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Journal articles on the topic '1H NMR quantification'

Author: Grafiati

Published: 29 March 2023

Last updated: 31 July 2025

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1

Li, Yue-Chiun, Chia-Hung Wu, Thi Ha Le, et al. "A Modified 1H-NMR Quantification Method of Ephedrine Alkaloids in Ephedrae Herba Samples." International Journal of Molecular Sciences 24, no. 14 (2023): 11272. http://dx.doi.org/10.3390/ijms241411272.

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A previous 1H-NMR method allowed the quantification of ephedrine alkaloids; however, there were some disadvantages. The cyclized derivatives resulted from the impurities of diethyl ether were identified and benzene was selected as the better extraction solvent. The locations of ephedrine alkaloids were confirmed with 2D NMR. Therefore, a specific 1H-NMR method has been modified for the quantification of ephedrine alkaloids. Accordingly, twenty Ephedrae Herba samples could be classified into three classes: (I) E. sinica-like species; (II) E. intermedia-like species; (III) others (lower alkaloid

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2

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 (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 th

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Shumilina, Elena, Christian Andreasen, Zahra Bitarafan, and Alexander Dikiy. "Determination of Glyphosate in Dried Wheat by 1H-NMR Spectroscopy." Molecules 25, no. 7 (2020): 1546. http://dx.doi.org/10.3390/molecules25071546.

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A wheat field was sprayed with a dosage of 1.1 kg a.i./ha Roundup PowerMax 10 days before harvest. The 1H Nuclear Magnetic Resonance (NMR) spectroscopy was used for the detection and quantification of the glyphosate (GLYP) in dried wheat spikelets, leaves, and stems. The quantification was done by the integration of the CH2-P groups doublet at 3.00 ppm with good linearity. The GLYP content varied between different samples and parts of the plant. On average, the largest content of herbicide was found in leaves (20.0 mg/kg), followed by stems (6.4 mg/kg) and spikelets (6.3 mg/kg). Our study show

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4

de Graaf, Robin A., Hetty Prinsen, Cosimo Giannini, Sonia Caprio, and Raimund I. Herzog. "Quantification of 1H NMR spectra from human plasma." Metabolomics 11, no. 6 (2015): 1702–7. http://dx.doi.org/10.1007/s11306-015-0828-1.

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5

Merkx, Donny W. H., Yvonne Westphal, Ewoud J. J. van Velzen, Kavish V. Thakoer, Niels de Roo, and John P. M. van Duynhoven. "Quantification of food polysaccharide mixtures by 1H NMR." Carbohydrate Polymers 179 (January 2018): 379–85. http://dx.doi.org/10.1016/j.carbpol.2017.09.074.

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6

Sorte, Eric G., Jessica M. Rimsza, and Todd M. Alam. "Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals." Molecules 25, no. 4 (2020): 933. http://dx.doi.org/10.3390/molecules25040933.

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Magnesium oxide (MgO) can convert to different magnesium-containing compounds depending on exposure and environmental conditions. Many MgO-based phases contain hydrated species allowing 1H-nuclear magnetic resonance (NMR) spectroscopy to be used in the characterization and quantification of proton-containing phases; however, surprisingly limited examples have been reported. Here, 1H-magic angle spinning (MAS) NMR spectra of select Mg-based minerals are presented and assigned. These experimental results are combined with computational NMR density functional theory (DFT) periodic calculations to

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Kuz’mina, Natalia E., Sergey V. Moiseev, Elena Y. Severinova, Evgenii A. Stepanov, and Natalia D. Bunyatyan. "Identification and Quantification by NMR Spectroscopy of the 22R and 22S Epimers in Budesonide Pharmaceutical Forms." Molecules 27, no. 7 (2022): 2262. http://dx.doi.org/10.3390/molecules27072262.

