen intrathecal application was the first therapy for the treatment of SMA by the Food and Drug Administration (FDA) and the European Medicines Agency (EMA). Metabolomes were analyzed using targeted metabolomics utilizing 600 MHz 1H-NMR, parametric and nonparametric multivariate statistical analyses, machine learning, and modeling. Medical assessment before and after nusinersen therapy showed significant improvements of movement, posture, and strength according to various medical tests. No significant differences were found in metabolomes before and after nusinersen therapy in urine, serum, and liquor samples using an ensemble of statistical and machine learning approaches. In comparison to a healthy cohort, 1H-NMR metabolomes of SMA patients contained a reduced number and concentration of urine metabolites and differed significantly between males and females as well. Significantly larger data scatter was observed for SMA patients in comparison to matched healthy controls. Machine learning confirmed urinary creatinine as the most significant, distinguishing SMA patients from the healthy cohort. The positive effects of nusinersen therapy clearly preceded or took place devoid of significant rearrangements in the 1H-NMR metabolomic makeup of serum, urine, and liquor. Urine creatinine was successful at distinguishing SMA patients from the matched healthy cohort, which is a simple systemic novelty linking creatinine and SMA to the physiology of inactivity and diabetes, and it facilitates the monitoring of SMA disease in pediatric patients through non-invasive urine collection.

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Stark, Pauline, Caroline Zab, Andrea Porzel, Katrin Franke, Paride Rizzo, and Ludger A. Wessjohann. "PSYCHE—A Valuable Experiment in Plant NMR-Metabolomics." Molecules 25, no. 21 (November 4, 2020): 5125. http://dx.doi.org/10.3390/molecules25215125.

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1H-NMR is a very reproducible spectroscopic method and, therefore, a powerful tool for the metabolomic analysis of biological samples. However, due to the high complexity of natural samples, such as plant extracts, the evaluation of spectra is difficult because of signal overlap. The new NMR “Pure Shift” methods improve spectral resolution by suppressing homonuclear coupling and turning multiplets into singlets. The PSYCHE (Pure Shift yielded by Chirp excitation) and the Zangger–Sterk pulse sequence were tested. The parameters of the more suitable PSYCHE experiment were optimized, and the extracts of 21 Hypericum species were measured. Different evaluation criteria were used to compare the suitability of the PSYCHE experiment with conventional 1H-NMR. The relationship between the integral of a signal and the related bin value established by linear regression demonstrates an equal representation of the integrals in binned PSYCHE spectra compared to conventional 1H-NMR. Using multivariate data analysis based on both techniques reveals comparable results. The obtained data demonstrate that Pure Shift spectra can support the evaluation of conventional 1H-NMR experiments.

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Isha, Azizul, Nor Azah Yusof, Rosiah Osman, Mui-Yun Wong, and Siti Nor Akmar Abdullah. "NMR-based metabolomics reveals effect of Ganoderma boninense infection on oil palm leaf at 30 days post-infection." MAY 2020, no. 13(01): 2020 (May 20, 2020): 15–20. http://dx.doi.org/10.21475/poj.13.01.20.p2071.

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Basal stem rot is the major disease in oil palm industry that caused by a fungal named Ganoderma boninense (G. boninense) species. Infected palms are symptomless at the early stage of this disease which imposes difficulties in detecting the disease. Therefore, this study was carried out to obtain the 1H NMR metabolomic profiling of both non-infected and G. boninense infected oil palm leaf at 30 days post-infection (dpi). This combination has provided a rapid approach in investigating the changes in the compound variations of non-infected and G. boninense infected oil palm leaf. Non-infected and G. boninense infected oil palm leaf at 30 dpi was extracted using aqueous methanol (methanol: water, 80: 20 v/v). The crude extracts obtained were analyzed by 1H NMR-based metabolomics approach. Analysis of metabolomics data from 1H NMR was conducted by multivariate data analysis of principal component analysis (PCA). Significant differences were found between the two groups. Compared to the non-infected leaf, the G. boninense infected leaf had higher relative abundance of choline, asparagine, alanine, succinic acid, gallic acid, epicatechin, trimethylamine, N-acetylglucosamine, N-acetyltyrosine, β-sitosterol, 2,3-butanediol, lactic acid, caffeic acid, p-hydroxybenzoic acid, α-tocopherol, β-cryptoxanthin and kaempferol. The non-infected leaf showed higher level of sucrose, xylose, α-glucose, S-sulfocysteine and indole-3-acetic acid. NMR-based metabolomics applied in this study reveals that G. boninense alters a manifold of primary and secondary compounds in oil palm leaf.

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Cuperlovic-Culf, Miroslava, Dean Ferguson, Adrian Culf, Pier Morin, and Mohamed Touaibia. "1H NMR Metabolomics Analysis of Glioblastoma Subtypes." Journal of Biological Chemistry 287, no. 24 (April 23, 2012): 20164–75. http://dx.doi.org/10.1074/jbc.m111.337196.

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Wang, Roy Chih Chung, David A. Campbell, James R. Green, and Miroslava Čuperlović-Culf. "Automatic 1D 1H NMR Metabolite Quantification for Bioreactor Monitoring." Metabolites 11, no. 3 (March 9, 2021): 157. http://dx.doi.org/10.3390/metabo11030157.

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High-throughput metabolomics can be used to optimize cell growth for enhanced production or for monitoring cell health in bioreactors. It has applications in cell and gene therapies, vaccines, biologics, and bioprocessing. NMR metabolomics is a method that allows for fast and reliable experimentation, requires only minimal sample preparation, and can be set up to take online measurements of cell media for bioreactor monitoring. This type of application requires a fully automated metabolite quantification method that can be linked with high-throughput measurements. In this review, we discuss the quantifier requirements in this type of application, the existing methods for NMR metabolomics quantification, and the performance of three existing quantifiers in the context of NMR metabolomics for bioreactor monitoring.

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Lankadurai, Brian P., André J. Simpson, and Myrna J. Simpson. "1H NMR metabolomics of Eisenia fetida responses after sub-lethal exposure to perfluorooctanoic acid and perfluorooctane sulfonate." Environmental Chemistry 9, no. 6 (2012): 502. http://dx.doi.org/10.1071/en12112.

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Environmental contextPerfluoroalkyl acids are persistent environmental contaminants that are also found in soils. We use a metabolomics approach based on nuclear magnetic resonance analyses to investigate the responses of earthworms to exposure to sub-lethal levels of two perfluoroalkyl acids. The results indicate that this metabolomics approach is able to delineate the toxic mode of action of contaminants present at sub-lethal levels. AbstractMetabolomics entails the analysis of endogenous metabolites within organisms exposed to an external stressor such as an environmental contaminant. We utilised 1H NMR-based metabolomics to elucidate sub-lethal toxic mechanisms of Eisenia fetida earthworms after exposure to perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS). Earthworms were exposed to a range of concentrations of PFOA (6.25 to 50 μg cm–2) and PFOS (3.125 to 25 μg cm–2) by contact tests for 2 days. Earthworm tissues were extracted using a mixture of chloroform, methanol and water, and the polar fraction was analysed by 1H NMR spectroscopy. NMR-based metabolomic analysis revealed heightened E. fetida toxic responses with higher PFOA and PFOS exposure concentrations. Principal component analysis (PCA) exhibited significant separation between control and exposed earthworms along PC1 for all PFOA and PFOS exposure concentrations. Leucine, arginine, glutamate, maltose and adenosine triphosphate (ATP) are potential indicators of PFOA and PFOS exposure as these metabolite concentrations fluctuated with exposure. Our data also indicate that PFOA and PFOS exposure may increase fatty acid oxidation and interrupt ATP synthesis due to a disruption in the inner mitochondrial membrane structure. NMR-based metabolomics has promise as an insightful tool for elucidating the environmental toxicology of sub-lethal contaminant exposure.