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The authors developed four variants of the qNMR technique (1H or 13C nucleus, DMSO-d6 or CDCl3 solvent) for identification and quantification by NMR of 22R and 22S epimers in budesonide active pharmaceutical ingredient and budesonide drugs (sprays, capsules, tablets). The choice of the qNMR technique version depends on the drug excipients. The correlation of 1H and 13C spectra signals to molecules of different budesonide epimers was carried out on the basis of a comprehensive analysis of experimental spectral NMR data (1H-1H gCOSY, 1H-13C gHSQC, 1H-13C gHMBC, 1H-1H ROESY). This technique makes

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8

Balayssac, Stéphane, Gaëtan Assemat, Saïda Danoun, Myriam Malet-Martino, and Véronique Gilard. "Quantitative 1H and 13C NMR and Chemometric Assessment of 13C NMR Data: Application to Anabolic Steroid Formulations." Molecules 30, no. 9 (2025): 2060. https://doi.org/10.3390/molecules30092060.

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This study investigates the potential of 1H and 13C NMR for the characterization and classification of anabolic androgenic steroids (AASs) in various formulations. First, twenty AAS formulations, including tablets, capsules, and injectable solutions, were analyzed using 1H NMR for the qualitative identification and quantification of active compounds. The results revealed discrepancies between the labeled and detected substances in several samples, highlighting issues related to product mislabeling and potential health risks. Then, twelve oil-based injectable formulations were examined using 13

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D’eon, Jessica C., Brian P. Lankadurai, André J. Simpson, et al. "Cross-Platform Comparison of Amino Acid Metabolic Profiling in Three Model Organisms Used in Environmental Metabolomics." Metabolites 13, no. 3 (2023): 402. http://dx.doi.org/10.3390/metabo13030402.

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Environmental metabolomics is a promising approach to study pollutant impacts to target organisms in both terrestrial and aquatic environments. To this end, both nuclear magnetic resonance (NMR)- and mass spectrometry (MS)-based methods are used to profile amino acids in different environmental metabolomic studies. However, these two methods have not been compared directly which is an important consideration for broader comparisons in the environmental metabolomics field. We compared the quantification of 18 amino acids in the tissue extracts of Daphnia magna, a common model organism used in b

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Koptyug, Igor V., Quentin Stern, Sami Jannin, and Stuart J. Elliott. "Frozen water NMR lineshape analysis enables absolute polarization quantification." Physical Chemistry Chemical Physics 24, no. 10 (2022): 5956–64. http://dx.doi.org/10.1039/d1cp05127j.

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Echo-detected 1H NMR spectra of water molecules hyperpolarized by dissolution-dynamic nuclear polarization alleviates deleterious dead time induced lineshape distortions and enables accurate nuclear spin polarization quantification.

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11

Gadape, H. H., and K. S. Parikh. "Quantitative Determination and Validation of Metformin Hydrochloride in Pharmaceutical Using Quantitative Nuclear Magnetic Resonance Spectroscopy." E-Journal of Chemistry 8, no. 2 (2011): 767–81. http://dx.doi.org/10.1155/2011/461898.

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Rapid, specific and accurate proton nuclear magnetic resonance spectroscopy (1H NMR) method was developed to determine metformin hydrochloride antidiabetic drug in pharmaceutical tablet formulation. The method was based on quantitative NMR spectroscopy (qNMR) using maleic acid as an internal standard and deuterium oxide (D2O) as a diluent. For the quantification of the drug, the (1H NMR signals at 2.91 ppm and 6.25 ppm corresponding to the analyte proton of metformin hydrochloride and maleic acid internal reference standard (IS) respectively were used. The method was validated for the paramete

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12

Moing, Annick, Mickaël Maucourt, Christel Renaud, et al. "Quantitative metabolic profiling by 1-dimensional 1H-NMR analyses: application to plant genetics and functional genomics." Functional Plant Biology 31, no. 9 (2004): 889. http://dx.doi.org/10.1071/fp04066.

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Metabolic profiling by 1-dimensional (1-D) 1H-nuclear magnetic resonance (NMR) was tested for absolute quantification of soluble sugars, organic acids, amino acids and some secondary metabolites in fruit, roots and leaves. The metabolite responsible for each peak of the 1H-NMR spectra was identified from spectra of pure compounds. Peak identity was confirmed by the addition of a small amount of commercially-available pure substance. 1H-NMR spectra acquisition was automated. 1H-NMR absolute quantification was performed with a synthesised electronic reference signal and validated by comparison w

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Hohmann, Monika, Christine Felbinger, Norbert Christoph, Helmut Wachter, Johannes Wiest, and Ulrike Holzgrabe. "Quantification of taurine in energy drinks using 1H NMR." Journal of Pharmaceutical and Biomedical Analysis 93 (May 2014): 156–60. http://dx.doi.org/10.1016/j.jpba.2013.08.046.

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Guimarães, Diana, Jennifer Noro, Ana Loureiro, Artur Cavaco-Paulo, and Eugénia Nogueira. "Quantification of drugs encapsulated in liposomes by 1H NMR." Colloids and Surfaces B: Biointerfaces 179 (July 2019): 414–20. http://dx.doi.org/10.1016/j.colsurfb.2019.03.039.

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15

Weitzel, Alexander, Claudia Samol, Peter J. Oefner, and Wolfram Gronwald. "Robust Metabolite Quantification from J-Compensated 2D 1H-13C-HSQC Experiments." Metabolites 10, no. 11 (2020): 449. http://dx.doi.org/10.3390/metabo10110449.

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The spectral resolution of 2D 1H-13C heteronuclear single quantum coherence (1H-13C-HSQC) nuclear magnetic resonance (NMR) spectra facilitates both metabolite identification and quantification in nuclear magnetic resonance-based metabolomics. However, quantification is complicated by variations in magnetization transfer, which among others originate mainly from scalar coupling differences. Methods that compensate for variation in scalar coupling include the generation of calibration factors for individual signals or the use of additional pulse sequence schemes such as quantitative HSQC (Q-HSQC

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16

Yousefi, Farzad, Shital Kandel, and Nancy Pleshko. "Infrared Spectroscopic Quantification of Methacrylation of Hyaluronic Acid: A Scaffold for Tissue Engineering Applications." Applied Spectroscopy 72, no. 10 (2018): 1455–66. http://dx.doi.org/10.1177/0003702818785353.

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Methacrylated hyaluronic acid (MeHA) has been used extensively in tissue engineering and drug delivery applications. The degree of methacrylation (DM) of HA impacts hydrogel crosslinking, which is of pivotal importance for cell interactions. The methacrylation reaction occurs over several hours, and DM is currently assessed post reaction and after dialysis of the solution, using nuclear magnetic resonance (1H NMR) data. Thus, there is little control over exact DM in a specific reaction. Here, infrared (IR) spectroscopy in attenuated total reflection (ATR) mode was investigated as an alternate

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17

Wei, Feifei, Minoru Fukuchi, Kengo Ito, et al. "Large-Scale Evaluation of Major Soluble Macromolecular Components of Fish Muscle from a Conventional 1H-NMR Spectral Database." Molecules 25, no. 8 (2020): 1966. http://dx.doi.org/10.3390/molecules25081966.

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Conventional proton nuclear magnetic resonance (1H-NMR) has been widely used for identification and quantification of small molecular components in food. However, identification of major soluble macromolecular components from conventional 1H-NMR spectra is difficult. This is because the baseline appearance is masked by the dense and high-intensity signals from small molecular components present in the sample mixtures. In this study, we introduced an integrated analytical strategy based on the combination of additional measurement using a diffusion filter, covariation peak separation, and matri

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18

Linton, Elisabeth, Asif Rahman, Sridhar Viamajala, Ronald C. Sims, and Charles D. Miller. "Polyhydroxyalkanoate quantification in organic wastes and pure cultures using a single-step extraction and 1H NMR analysis." Water Science and Technology 66, no. 5 (2012): 1000–1006. http://dx.doi.org/10.2166/wst.2012.273.

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In this study, a proton nuclear magnetic resonance (1H NMR) method was developed to quantitatively analyze polyhydroxyalkanoate (PHA) content in Cupriavidus necator H16, Azotobacter vinelandii AvOP, and mixed microbial cultures from the effluent of an agricultural waste treatment anaerobic digester. In contrast to previous methods, a single-step PHA extractive method using deuterated chloroform was established, thereby facilitating direct 1H NMR analysis. The accuracy of the method was verified through comparison with well-established gas chromatography (GC) methanolysis techniques. Nile blue

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19

F. da Costa, Luana, Silvia Keli B. Alcanfor, and Aline L. de Oliveira. "Development and Validation of Furosemide Quantification Method By 1H NMR." Revista Virtual de Química 8, no. 5 (2016): 1683–92. http://dx.doi.org/10.21577/1984-6835.20160111.