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Gougeon, Louis, Gregory da Costa, François Guyon, and Tristan Richard. "1H NMR metabolomics applied to Bordeaux red wines." Food Chemistry 301 (December 2019): 125257. http://dx.doi.org/10.1016/j.foodchem.2019.125257.

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Nanda, Manisha, Vinod Kumar, Neha Arora, Mikhail S. Vlaskin, and Manoj K. Tripathi. "1H NMR-based metabolomics and lipidomics of microalgae." Trends in Plant Science 26, no. 9 (September 2021): 984–85. http://dx.doi.org/10.1016/j.tplants.2021.06.004.

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Kadir, Noor Atiqah Aizan Abdul, Azrina Azlan, Faridah Abas, and Intan Safinar Ismail. "Effect of Defatted Dabai Pulp Extract in Urine Metabolomics of Hypercholesterolemic Rats." Nutrients 12, no. 11 (November 14, 2020): 3511. http://dx.doi.org/10.3390/nu12113511.

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A source of functional food can be utilized from a source that might otherwise be considered waste. This study investigates the hypocholesterolemic effect of defatted dabai pulp (DDP) from supercritical carbon dioxide extraction and the metabolic alterations associated with the therapeutic effects of DDP using 1H NMR urinary metabolomic analysis. Male-specific pathogen-free Sprague–Dawley rats were fed with a high cholesterol diet for 30 days to induce hypercholesterolemia. Later, the rats were administered with a 2% DDP treatment diet for another 30 days. Supplementation with the 2% DDP treatment diet significantly reduced the level of total cholesterol (TC), triglyceride, low-density lipoprotein (LDL), and inflammatory markers (C-reactive protein (CRP), interleukin 6 (IL6) and tumour necrosis factor-α (α-TNF)) and significantly increased the level of antioxidant profile (total antioxidant status (TAS), superoxide dismutase (SOD), glutathione peroxide (GPX), and catalase (CAT)) compared with the positive control group (PG) group (p < 0.05). The presence of high dietary fibre (28.73 ± 1.82 g/100 g) and phenolic compounds (syringic acid, 4-hydroxybenzoic acid and gallic acid) are potential factors contributing to the beneficial effect. Assessment of 1H NMR urinary metabolomics revealed that supplementation of 2% of DDP can partially recover the dysfunction in the metabolism induced by hypercholesterolemia via choline metabolism. 1H-NMR-based metabolomic analysis of urine from hypercholesterolemic rats in this study uncovered the therapeutic effect of DDP to combat hypercholesterolemia.

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Alinaghi, Masoumeh, Duc Ninh Nguyen, Per Torp Sangild, and Hanne Christine Bertram. "Direct Implementation of Intestinal Permeability Test in NMR Metabolomics for Simultaneous Biomarker Discovery—A Feasibility Study in a Preterm Piglet Model." Metabolites 10, no. 1 (January 1, 2020): 22. http://dx.doi.org/10.3390/metabo10010022.

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Measurement of intestinal permeability (IP) is often used in the examination of inflammatory gastrointestinal disorders. IP can be assessed by measurement of urinary recovery of ingested non-metabolizable lactulose (L) and mannitol (M). The present study aimed to examine how measurements of IP can be integrated in a NMR-based metabolomics approach for a simultaneous quantification of L/M ratio and biomarker exploration. For this purpose, plasma and urine samples were collected from five-day-old preterm piglets (n = 20) with gastrointestinal disorders (subjected to intra-amniotic lipopolysaccharide (LPS, 1 mg/fetus)) after they had been administrated a 5% lactulose and 5% mannitol solution (15 mL/kg). The collected plasma and urine samples were analyzed by 1H NMR-based metabolomics. Urine L/M ratio measured by 1H NMR spectroscopy showed high correlation with the standard measurement of the urinary recoveries by enzymatic assays (r = 0.93, p < 0.05). Partial least squares (PLS) regressions and correlation analyses between L/M ratio and NMR metabolomics data revealed that L/M ratio was positively correlated with plasma lactate, acetate and succinate levels and negatively correlated with urinary hippuric acid and glycine. In conclusion, the present study demonstrated that NMR metabolomics enables simultaneous IP testing and discovery of biomarkers associated with an impaired intestinal permeability.

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Banoei, Mohammad M., Sarah J. Donnelly, Beata Mickiewicz, Aalim Weljie, Hans J. Vogel, and Brent W. Winston. "Metabolomics in critical care medicine: a new approach to biomarker discovery." Clinical & Investigative Medicine 37, no. 6 (December 1, 2014): 363. http://dx.doi.org/10.25011/cim.v37i6.22241.

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Purpose: To present an overview and comparison of the main metabolomics techniques (1H NMR, GC-MS, and LC-MS) and their current and potential use in critical care medicine. Source: This is a focused review, not a systematic review, using the PubMed database as the predominant source of references to compare metabolomics techniques. Principal Findings: 1H NMR, GC-MS, and LC-MS are complementary techniques that can be used on a variety of biofluids for metabolomics analysis of patients in the Intensive Care Unit (ICU). These techniques have been successfully used for diagnosis and prognosis in the ICU and other clinical settings; for example, in patients with septic shock and community-acquired pneumonia. Conclusion: Metabolomics is a powerful tool that has strong potential to impact diagnosis and prognosis and to examine responses to treatment in critical care medicine through diagnostic and prognostic biomarker and biopattern identification

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Alpay Savasan, Zeynep, Ali Yilmaz, Zafer Ugur, Buket Aydas, Ray Bahado-Singh, and Stewart Graham. "Metabolomic Profiling of Cerebral Palsy Brain Tissue Reveals Novel Central Biomarkers and Biochemical Pathways Associated with the Disease: A Pilot Study." Metabolites 9, no. 2 (February 2, 2019): 27. http://dx.doi.org/10.3390/metabo9020027.

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Cerebral palsy (CP) is one of the most common causes of motor disability in childhood, with complex and heterogeneous etiopathophysiology and clinical presentation. Understanding the metabolic processes associated with the disease may aid in the discovery of preventive measures and therapy. Tissue samples (caudate nucleus) were obtained from post-mortem CP cases (n = 9) and age- and gender-matched control subjects (n = 11). We employed a targeted metabolomics approach using both 1H NMR and direct injection liquid chromatography-tandem mass spectrometry (DI/LC-MS/MS). We accurately identified and quantified 55 metabolites using 1H NMR and 186 using DI/LC-MS/MS. Among the 222 detected metabolites, 27 showed significant concentration changes between CP cases and controls. Glycerophospholipids and urea were the most commonly selected metabolites used to develop predictive models capable of discriminating between CP and controls. Metabolomics enrichment analysis identified folate, propanoate, and androgen/estrogen metabolism as the top three significantly perturbed pathways. We report for the first time the metabolomic profiling of post-mortem brain tissue from patients who died from cerebral palsy. These findings could help to further investigate the complex etiopathophysiology of CP while identifying predictive, central biomarkers of CP.

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Bester, Rachelle, Zinandré Stander, Shayne Mason, Karen M. Keane, Glyn Howatson, Tom Clifford, Emma J. Stevenson, and Du Toit Loots. "Characterizing Marathon-Induced Metabolic Changes Using 1H-NMR Metabolomics." Metabolites 11, no. 10 (September 27, 2021): 656. http://dx.doi.org/10.3390/metabo11100656.

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Although physical activity is a health-promoting, popular global pastime, regular engagement in strenuous exercises, such as long-distance endurance running races, has been associated with a variety of detrimental physiological and immunological health effects. The resulting altered physiological state has previously been associated with fluctuations in various key metabolite concentrations; however, limited literature exists pertaining to the global/holistic metabolic changes that are induced by such. This investigation subsequently aims at elucidating the metabolic changes induced by a marathon by employing an untargeted proton nuclear magnetic resonance (1H-NMR) spectrometry metabolomics approach. A principal component analysis (PCA) plot revealed a natural differentiation between pre- and post-marathon metabolic profiles of the 30-athlete cohort, where 17 metabolite fluctuations were deemed to be statistically significant. These included reduced concentrations of various amino acids (AA) along with elevated concentrations of ketone bodies, glycolysis, tricarboxylic acid (TCA) cycle, and AA catabolism intermediates. Moreover, elevated concentrations of creatinine and creatine in the post-marathon group supports previous findings of marathon-induced muscle damage. Collectively, the results of this investigation characterize the strenuous metabolic load induced by a marathon and the consequential regulation of main energy-producing pathways to accommodate this, and a better description of the cause of the physiological changes seen after the completion of a marathon.

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Marino, Carmen, Manuela Grimaldi, Paola Sabatini, Patrizia Amato, Arianna Pallavicino, Carmen Ricciardelli, and Anna Maria D’Ursi. "Fibromyalgia and Depression in Women: An 1H-NMR Metabolomic Study." Metabolites 11, no. 7 (June 30, 2021): 429. http://dx.doi.org/10.3390/metabo11070429.

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Fibromyalgia is a chronic and systemic syndrome characterized by muscle, bone, and joint pain. It is a gender-specific condition with a 9:1 incidence ratio between women and men. Fibromyalgia is frequently associated with psychic disorders affecting the cognitive and emotional spheres. In the reported work, we compared 31 female fibromyalgia patients to 31 female healthy controls. They were analyzed for biochemical clinical parameters, for autoimmune markers, and were subjected to 1H-NMR metabolomics analysis. To identify a correlation between the metabolomic profile and the psychic condition, a subset of 19 fibromyalgia patients was subjected to HAM-A and HAM-D Hamilton depression tests. Multivariate statistical analysis showed the dysmetabolism of several metabolites involved in energy balance that are associated with systemic inflammatory conditions. The severity of depression worsens dysmetabolic conditions; conversely, glycine and glutamate, known for their critical role as neuromodulators, appear to be potential biomarkers of fibromyalgia and are associated with different severity depression conditions.

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Leenders, Justine, Martin Grootveld, Benita Percival, Miles Gibson, Federico Casanova, and Philippe B. Wilson. "Benchtop Low-Frequency 60 MHz NMR Analysis of Urine: A Comparative Metabolomics Investigation." Metabolites 10, no. 4 (April 16, 2020): 155. http://dx.doi.org/10.3390/metabo10040155.

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Metabolomics techniques are now applied in numerous fields, with the ability to provide information concerning a large number of metabolites from a single sample in a short timeframe. Although high-frequency (HF) nuclear magnetic resonance (NMR) analysis represents a common method of choice to perform such studies, few investigations employing low-frequency (LF) NMR spectrometers have yet been published. Herein, we apply and contrast LF and HF 1H-NMR metabolomics approaches to the study of urine samples collected from type 2 diabetic patients (T2D), and apply a comparative investigation with healthy controls. Additionally, we explore the capabilities of LF 1H-1H 2D correlation spectroscopy (COSY) experiments regarding the determination of metabolites, their resolution and associated analyses in human urine samples. T2D samples were readily distinguishable from controls, with several metabolites, particularly glucose, being associated with this distinction. Comparable results were obtained with HF and LF spectrometers. Linear correlation analyses were performed to derive relationships between the intensities of 1D and 2D resonances of several metabolites, and R2 values obtained were able to confirm these, an observation attesting to the validity of employing 2D LF experiments for future applications in metabolomics studies. Our data suggest that LF spectrometers may prove to be easy-to-use, compact and inexpensive tools to perform routine metabolomics analyses in laboratories and ‘point-of-care’ sites. Furthermore, the quality of 2D spectra obtained from these instruments in half an hour would broaden the horizon of their potential applications.

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Piras, Cristina, Monica Pibiri, Vera Piera Leoni, Francesco Cabras, Angelo Restivo, Julian Leether Griffin, Vassilios Fanos, Michele Mussap, Luigi Zorcolo, and Luigi Atzori. "Urinary 1H-NMR Metabolic Signature in Subjects Undergoing Colonoscopy for Colon Cancer Diagnosis." Applied Sciences 10, no. 16 (August 5, 2020): 5401. http://dx.doi.org/10.3390/app10165401.

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Metabolomics represents a promising non-invasive approach that can be applied to identify biochemical changes in colorectal cancer patients (CRC) and is potentially useful for diagnosis and follow-up. Despite the literature regarding metabolomics CRC-specific profiles, discrimination between metabolic changes specifically related to CRC and intra-individual variability is still a problem to be solved. This was a preliminary case-control study, in which 1H-NMR spectroscopy combined with multivariate statistical analysis was used to profile urine metabolites in subjects undergoing colonoscopy for colon cancer diagnosis. To reduce intra-individual variability, metabolic profiles were evaluated in participants’ urine samples, collected just before the colonoscopy and after a short-term dietary regimen required for the endoscopy procedure. Data obtained highlighted different urinary metabolic profiles between CRC and unaffected subjects (C). The metabolites altered in the CRC urine (acetoacetate, creatine, creatinine, histamine, phenylacetylglycine, and tryptophan) significantly correlated with colon cancer and discriminated with accuracy CRC patients from C patients (receiver operator characteristic (ROC) curve with an area under the curve (AUC) of 0.875; 95% CI: 0.667–1). These results confirm that urinary metabolomic analysis can be a valid tool to improve CRC diagnosis, prognosis, and response to therapy, representing a noninvasive approach that could precede more invasive tests.

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Mathuthu, Emmanuel, Angelique Janse van Rensburg, Dean Du Plessis, and Shayne Mason. "EDTA as a chelating agent in quantitative 1H-NMR of biologically important ions." Biochemistry and Cell Biology 99, no. 4 (August 2021): 465–75. http://dx.doi.org/10.1139/bcb-2020-0543.

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Biologically important ions such as Ca, K, Mg, Fe, and Zn play major roles in numerous biological processes, and their homeostatic balance is necessary for the maintenance of cellular activities. Sudden and severe loss in homeostasis of just one biologically important ion can cause a cascade of negative effects. The ability to quickly, accurately, and reliably quantify biologically important ions in samples of human bio-fluids is something that has been sorely lacking within the field of metabolomics. 1H-NMR spectra. The foundation of our investigation was the a-priori knowledge that free ethylenediaminetetraacetic acid (EDTA) produces two clear single peaks on 1H-NMR spectra, and that EDTA chelated to different ions produces unique 1H-NMR spectral patterns due to 3D conformational changes in the chemical structure of chelated-EDTA and varying degrees of electronegativity. The aim of this study was to develop and test a 1H-NMR-based method, with application specifically to the field of metabolomics, to quantify biologically important ions within the physiological pH range of 6.50–7.50 using EDTA as a chelating agent. Our method produced linear, accurate, precise, and repeatable results for Ca, Mg, and Zn; however, K and Fe did not chelate with EDTA.

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Suzuki, Ryuichiro, Fusako Nakano, Hirokazu Ohno, Toshiyuki Murakami, Yoshihito Okada, and Yoshiaki Shirataki. "Distinguishing Glycyrrhiza species using NMR-based Metabolomics." Natural Product Communications 13, no. 1 (January 2018): 1934578X1801300. http://dx.doi.org/10.1177/1934578x1801300122.