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20

Lv, Jinxiao, Cong Wang, Xiuli Zhang, Zhihua Lv, and Mingming Yu. "1H NMR Quantification of DHA and EPA in Fish Oil." Journal of Ocean University of China 19, no. 5 (2020): 1193–97. http://dx.doi.org/10.1007/s11802-020-4395-3.

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21

Forshed, Jenny, Bengt Erlandsson, and Sven P. Jacobsson. "Quantification of aldehyde impurities in poloxamer by 1H NMR spectrometry." Analytica Chimica Acta 552, no. 1-2 (2005): 160–65. http://dx.doi.org/10.1016/j.aca.2005.07.050.

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22

Bharti, Santosh Kumar, Neeraj Sinha, Bhawani Shankar Joshi, Sudhir Kumar Mandal, Raja Roy, and Chunni Lal Khetrapal. "Improved quantification from 1H-NMR spectra using reduced repetition times." Metabolomics 4, no. 4 (2008): 367–76. http://dx.doi.org/10.1007/s11306-008-0130-6.

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23

Farine, Gianluca, Maria Scilinguo, Chiara Calvagna, Silvia Romano, Marco Polito, and Salvatore Sgrò. "Determination of Ethanol Content in Alcoholic Products by LF-NMR." Analytica 5, no. 3 (2024): 458–70. http://dx.doi.org/10.3390/analytica5030031.

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Nuclear magnetic resonance (NMR) is a technique used for many years by chemists for elucidation of molecular structure. Technological progress over the years has enabled this technique, making it easier to use. Thus, the LF-NMR (low-field NMR) was introduced as a side technique, characterized by low management costs and shorter analysis time than its main counterpart. The application of 1H LF-NMR for the quantification of ethyl alcohol in different alcoholic matrices is herein described, comparing the results obtained with this technique with those determined by a reference gas chromatographic

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24

Ghadban, Ali, Luca Albertin, Eric Condamine, Rédéo W. Moussavou Mounguengui та Alain Heyraud. "NMR and MS study of the formation of β-d-glucopyranosylamine uronic acid in aqueous solution". Canadian Journal of Chemistry 89, № 8 (2011): 987–1000. http://dx.doi.org/10.1139/v11-064.

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The products of the reaction of d-glucuronic acid with various combinations of ammonia and volatile ammonium salts in water were studied by NMR and MS spectroscopy. For long reaction times (~24 h), the expected products β-d-glucopyranosylamine uronic acid and ammonium N-(β-d-glucopyranosyluronic acid)carbamate were obtained in good-to-high yield, whereas seven intermediate species were identified in samples taken at earlier reaction times. 1H–1H homonuclear and 1H–13C heteronuclear correlation experiments enabled a complete assignment of the 1H and 13C NMR spectra of the starting and final com

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25

Nemzer, Boris, John Edwards, and Diganta Kalita. "Matrix-Specific Effects on Caffeine and Chlorogenic Acid Complexation in a Novel Extract of Whole Coffea arabica Coffee Cherry by NMR Spectroscopy." Molecules 27, no. 22 (2022): 7803. http://dx.doi.org/10.3390/molecules27227803.

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Coffee cherry is a rich source of caffeine and chlorogenic acids. In this study we investigate the structural analysis of caffeine-enriched whole coffee cherry extracts, CEWCCE by using 1H and 13C NMR spectroscopy. The changes in 1H chemical shift data in NMR spectra of CEWCCE compared to pure caffeine indicated the formation of complexes between caffeine and chlorogenic acids in aqueous solution. The effect of complexation on the peak position of caffeoylquinic acid and caffeine resonance with increasing addition of caffeine was investigated. 2D NOESY experiments show the presence of cross-pe

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Hung, Hsin-Yi, Shih-Min Lin, Chia-Ying Li, et al. "A Rapid and Feasible 1H-NMR Quantification Method of Ephedrine Alkaloids in Ephedra Herbal Preparations." Molecules 26, no. 6 (2021): 1599. http://dx.doi.org/10.3390/molecules26061599.