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Glycyrrhiza species are widely used as natural medicines and as well as food additives. Quality control during methods development is therefore critically important. In this study, we conducted NMR-based metabolomics analyses to distinguish Glycyrrhiza species ( G. glabra, G. uralensis, and G. inflata). Principle component analysis (PCA) of 1H-NMR spectra of extracts of Glycyrrhiza species enabled categorization of the three species. We conducted solid-phase extraction of methanol extracts of Glycyrrhiza roots prior to NMR measurements. Most studies of Glycyrrhiza species have used mass spectra to distinguish species. By conducting solid-phase extraction prior to NMR analysis, we could distinguish species clearly by PCA score plots. These results indicate that solid-phase extraction enables clear discrimination of Glycyrrhiza species in NMR metabolomics analyses. Furthermore, saponin fractions prepared by solid-phase extraction from water extracts were also discriminated according to the species using NMR metabolomics. Saponins such as glycyrrhizin are important constituents of Glycyrrhiza species. These results thus indicate that there are species-specific differences in root saponins in Glycyrrhiza.

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Lankadurai, Brian P., David M. Wolfe, André J. Simpson, and Myrna J. Simpson. "1H NMR-based metabolomic observation of a two-phased toxic mode of action in Eisenia fetida after sub-lethal phenanthrene exposure." Environmental Chemistry 8, no. 2 (2011): 105. http://dx.doi.org/10.1071/en10094.

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Environmental contextPhenanthrene is a persistent soil contaminant, whose toxic mode of action in earthworms has not been fully examined. We adopt a metabolomics approach, using 1H nuclear magnetic resonance (NMR) spectroscopy, to measure the response of earthworms to sub-lethal phenanthrene exposure. The results indicate that NMR-based metabolomics may be used to monitor responses to sub-lethal levels of contaminants and to delineate their toxic mode of action. Abstract1H NMR-based metabolomics was used to examine the response of the earthworm Eisenia fetida to sub-lethal phenanthrene exposure. E. fetida were exposed via contact tests to six sub-lethal (below the measured LC50 of 1.6 mg cm–2) concentrations of phenanthrene (0.8–0.025 mg cm–2) for 48 h. Multivariate statistical analysis of the 1H NMR spectra of earthworm tissue extracts revealed a two-phased mode of action (MOA). At exposures below 1/16th of the LC50, the MOA was characterised by a linear correlation between the metabolic response and exposure concentration. At exposures ≥1/16th of the LC50, the metabolic response to phenanthrene appeared to plateau, indicating a distinct change in the MOA. Further data analysis suggested that alanine, lysine, arginine, isoleucine, maltose, ATP and betaine may be potential indicators for sub-lethal phenanthrene exposure. Metabolite variation was also found to be proportional to the exposure concentration suggesting that NMR-based earthworm metabolomics is capable of elucidating concentration-dependent relationships in addition to elucidating the MOA of sub-lethal contaminant-exposure.

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Brown, Sarah A. E., Andre J. Simpson, and Myrna J. Simpson. "1H NMR metabolomics of earthworm responses to sub-lethal PAH exposure." Environmental Chemistry 6, no. 5 (2009): 432. http://dx.doi.org/10.1071/en09054.

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Environmental context. Polycyclic aromatic hydrocarbons (PAHs) are common contaminants, but there has been limited research investigating the responses of earthworm exposure to sub-lethal PAH concentrations. In this study, 1H nuclear magnetic resonance (NMR) metabolomics was used to characterise the metabolic responses of Eisenia fetida earthworm exposure in contact tests to 10, 50 and 100 μg cm–2 naphthalene, phenanthrene and pyrene. The findings of this study highlight the potential of metabolomics as a tool for monitoring earthworm responses to sub-lethal concentrations of problematic environmental contaminants. Abstract. Metabolic responses of earthworm exposure to the polycyclic aromatic hydrocarbons (PAHs) naphthalene, phenanthrene and pyrene in contact tests were measured using 1H nuclear magnetic resonance (NMR). Novel metabolites were not detected but principal component analysis (PCA) showed that earthworms exposed to 10, 50 and 100 μg cm–2 naphthalene, phenanthrene and pyrene differed from unexposed (control) earthworms. Partial least-squares-discriminant analysis (PLS-DA) showed that earthworms had statistically significant responses to PAH exposure, except for 10 μg cm–2 naphthalene and 50 μg cm–2 pyrene. Leucine, valine, alanine, lysine and maltose were identified as potential response indicators of PAH exposure, but whether the concentration of these metabolites increased or decreased was PAH- and concentration-dependent. These initial findings reveal the potential of metabolomics for monitoring earthworm responses to sub-lethal PAH exposure and highlight the role of metabolomics as a future tool in ecotoxicology.

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Wang, Tongtong, Quanhui Liu, Min Wang, and Limin Zhang. "Metabolomics Reveals Discrimination of Chinese Propolis from Different Climatic Regions." Foods 9, no. 4 (April 14, 2020): 491. http://dx.doi.org/10.3390/foods9040491.

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The chemical profiles of propolis vary greatly due to the botanic sources and geographic origins, which limit its standardization for modern usages. Here, we proposed a reliable 1H NMR-based metabolomic approach, to discriminate the function and quality of Chinese propolis. A total 63 Chinese propolis samples from different temperate regions were collected and extracted for NMR analysis. Twenty-one compositions in ethanol extracts were assigned based on characteristic chemical shifts and previous literature reports. Significant geographic indicators were identified after the PCA and orthogonal partial least squares discriminant analysis (OPLS-DA) analysis of the obtained 1H NMR data. It was found that the composition discriminations arose from long-term acclimation of the different climates of botanic origin and caused the differences in the biological activities. This study provides us a reasonable instruction for the quality control of Chinese propolis.

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Khattri, Ram B., Trace Thome, and Terence E. Ryan. "Tissue-Specific 1H-NMR Metabolomic Profiling in Mice with Adenine-Induced Chronic Kidney Disease." Metabolites 11, no. 1 (January 10, 2021): 45. http://dx.doi.org/10.3390/metabo11010045.

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Chronic kidney disease (CKD) results in the impaired filtration of metabolites, which may be toxic or harmful to organs/tissues. The objective of this study was to perform unbiased 1H nuclear magnetic resonance (NMR)-based metabolomics profiling of tissues from mice with CKD. Five-month-old male C57BL6J mice were placed on either a casein control diet or adenine-supplemented diet to induce CKD for 24 weeks. CKD was confirmed by significant increases in blood urea nitrogen (24.1 ± 7.7 vs. 105.3 ± 18.3 mg/dL, p < 0.0001) in adenine-fed mice. Following this chronic adenine diet, the kidney, heart, liver, and quadriceps muscles were rapidly dissected; snap-frozen in liquid nitrogen; and the metabolites were extracted. Metabolomic profiling coupled with multivariate analyses confirm clear separation in both aqueous and organic phases between control and CKD mice. Severe energetic stress and apparent impaired mitochondrial metabolism were observed in CKD kidneys evidenced by the depletion of ATP and NAD+, along with significant alterations in tricarboxylic acid (TCA) cycle intermediates. Altered amino acid metabolism was observed in all tissues, although significant differences in specific amino acids varied across tissue types. Taken together, this study provides a metabolomics fingerprint of multiple tissues from mice with and without severe CKD induced by chronic adenine feeding.

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Khattri, Ram B., Trace Thome, and Terence E. Ryan. "Tissue-Specific 1H-NMR Metabolomic Profiling in Mice with Adenine-Induced Chronic Kidney Disease." Metabolites 11, no. 1 (January 10, 2021): 45. http://dx.doi.org/10.3390/metabo11010045.

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Chronic kidney disease (CKD) results in the impaired filtration of metabolites, which may be toxic or harmful to organs/tissues. The objective of this study was to perform unbiased 1H nuclear magnetic resonance (NMR)-based metabolomics profiling of tissues from mice with CKD. Five-month-old male C57BL6J mice were placed on either a casein control diet or adenine-supplemented diet to induce CKD for 24 weeks. CKD was confirmed by significant increases in blood urea nitrogen (24.1 ± 7.7 vs. 105.3 ± 18.3 mg/dL, p < 0.0001) in adenine-fed mice. Following this chronic adenine diet, the kidney, heart, liver, and quadriceps muscles were rapidly dissected; snap-frozen in liquid nitrogen; and the metabolites were extracted. Metabolomic profiling coupled with multivariate analyses confirm clear separation in both aqueous and organic phases between control and CKD mice. Severe energetic stress and apparent impaired mitochondrial metabolism were observed in CKD kidneys evidenced by the depletion of ATP and NAD+, along with significant alterations in tricarboxylic acid (TCA) cycle intermediates. Altered amino acid metabolism was observed in all tissues, although significant differences in specific amino acids varied across tissue types. Taken together, this study provides a metabolomics fingerprint of multiple tissues from mice with and without severe CKD induced by chronic adenine feeding.

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Chen, Ting, Yan Liu, Ming-Hui Li, Hua-Dong Xu, Ji-Yang Sheng, Li Zhang, and Jun-Song Wang. "Integrated 1H NMR-based metabolomics analysis of earthworm responses to sub-lethal Pb exposure." Environmental Chemistry 13, no. 5 (2016): 792. http://dx.doi.org/10.1071/en15192.

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Environmental contextHeavy metals are non-degradable and are therefore a severe and persistent environmental menace. The toxic effects of Pb were investigated using NMR to determine the metabolic changes in earthworms exposed to Pb. The approach using 1H NMR to analyse earthworm metabolomics demonstrated great potential as a reliable, rapid and convenient tool to assess the toxicity of heavy metals and could be used to identify warning signs of heavy metal contamination of soil. AbstractA 1H nuclear magnetic resonance (NMR)-based approach to metabolomics combined with atomic absorption spectroscopy, histopathological examination and biochemical assessment was used to determine the toxic effects of lead (Pb) on earthworms (Eisenia fetida). Earthworms were exposed to Pb in a lead nitrate solution at converted concentrations of 1.25, 5.0 and 20µgcm–2 in contact tests for 48h. Based on histopathological inspection, the epidermis, muscles, chloragogenous tissues and intestinal epithelium were severely impaired. Based on biochemical assessment, a disruption of the antioxidative system and neurotoxic effects in earthworms occurred following exposure to Pb. Orthogonal signal correction–partial least-squares-discriminant analysis of NMR profiles indicated that Pb exposure in earthworms caused widespread metabolic changes, which were associated with oxidative stress, neurotransmitter imbalance, disruption of osmotic equilibrium and interference in energy metabolism and nucleic acid metabolism. The integrated metabolomics approach provided new insights into Pb-induced toxicity in earthworms. Metabolomics is a powerful and highly effective approach and has great promise to determine the ecotoxicological effects and the underlying mechanisms of toxicity of heavy metals.

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Nik Mohd Fakhruddin, Nik Nur Izzati, Suzana Shahar, Intan Safinar Ismail, Amalina Ahmad Azam, and Nor Fadilah Rajab. "Urine Untargeted Metabolomic Profiling Is Associated with the Dietary Pattern of Successful Aging among Malaysian Elderly." Nutrients 12, no. 10 (September 23, 2020): 2900. http://dx.doi.org/10.3390/nu12102900.

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Food intake biomarkers (FIBs) can reflect the intake of specific foods or dietary patterns (DP). DP for successful aging (SA) has been widely studied. However, the relationship between SA and DP characterized by FIBs still needs further exploration as the candidate markers are scarce. Thus, 1H-nuclear magnetic resonance (1H-NMR)-based urine metabolomics profiling was conducted to identify potential metabolites which can act as specific markers representing DP for SA. Urine sample of nine subjects from each three aging groups, SA, usual aging (UA), and mild cognitive impairment (MCI), were analyzed using the 1H-NMR metabolomic approach. Principal components analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) were applied. The association between SA urinary metabolites and its DP was assessed using the Pearson’s correlation analysis. The urine of SA subjects was characterized by the greater excretion of citrate, taurine, hypotaurine, serotonin, and melatonin as compared to UA and MCI. These urinary metabolites were associated with alteration in “taurine and hypotaurine metabolism” and “tryptophan metabolism” in SA elderly. Urinary serotonin (r = 0.48, p < 0.05) and melatonin (r = 0.47, p < 0.05) were associated with oat intake. These findings demonstrate that a metabolomic approach may be useful for correlating DP with SA urinary metabolites and for further understanding of SA development.

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Takis, Panteleimon, Antonio Taddei, Riccardo Pini, Stefano Grifoni, Francesca Tarantini, Paolo Bechi, and Claudio Luchinat. "Fingerprinting Acute Digestive Diseases by Untargeted NMR Based Metabolomics." International Journal of Molecular Sciences 19, no. 11 (October 23, 2018): 3288. http://dx.doi.org/10.3390/ijms19113288.

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Precision medicine may significantly contribute to rapid disease diagnosis and targeted therapy, but relies on the availability of detailed, subject specific, clinical information. Proton nuclear magnetic resonance (1H–NMR) spectroscopy of body fluids can extract individual metabolic fingerprints. Herein, we studied 64 patients admitted to the Florence main hospital emergency room with severe abdominal pain. A blood sample was drawn from each patient at admission, and the corresponding sera underwent 1H–NMR metabolomics fingerprinting. Unsupervised Principal Component Analysis (PCA) analysis showed a significant discrimination between a group of patients with symptoms of upper abdominal pain and a second group consisting of patients with diffuse abdominal/intestinal pain. Prompted by this observation, supervised statistical analysis (Orthogonal Partial Least Squares–Discriminant Analysis (OPLS-DA)) showed a very good discrimination (>90%) between the two groups of symptoms. This is a surprising finding, given that neither of the two symptoms points directly to a specific disease among those studied here. Actually herein, upper abdominal pain may result from either symptomatic gallstones, cholecystitis, or pancreatitis, while diffuse abdominal/intestinal pain may result from either intestinal ischemia, strangulated obstruction, or mechanical obstruction. Although limited by the small number of samples from each of these six conditions, discrimination of these diseases was attempted. In the first symptom group, >70% discrimination accuracy was obtained among symptomatic gallstones, pancreatitis, and cholecystitis, while for the second symptom group >85% classification accuracy was obtained for intestinal ischemia, strangulated obstruction, and mechanical obstruction. No single metabolite stands up as a possible biomarker for any of these diseases, while the contribution of the whole 1H–NMR serum fingerprint seems to be a promising candidate, to be confirmed on larger cohorts, as a first-line discriminator for these diseases.

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Hong, Wei, Yan Liu, Ming-Hui Li, Yue-Xiao Xing, Ting Chen, Yong-Hong Fu, Lei Jiang, He Zhao, Ai-qun Jia, and Jun-Song Wang. "In vivo toxicology of carbon dots by 1H NMR-based metabolomics." Toxicology Research 7, no. 5 (2018): 834–47. http://dx.doi.org/10.1039/c8tx00049b.

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Horník, Štěpán, Lenka Michálková, Jan Sýkora, Vladimír Ždímal, Štěpánka Vlčková, Štěpánka Dvořáčková, and Daniela Pelclová. "Effects of Workers Exposure to Nanoparticles Studied by NMR Metabolomics." Applied Sciences 11, no. 14 (July 18, 2021): 6601. http://dx.doi.org/10.3390/app11146601.