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A highly specific and sensitive proton nuclear magnetic resonance (1H-NMR) method has been developed for the quantification of ephedrine alkaloid derivatives in Ephedra herbal commercial prescriptions. At the region of δ 4.0 to 5.0 ppm in the 1H NMR spectrum, the characteristic signals are separated well from each other, and six analogues in total, methylephedrine (ME), ephedrine (EP), norephedrine (NE), norpseudoephedrine (NP), pseudoephedrine (PE), and methylpseudoephedrine (MP) could be identified. The quantities of these compounds are calculated by the relative ratio of the integral values

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Amiel, Aurélien, Marie Tremblay-Franco, Roselyne Gautier, et al. "Proton NMR Enables the Absolute Quantification of Aqueous Metabolites and Lipid Classes in Unique Mouse Liver Samples." Metabolites 10, no. 1 (2019): 9. http://dx.doi.org/10.3390/metabo10010009.

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Hepatic metabolites provide valuable information on the physiological state of an organism, and thus, they are monitored in many clinical situations. Typically, monitoring requires several analyses for each class of targeted metabolite, which is time consuming. The present study aimed to evaluate a proton nuclear magnetic resonance (1H-NMR) method for obtaining quantitative measurements of aqueous and lipidic metabolites. We optimized the extraction protocol, the standard samples, and the organic solvents for the absolute quantification of lipid species. To validate the method, we analyzed met

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Johnson, Hayden, and Aaryani Tipirneni-Sajja. "Towards Optimizing Neural Network-Based Quantification for NMR Metabolomics." Metabolites 15, no. 4 (2025): 249. https://doi.org/10.3390/metabo15040249.

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Background: Quantification of metabolites from nuclear magnetic resonance (NMR) spectra in an accurate, high-throughput manner requires effective data processing tools. Neural networks are relatively underexplored in quantitative NMR metabolomics despite impressive speed and throughput compared to more conventional peak-fitting metabolomics software. Methods: This work investigates practices for dataset and model development in the task of metabolite quantification directly from simulated NMR spectra for three neural network models: the multi-layered perceptron, the convolutional neural networ

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Valim, Thays Cardoso, Danyelle Alves Cunha, Carla Santana Francisco, et al. "Quantification of capsaicinoids from chili peppers using 1H NMR without deuterated solvent." Analytical Methods 11, no. 14 (2019): 1939–50. http://dx.doi.org/10.1039/c9ay00292h.

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Liu, Jia, Lawrence Litt, Mark R. Segal, Mark JS Kelly, Hikari AI Yoshihara, and Thomas L. James. "Outcome-Related Metabolomic Patterns from 1H/31P NMR after Mild Hypothermia Treatments of Oxygen—Glucose Deprivation in a Neonatal Brain Slice Model of Asphyxia." Journal of Cerebral Blood Flow & Metabolism 31, no. 2 (2010): 547–59. http://dx.doi.org/10.1038/jcbfm.2010.125.

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Human clinical trials using 72 hours of mild hypothermia (32°C–34°C) after neonatal asphyxia have found substantially improved neurologic outcomes. As temperature changes differently modulate numerous metabolite fluxes and concentrations, we hypothesized that 1H/31P nuclear magnetic resonance (NMR) spectroscopy of intracellular metabolites can distinguish different insults, treatments, and recovery stages. Three groups of superfused neonatal rat brain slices underwent 45 minutes oxygen–glucose deprivation (OGD) and then were: treated for 3 hours with mild hypothermia (32°C) that began with OGD

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Raghuvirsinh, Parmar, Rajput Sadhana, and Mohan Arivozhi. "Quantitative estimation and validation of Alectinib hydrochloride drug substance using quantitative nuclear magnetic resonance spectroscopy." GSC Biological and Pharmaceutical Sciences 29, no. 1 (2024): 155–65. https://doi.org/10.5281/zenodo.14715933.

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Nuclear magnetic resonance spectroscopy has been recently used for quantitative estimation of drug substance which has numerous merits in pharmaceutical applications when compared to traditional methods of chromatography. Present study focuses on method development and validation of quantitative proton nuclear magnetic spectroscopy method for estimation of alectinib hydrochloride drug substance. This method involves use of internal standard in presence of alectinib hydrochloride. For quantitation, 1H NMR signals at 8.4 ppm and 6.7 ppm corresponding to analyte proton of alectinib and ethyl 4-(d

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Silwood, C. J. L., E. Lynch, A. W. D. Claxson, and M. C. Grootveld. "1H and 13C NMR Spectroscopic Analysis of Human Saliva." Journal of Dental Research 81, no. 6 (2002): 422–27. http://dx.doi.org/10.1177/154405910208100613.