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In this study, the effects of occupational exposure to nanoparticles (NPs) were studied by NMR metabolomics. Exhaled breath condensate (EBC) and blood plasma samples were obtained from a research nanoparticles-processing unit at a national research university. The samples were taken from three groups of subjects: samples from workers exposed to nanoparticles collected before and after shift, and from controls not exposed to NPs. Altogether, 60 1H NMR spectra of exhaled breath condensate (EBC) samples and 60 1H NMR spectra of blood plasma samples were analysed, 20 in each group. The metabolites identified together with binning data were subjected to multivariate statistical analysis, which provided clear discrimination of the groups studied. Statistically significant metabolites responsible for group separation served as a foundation for analysis of impaired metabolic pathways. It was found that the acute effect of NPs exposure is mainly reflected in the pathways related to the production of antioxidants and other protective species, while the chronic effect is manifested mainly in the alteration of glutamine and glutamate metabolism, and the purine metabolism pathway.

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Mohale, Keletso C., Olusola Bodede, Hintsa T. Araya, and Fhatuwani N. Mudau. "Metabolomic Analysis for Compositional Differences of Bush Tea (Athrixia phylicoides DC.) Subjected to Seasonal Dynamics." Agronomy 10, no. 6 (June 23, 2020): 892. http://dx.doi.org/10.3390/agronomy10060892.

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Bush tea (Athrixia phylicoides DC.) is a South African indigenous herbal tea rich in secondary metabolites with medicinal significance. However, studies on the effects of seasonal changes on bush tea and quantification of its metabolites using untargeted approach have not been explored. Therefore, this study’s objective was to investigate the effects of seasonal variation on the metabolites of bush tea using LC-MS/MS (Liquid Chromatography with Tandem Mass Spectrometry) and 1H NMR (High-Resolution Proton Nuclear Magnetic Resonance) techniques. Bush tea leaves were plucked once in each season namely, autumn (March to May), winter (June to August), spring (September to November), and summer (December to February). The primary metabolites including non-essential amino acids, organic acids, and vitamins in bush tea were predominantly elevated during summer and spring. The 1H NMR-based metabolomic analysis revealed that bush tea metabolome was strongly affected by seasonal variations, using the partial least squares-discriminant analysis (PLS-DA) which demonstrated four distinct groups of seasons. Similarly, the 1H NMR based metabolic profiling of bush tea subjected to different seasons resulted in putative annotation of six phenolic compounds which included rutin, 4-(hydroxyphenyl) propyl coumarate, caffeic acid, hymenoxin, quercetin, and kaempferol. The phenolics and primary metabolites differed remarkably per season with enhanced accumulation observed in the summer and spring harvested bush tea. The LC-MS and 1H NMR metabolomics analysis suggests that summer and spring can be recommended as preferred plucking seasons for bush tea leaves and twigs.

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Zhou, Aiping, Jinjing Ni, Zhihong Xu, Ying Wang, Haomin Zhang, Wenjuan Wu, Shuihua Lu, Petros C. Karakousis, and Yu-Feng Yao. "Metabolomics specificity of tuberculosis plasma revealed by 1H NMR spectroscopy." Tuberculosis 95, no. 3 (May 2015): 294–302. http://dx.doi.org/10.1016/j.tube.2015.02.038.

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Jaurila, Henna, Vesa Koivukangas, Marjo Koskela, Fiia Gäddnäs, Sami Myllymaa, Arja Kullaa, Tuula Salo, and Tero I. Ala-Kokko. "1H NMR Based Metabolomics in Human Sepsis and Healthy Serum." Metabolites 10, no. 2 (February 15, 2020): 70. http://dx.doi.org/10.3390/metabo10020070.

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Early diagnosis is essential but challenging in severe sepsis. Quantifying and comparing metabolite concentrations in serum has been suggested as a new diagnostic tool. Here we used proton nuclear magnetic resonance spectroscopy (1H NMR) based metabolomics to analyze the possible differences in metabolite concentrations between sera taken from septic patients and healthy controls, as well as between sera of surviving and non-surviving sepsis patients. We took serum samples from 44 sepsis patients when the first sepsis induced organ dysfunction was found. Serum samples were also collected from 14 age and gender matched healthy controls. The samples were analyzed by quantitative 1H NMR spectroscopy for non-lipid metabolites. We found that the serum levels of glucose, glycine, 3-hydroxybutyrate, creatinine and glycoprotein acetyls (mostly alpha-1-acid glycoprotein, AGP) were significantly (p < 0.05) higher in sepsis compared to healthy sera, whereas citrate and histidine were significantly (p < 0.05) lower in sepsis patients compared to healthy controls. We found statistically significantly higher serum lactate and citrate concentrations in non-survivors compared to 30-day survivors. According to our study, 3-hydroxybutyrate, citrate, glycine, histidine, and AGP are candidates for further studies to enable identification of phenotype association in the early stages of sepsis.

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Bertini, Ivano, Claudio Luchinat, Massimo Miniati, Simonetta Monti, and Leonardo Tenori. "Phenotyping COPD by 1H NMR metabolomics of exhaled breath condensate." Metabolomics 10, no. 2 (July 31, 2013): 302–11. http://dx.doi.org/10.1007/s11306-013-0572-3.

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Razali, Muhammad, Zaim Zainal, M. Maulidiani, Khozirah Shaari, Zulkifli Zamri, Mohd Mohd Idrus, Alfi Khatib, et al. "Classification of Raw Stingless Bee Honeys by Bee Species Origins Using the NMR- and LC-MS-Based Metabolomics Approach." Molecules 23, no. 9 (August 28, 2018): 2160. http://dx.doi.org/10.3390/molecules23092160.

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The official standard for quality control of honey is currently based on physicochemical properties. However, this method is time-consuming, cost intensive, and does not lead to information on the originality of honey. This study aims to classify raw stingless bee honeys by bee species origins as a potential classifier using the NMR-LCMS-based metabolomics approach. Raw stingless bee honeys were analysed and classified by bee species origins using proton nuclear magnetic resonance (1H-NMR) spectroscopy and an ultra-high performance liquid chromatography-quadrupole time of flight mass spectrometry (UHPLC-QTOF MS) in combination with chemometrics tools. The honey samples were able to be classified into three different groups based on the bee species origins of Heterotrigona itama, Geniotrigona thoracica, and Tetrigona apicalis. d-Fructofuranose (H. itama honey), β-d-Glucose, d-Xylose, α-d-Glucose (G. thoracica honey), and l-Lactic acid, Acetic acid, l-Alanine (T. apicalis honey) ident d-Fructofuranose identified via 1H-NMR data and the diagnostic ions of UHPLC-QTOF MS were characterized as the discriminant metabolites or putative chemical markers. It could be suggested that the quality of honey in terms of originality and purity can be rapidly determined using the classification technique by bee species origins via the 1H-NMR- and UHPLC-QTOF MS-based metabolomics approach.

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Reisinger, Alexander Christian, Florian Posch, Gerald Hackl, Gunther Marsche, Harald Sourij, Benjamin Bourgeois, Kathrin Eller, Tobias Madl, and Philipp Eller. "Branched-Chain Amino Acids Can Predict Mortality in ICU Sepsis Patients." Nutrients 13, no. 9 (September 3, 2021): 3106. http://dx.doi.org/10.3390/nu13093106.

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Sepsis biomarkers and potential therapeutic targets are urgently needed. With proton nuclear magnetic resonance (1H NMR) spectroscopy, several metabolites can be assessed simultaneously. Fifty-three adult medical ICU sepsis patients and 25 ICU controls without sepsis were prospectively enrolled. 1H NMR differences between groups and associations with 28-day and ICU mortality were investigated. In multivariate metabolomic analyses, we found separate clustering of ICU controls and sepsis patients, as well as septic shock survivors and non-survivors. Lipoproteins were significantly different between sepsis and control patients. Levels of the branched-chain amino acids (BCAA) valine (median 43.3 [29.0–53.7] vs. 64.3 [47.7–72.3] normalized signal intensity units; p = 0.005), leucine (57.0 [38.4–71.0] vs. 73.0 [54.3–86.3]; p = 0.034) and isoleucine (15.2 [10.9–21.6] vs. 17.9 [16.1–24.4]; p = 0.048) were lower in patients with septic shock compared to those without. Similarly, BCAA were lower in ICU non-survivors compared to survivors, and BCAA were good discriminators for ICU and 28-day mortality. In uni- and multivariable logistic regression analyses, higher BCAA levels were associated with decreased ICU- and 28-day mortality. In conclusion, metabolomics using 1H NMR spectroscopy showed encouraging potential for personalized medicine in sepsis. BCAA was significantly lower in sepsis non-survivors and may be used as early biomarkers for outcome prediction.

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Suzuki, Ryuichiro, Utsumi Takahiro, Risa Takao, and Yoshiaki Shirataki. "Nor-kurarinone Characteristic of Chinese Sophora flavescens." Natural Product Communications 14, no. 1 (January 2019): 1934578X1901400. http://dx.doi.org/10.1177/1934578x1901400128.

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The root of Sophora flavescens is used as a Chinese crude drug for treating various disorders. S. flavescens is grown in Japan, China and Korea. We previously used Principle Component Analysis (PCA) to demonstrate that 1H NMR spectra of root extracts of S. flavescens can be used to identify the country of origin of the sample (Japan or China). In the present study we identified a compound characteristic of Chinese S. flavescens using NMR metabolomics. Loading plot analysis of the PCA results and an NMR metabolomics study identified NMR signals from a compound identified as nor-kurarinone and characteristic of Chinese S. flavescens grown in Hangzhou. This compound was confirmed by HPLC analysis to be a distinctive marker for Chinese S. flavescens.

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Loras, Alba, M. Carmen Martínez-Bisbal, Guillermo Quintás, Salvador Gil, Ramón Martínez-Máñez, and José Luis Ruiz-Cerdá. "Urinary Metabolic Signatures Detect Recurrences in Non-Muscle Invasive Bladder Cancer." Cancers 11, no. 7 (June 29, 2019): 914. http://dx.doi.org/10.3390/cancers11070914.

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Patients with non-muscle invasive bladder cancer (NMIBC) undergo lifelong monitoring based on repeated cystoscopy and urinary cytology due to the high recurrence rate of this tumor. Nevertheless, these techniques have some drawbacks, namely, low accuracy in detection of low-grade tumors, omission of pre-neoplastic lesions and carcinomas in situ (CIS), invasiveness, and high costs. This work aims to identify a urinary metabolomic signature of recurrence by proton Nuclear Magnetic Resonance (1H NMR) spectroscopy for the follow-up of NMIBC patients. To do this, changes in the urinary metabolome before and after transurethral resection (TUR) of tumors are analyzed and a Partial Least Square Discriminant Analysis (PLS-DA) model is developed. The usefulness of this discriminant model for the detection of tumor recurrences is assessed using a cohort of patients undergoing monitoring. The trajectories of the metabolomic profile in the follow-up period provide a negative predictive value of 92.7% in the sample classification. Pathway analyses show taurine, alanine, aspartate, glutamate, and phenylalanine perturbed metabolism associated with NMIBC. These results highlight the potential of 1H NMR metabolomics to detect bladder cancer (BC) recurrences through a non-invasive approach.

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Rådjursöga, Millie, Helen Lindqvist, Anders Pedersen, B. Karlsson, Daniel Malmodin, Lars Ellegård, and Anna Winkvist. "Nutritional Metabolomics: Postprandial Response of Meals Relating to Vegan, Lacto-Ovo Vegetarian, and Omnivore Diets." Nutrients 10, no. 8 (August 10, 2018): 1063. http://dx.doi.org/10.3390/nu10081063.

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Metabolomics provide an unbiased tool for exploring the modulation of the human metabolome in response to food intake. This study applied metabolomics to capture the postprandial metabolic response to breakfast meals corresponding to vegan (VE), lacto ovo-vegetarian (LOV), and omnivore (OM) diets. In a cross over design 32 healthy volunteers (16 men and 16 females) consumed breakfast meals in a randomized order during three consecutive days. Fasting and 3 h postprandial serum samples were collected and then subjected to metabolite profiling using 1H-nuclear magnetic resonance (NMR) spectroscopy. Changes in concentration of identified and discriminating metabolites, between fasting and postprandial state, were compared across meals. Betaine, choline, and creatine displayed higher concentration in the OM breakfast, while 3-hydroxyisobutyrate, carnitine, proline, and tyrosine showed an increase for the LOV and unidentified free fatty acids displayed a higher concentration after the VE breakfast. Using 1H NMR metabolomics it was possible to detect and distinguish the metabolic response of three different breakfast meals corresponding to vegan, lacto-ovo vegetarian, and omnivore diets in serum.

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Lou, Yan-Hong, Jun-Song Wang, Ge Dong, Ping-Ping Guo, Dan-Dan Wei, Sai-Sai Xie, Ming-Hua Yang, and Ling-Yi Kong. "The acute hepatotoxicity of tacrine explained by 1H NMR based metabolomic profiling." Toxicology Research 4, no. 6 (2015): 1465–78. http://dx.doi.org/10.1039/c5tx00096c.

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Bazzano, Marilena, Luca Laghi, Chenglin Zhu, Enrica Lotito, Stefano Sgariglia, Beniamino Tesei, and Fulvio Laus. "Exercise Induced Changes in Salivary and Serum Metabolome in Trained Standardbred, Assessed by 1H-NMR." Metabolites 10, no. 7 (July 21, 2020): 298. http://dx.doi.org/10.3390/metabo10070298.

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In the present study, data related to the metabolomics of saliva and serum in trained standardbred horses are provided for the first time. Metabolomic analysis allows to analyze all the metabolites within selected biofluids, providing a better understanding of biochemistry modifications related to exercise. On the basis of the current advances observed in metabolomic research on human athletes, we aimed to investigate the metabolites’ profile of serum and saliva samples collected from healthy standardbred horses and the relationship with physical exercise. Twelve trained standardbred horses were sampled for blood and saliva before (T0) and immediately after (T1) standardized exercise. Metabolomic analysis of both samples was performed by 1H-NMR spectroscopy. Forty-six metabolites in serum and 62 metabolites in saliva were detected, including alcohols, amino acids, organic acids, carbohydrates and purine derivatives. Twenty-six and 14 metabolites resulted to be significantly changed between T0 and T1 in serum and saliva, respectively. The findings of 2-hydroxyisobutyrate and 3-hydroxybutyrate in serum and GABA in equine saliva, as well as their modifications following exercise, provide new insights about the physiology of exercise in athletic horses. Glycerol might represent a novel biomarker for fitness evaluation in sport horses.

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Sengupta, Arjun, Soumita Ghosh, Bidyut K. Das, Abhinash Panda, Rina Tripathy, Sylviane Pied, B. Ravindran, Sulabha Pathak, Shobhona Sharma, and Haripalsingh M. Sonawat. "Host metabolic responses to Plasmodium falciparum infections evaluated by 1H NMR metabolomics." Molecular BioSystems 12, no. 11 (2016): 3324–32. http://dx.doi.org/10.1039/c6mb00362a.

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Silva, Catarina L., Ana Olival, Rosa Perestrelo, Pedro Silva, Helena Tomás, and José S. Câmara. "Untargeted Urinary 1H NMR-Based Metabolomic Pattern as a Potential Platform in Breast Cancer Detection." Metabolites 9, no. 11 (November 7, 2019): 269. http://dx.doi.org/10.3390/metabo9110269.