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We have explored the ability of high-resolution NMR techniques to (1) index salivary biomolecules and (2) provide valuable data regarding intra- and inter-subject variability in the concentrations of a series of components readily determinable by this technique (organic acids and malodorous amines). Experiments were conducted on ‘whole’ saliva samples collected from 20 patients, either randomly during their daily activities, or, for investigations involving the quantification of salivary biomolecules, immediately after they woke in the morning throughout a three-day period. These NMR technique

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Lefort, Gaëlle, Laurence Liaubet, Cécile Canlet, et al. "ASICS: an R package for a whole analysis workflow of 1D 1H NMR spectra." Bioinformatics 35, no. 21 (2019): 4356–63. http://dx.doi.org/10.1093/bioinformatics/btz248.

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Abstract Motivation In metabolomics, the detection of new biomarkers from Nuclear Magnetic Resonance (NMR) spectra is a promising approach. However, this analysis remains difficult due to the lack of a whole workflow that handles spectra pre-processing, automatic identification and quantification of metabolites and statistical analyses, in a reproducible way. Results We present ASICS, an R package that contains a complete workflow to analyse spectra from NMR experiments. It contains an automatic approach to identify and quantify metabolites in a complex mixture spectrum and uses the results of

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Monakhova, Yulia B., Gabriele Randel, and Bernd W. K. Diehl. "Automated Control of the Organic and Inorganic Composition of Aloe vera Extracts Using 1H NMR Spectroscopy." Journal of AOAC INTERNATIONAL 99, no. 5 (2016): 1213–18. http://dx.doi.org/10.5740/jaoacint.16-0020.

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Abstract Recent classification of Aloe vera whole-leaf extract by the International Agency for Research and Cancer as a possible carcinogen to humans as well as the continuous adulteration of A. vera's authentic material have generated renewed interest in controlling A. vera. The existing NMR spectroscopic method for the analysis of A. vera, which is based on a routine developed at Spectral Service, was extended. Apart from aloverose, glucose, malic acid, lactic acid, citric acid, whole-leaf material (WLM), acetic acid, fumaric acid, sodium benzoate, and potassium sorbate, the quantification o

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ANDO, Itiro, Kazuhisa TAKEUCHI, Shiro OGUMA, et al. "1H NMR Spectroscopic Quantification of Plasma Metabolites in Dialysate during Hemodialysis." Magnetic Resonance in Medical Sciences 12, no. 2 (2013): 129–35. http://dx.doi.org/10.2463/mrms.2012-0076.

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Ohtsuki, Takashi, Kyoko Sato, Yutaka Abe, Naoki Sugimoto, and Hiroshi Akiyama. "Quantification of acesulfame potassium in processed foods by quantitative 1H NMR." Talanta 131 (January 2015): 712–18. http://dx.doi.org/10.1016/j.talanta.2014.08.002.

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Rosselgong, Julien, and Steven P. Armes. "Quantification of Intramolecular Cyclization in Branched Copolymers by 1H NMR Spectroscopy." Macromolecules 45, no. 6 (2012): 2731–37. http://dx.doi.org/10.1021/ma3002609.

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Ohmenhaeuser, Marc, Yulia B. Monakhova, Thomas Kuballa, and Dirk W. Lachenmeier. "Qualitative and Quantitative Control of Honeys Using NMR Spectroscopy and Chemometrics." ISRN Analytical Chemistry 2013 (May 12, 2013): 1–9. http://dx.doi.org/10.1155/2013/825318.