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Breast cancer (BC) remains the second leading cause of death among women worldwide. An emerging approach based on the identification of endogenous metabolites (EMs) and the establishment of the metabolomic fingerprint of biological fluids constitutes a new frontier in medical diagnostics and a promising strategy to differentiate cancer patients from healthy individuals. In this work we aimed to establish the urinary metabolomic patterns from 40 BC patients and 38 healthy controls (CTL) using proton nuclear magnetic resonance spectroscopy (1H-NMR) as a powerful approach to identify a set of BC-specific metabolites which might be employed in the diagnosis of BC. Orthogonal partial least squares-discriminant analysis (OPLS-DA) was applied to a 1H-NMR processed data matrix. Metabolomic patterns distinguished BC from CTL urine samples, suggesting a unique metabolite profile for each investigated group. A total of 10 metabolites exhibited the highest contribution towards discriminating BC patients from healthy controls (variable importance in projection (VIP) >1, p < 0.05). The discrimination efficiency and accuracy of the urinary EMs were ascertained by receiver operating characteristic curve (ROC) analysis that allowed the identification of some metabolites with the highest sensitivities and specificities to discriminate BC patients from healthy controls (e.g. creatine, glycine, trimethylamine N-oxide, and serine). The metabolomic pathway analysis indicated several metabolism pathway disruptions, including amino acid and carbohydrate metabolisms, in BC patients, namely, glycine and butanoate metabolisms. The obtained results support the high throughput potential of NMR-based urinary metabolomics patterns in discriminating BC patients from CTL. Further investigations could unravel novel mechanistic insights into disease pathophysiology, monitor disease recurrence, and predict patient response towards therapy.

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Li, Li, Manjing Jiang, Yaohua Li, Jian Su, Li Li, Xiaosheng Qu, and Lanlan Fan. "1H-NMR Metabolomics Analysis of the Effect of Rubusoside on Serum Metabolites of Golden Hamsters on a High-Fat Diet." Molecules 25, no. 6 (March 11, 2020): 1274. http://dx.doi.org/10.3390/molecules25061274.

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Rubusoside is a natural sweetener and the active component of Rubus suavissimus. The preventive and therapeutic effect of rubusoside on high-fat diet-induced (HFD) serum metabolite changes in golden hamsters was analyzed by 1H-NMR metabolomics to explore the underlying mechanism of lipid metabolism regulation. 1H-NMR serum metabolomics analyses revealed a disturbed amino acid-, sugar-, fat-, and energy metabolism in HFD animals. Animals supplemented with rubusoside can partly reverse the metabolism disorders induced by high-fat diet and exerted good anti-hypertriglyceridemia effect by intervening in some major metabolic pathways, involving amino acid metabolism, synthesis of ketone bodies, as well as choline and 4-hydroxyphenylacetate metabolism. This study indicates that rubusoside can interfere with and normalize high-fat diet-induced metabolic changes in serum and could provide a theoretical basis to establish rubusoside as a potentially therapeutic tool able to revert or prevent lipid metabolism disorders.

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Lin, Yanqin, Qing Zeng, Liangjie Lin, and Zhong Chen. "High Resolution Nuclear Magnetic Resonance Spectroscopy on Biological Tissue and Metabolomics." Current Medicinal Chemistry 26, no. 12 (July 1, 2019): 2190–207. http://dx.doi.org/10.2174/0929867326666190312130155.

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High-resolution nuclear magnetic resonance (NMR) spectroscopy is a universal analytical tool. It can provide detailed information on chemical shifts, J coupling constants, multiplet patterns, and relative peak areas. It plays an important role in the fields of chemistry, biology, medicine, and pharmacy. A highly homogeneous magnetic field is a prerequisite for excellent spectral resolution. However, in some cases, such as in vivo and ex vivo biological tissues, the magnetic field inhomogeneity due to magnetic susceptibility variation in samples is unavoidable and hard to eliminate by conventional methods. The techniques based on intermolecular multiple quantum coherences and conventional single quantum coherence can remove the influence of the field inhomogeneity effects and be applied to obtain highresolution NMR spectra of biological tissues, including in vivo animal and human tissues. Broadband 1H homo-decoupled NMR spectroscopy displays J coupled resonances as collapsed singlets, resulting in highly resolved spectra. It can be used to acquire high-resolution spectra of some pharmaceuticals. The J-difference edited spectra can be used to detect J coupled metabolites, such as γ-aminobutyric acid, the detection of which is interfered by intense neighboring peaks. High-resolution 1H NMR spectroscopy has been widely utilized for the identification and characterization of biological fluids, constituting an important tool in drug discovery, drug development, and disease diagnosis.

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Suzuki, Ryuichiro, Yuka Hasuike, Moeka Hirabayashi, Tatsuo Fukuda, Yoshihito Okada, and Yoshiaki Shirataki. "Identification of a Xanthine Oxidase-inhibitory Component from Sophora Flavescens using NMR-based Metabolomics." Natural Product Communications 8, no. 10 (October 2013): 1934578X1300801. http://dx.doi.org/10.1177/1934578x1300801017.

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We demonstrate that NMR-based metabolomics studies can be used to identify xanthine oxidase-inhibitory compounds in the diethyl ether soluble fraction prepared from a methanolic extract of Sophora flavescens. Loading plot analysis, accompanied by direct comparison of 1H NMR spectra exhibiting characteristic signals, identified compounds exhibiting inhibitory activity. NMR analysis indicated that these characteristic signals were attributed to flavanones such as sophoraflavanone G and kurarinone. Sophoraflavanone G showed inhibitory activity towards xanthine oxidase in an in vitro assay.

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Ogawa, Rei, Juri Fujimura, Keiko Hirakawa, Kyoko Uekusa, Kohtaro Yuta, Hiroshi Mizuno, Youkichi Ohno, and Hiko Hyakusoku. "Metabolic Analysis of Bone Marrow Mesenchymal Stem Cells and Adipose-Derived Stem Cells Using NMR-Based Metabolomics." Blood 108, no. 11 (November 16, 2006): 4244. http://dx.doi.org/10.1182/blood.v108.11.4244.4244.

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Abstract Background: Nuclear magnetic resonance (NMR) -based metabolomics has been suggested to be useful for exhaustive analysis of metabolic pathways of cells or tissues. We report our study on bone marrow mesenchymal stem cells (BSCs) and adipose-derived stem cells (ASCs) using NMR-based metabolomics. Materials and Methods: Five-week-old Wister rats were used for this study. BSCs were harvested from the femur, ASCs from inguinal fat pads, and control fibroblasts from the abdominal dermis. The cells were cultured in DMEM with 10% fetal bovine serum and harvested after two passages of the subculture. Then, the cells were subjected to freezing in liquid nitrogen and crushed to extract the aqueous metabolites. 1H-NMR spectra was measured and analyzed by a computer software (Alice2 for metabolome™ and ADMEWORKS/ModelbuilderTM). Results: BSCs, ASCs and fibroblasts were clearly separated into three groups on a principal component analysis (PCA) plot. Conclusion: ASCs, BSCs and fibroblasts were considered to have different metabolic activities, and NMR-based metabolomics will henceforth be useful for the detection, analysis, and characterization of various kinds of stem cells.

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Tiziani, Stefano, Victor Lopes, and Ulrich L. Günther. "Early Stage Diagnosis of Oral Cancer Using 1H NMR–Based Metabolomics." Neoplasia 11, no. 3 (March 2009): 269—IN10. http://dx.doi.org/10.1593/neo.81396.

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Gupta, Ashish, Shalini Gupta, and Abbas Ali Mahdi. "1H NMR-derived serum metabolomics of leukoplakia and squamous cell carcinoma." Clinica Chimica Acta 441 (February 2015): 47–55. http://dx.doi.org/10.1016/j.cca.2014.12.003.

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de Combarieu, Eric, Ernesto Marco Martinelli, Roberto Pace, and Nicola Sardone. "Metabolomics study of Saw palmetto extracts based on 1H NMR spectroscopy." Fitoterapia 102 (April 2015): 56–60. http://dx.doi.org/10.1016/j.fitote.2015.02.007.

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Journal articles on the topic '1H-NMR metabolomics'

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