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400 MHz nuclear magnetic resonance (NMR) spectroscopy and multivariate data analysis techniques were used in the context of food surveillance to measure 328 honey samples with 1H and 13C NMR. Using principal component analysis (PCA), clusters of honeys from the same botanical origin were observed. The chemical shifts of the principal monosaccharides (glucose and fructose) were found to be mostly responsible for this differentiation. Furthermore, soft independent modeling of class analogy (SIMCA) and partial least squares discriminant analysis (PLS-DA) could be used to automatically classify sp

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Ciampa, Alessandra, Luca Laghi, and Gianfranco Picone. "Validation of a 1H-NMR Spectroscopy Quantitative Method to Quantify Trimethylamine Content and K-Index Value in Different Species of Fish." Journal of Food Quality 2022 (August 31, 2022): 1–9. http://dx.doi.org/10.1155/2022/3612095.

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The chemical analysis that is frequently employed for the evaluation of the freshness of fish includes (i) the quantification of trimethylamine (TMA) and (ii) the estimation of the K-Index, based on the ratio between the concentrations of adenosine triphosphate (ATP) and its breakdown products. TMA is quantified using a colorimetric reference method (AOAC), while the K-Index is usually determined by HPLC. The present work proposes a method for the above freshness biomarkers based on HR 1H-NMR as an alternative method able to assess both indexes simultaneously on aqueous fish extracts. To valid

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Bizzarri, Daniele, Marcel J. T. Reinders, Marian Beekman, P. Eline Slagboom, and Erik B. van den Akker. "Technical Report: A Comprehensive Comparison between Different Quantification Versions of Nightingale Health’s 1H-NMR Metabolomics Platform." Metabolites 13, no. 12 (2023): 1181. http://dx.doi.org/10.3390/metabo13121181.

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1H-NMR metabolomics data is increasingly used to track health and disease. Nightingale Health, a major supplier of 1H-NMR metabolomics, has recently updated the quantification strategy to further align with clinical standards. Such updates, however, might influence backward replicability, particularly affecting studies with repeated measures. Using data from BBMRI-NL consortium (~28,000 samples from 28 cohorts), we compared Nightingale data, originally released in 2014 and 2016, with a re-quantified version released in 2020, of which both versions were based on the same NMR spectra. Apart from

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Di Pietro, Maria Enrica, Alberto Mannu, and Andrea Mele. "NMR Determination of Free Fatty Acids in Vegetable Oils." Processes 8, no. 4 (2020): 410. http://dx.doi.org/10.3390/pr8040410.

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The identification and quantification of free fatty acids (FFA) in edible and non-edible vegetable oils, including waste cooking oils, is a crucial index to assess their quality and drives their use in different application fields. NMR spectroscopy represents an alternative tool to conventional methods for the determination of FFA content, providing us with interesting advantages. Here the approaches reported in the literature based on 1H, 13C and 31P NMR are illustrated and compared, highlighting the pros and cons of the suggested strategies.

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Barnett, Brian R., Fariba Fathi, Paulo Falco Cobra, et al. "Metabolic Changes in Synaptosomes in an Animal Model of Schizophrenia Revealed by 1H and 1H,13C NMR Spectroscopy." Metabolites 10, no. 2 (2020): 79. http://dx.doi.org/10.3390/metabo10020079.

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Synaptosomes are isolated nerve terminals that contain synaptic components, including neurotransmitters, metabolites, adhesion/fusion proteins, and nerve terminal receptors. The essential role of synaptosomes in neurotransmission has stimulated keen interest in understanding both their proteomic and metabolic composition. Mass spectrometric (MS) quantification of synaptosomes has illuminated their proteomic composition, but the determination of the metabolic composition by MS has been met with limited success. In this study, we report a proof-of-concept application of one- and two-dimensional

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Chen, Yi-Ting, Wei-Ting Hung, Shwu-Huey Wang, Jim-Min Fang, and Wei-Bin Yang. "Quantitative analysis of sugar ingredients in beverages and food crops by an effective method combining naphthimidazole derivatization and 1H-NMR spectrometry." Functional Foods in Health and Disease 7, no. 7 (2017): 494. http://dx.doi.org/10.31989/ffhd.v7i7.348.

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Background: Though carbohydrates are needed for health, excessive uptake of sugar may induce obesity, decayed teeth, and chronic diseases. The Taiwan Food and Drug Administration has recently proposed to regulate common sugars, a list that includes glucose, galactose, fructose, lactose, maltose, and sucrose in beverages and dietary foods. Accordingly, rapid and effective methods are needed for the quantitative analysis of sugar ingredients in beverages and foods.Objective: To establish a convenient method of quantifying sugar ingredients in beverages and foods by using one-dimensional 1H-NMR s

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Burkhardtsmaier, Pia, Kristina Pavlovskaja, Dennis Maier, Stephanie Schäfer, Ulrike Salat, and Magnus S. Schmidt. "Quantitative Monitoring of the Fermentation Process of a Barley Malt Mash by Benchtop 1H NMR Spectroscopy." Food Analytical Methods 14, no. 7 (2021): 1425–31. http://dx.doi.org/10.1007/s12161-021-01991-9.

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AbstractIn order to investigate benchtop NMR spectroscopy as a monitoring tool for fermentation processes, we used a barley malt mash and took various samples over time and analysed them by NMR spectroscopy with 3-(trimethylsilyl)-2,2,3,3-tetradeuteropropionic acid sodium salt (TSP-d4) as an internal standard for the quantification of ethanol and validated the results by two different enzymatic standard test kits for ethanol analysis. We could show that the results between NMR spectroscopy and test kits were consistent with NMR having a much lower standard deviation. Finally, we discussed the

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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 (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 n

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DUȚĂ, Denisa Eglantina, Alina CULEȚU, Mioara NEGOIȚĂ, and Valentin Ionescu. "Quantification of Anethole in Fennel and Anise Essential Oils using Gas Chromatography and 1H-NMR-Spectroscopy." Bulletin of University of Agricultural Sciences and Veterinary Medicine Cluj-Napoca. Food Science and Technology 76, no. 2 (2019): 105. http://dx.doi.org/10.15835/buasvmcn-fst:2019.0020.

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Nine essential oils from fennel (seeds and herbs) and anise (seeds) from different origins were analysed for density, refractive index and for a complete composition through GC-MS and 1H-NMR-spectroscopy. Anethole was the main compound identified in fennel and anise essential oils. Anethole content varied between 30 – 90% in fennel oils and between 80 – 99% in anise oils; anethole is often used as flavouring substance in foods with a good antimicrobial activity also. A positive correlation was found between anethole content determined by GC-MS and 1H-NMR (r = 0.8567 for fennel oils and r = 0.6

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Vasil’ev, Vasilii, Anzhelika Sheremeta, Vasilii Ivlev, et al. "Quantitative 1H NMR Spectroscopy Method for Determination of Anthraquinone Derivatives in Extracts from Rubia tinctorum L. Roots and Rhizomes." Scientia Pharmaceutica 92, no. 2 (2024): 24. http://dx.doi.org/10.3390/scipharm92020024.

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The roots and rhizomes of Rubia tinctorum L. have been widely used both for industrial and medicinal purposes for centuries. The primary biologically active substances from Rubia tinctorum L. roots and rhizomes are anthraquinone derivatives such as ruberythric acid and lucidin-3-primeveroside. Their identification and quantification are carried out by various analytical methods, requiring a complicated sample preparation as well as special reagents and reference samples. However, NMR spectroscopy has no limitations of this kind. In this work, we have developed and validated a new express and s

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Teipel, Jan C., Thomas Hausler, Katharina Sommerfeld, et al. "Application of 1H Nuclear Magnetic Resonance Spectroscopy as Spirit Drinks Screener for Quality and Authenticity Control." Foods 9, no. 10 (2020): 1355. http://dx.doi.org/10.3390/foods9101355.

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Due to legal regulations, the rise of globalised (online) commerce and the need for public health protection, the analysis of spirit drinks (alcoholic beverages >15% vol) is a task with growing importance for governmental and commercial laboratories. In this article a newly developed method using nuclear magnetic resonance (NMR) spectroscopy for the simultaneous determination of 15 substances relevant to assessing the quality and authenticity of spirit drinks is described. The new method starts with a simple and rapid sample preparation and does not need an internal standard. For each sampl

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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 (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-

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Sharma, Neha, Mahendra K. Verma, Devinder K. Gupta, Naresh K. Satti, and Ravi K. Khajuria. "Isolation and quantification of pinitol in Argyrolobium roseum plant, by 1H-NMR." Journal of Saudi Chemical Society 20, no. 1 (2016): 81–87. http://dx.doi.org/10.1016/j.jscs.2014.07.002.

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