NMR Spectroscopy for Metabolomics Research

Emwas, Abdul‐Hamid; Roy, Raja; McKay, Roy T.; Tenori, Leonardo; Saccenti, Edoardo; Gowda, G. A. Nagana; Raftery, Daniel; Alahmari, Fatimah; Jaremko, Łukasz; Jaremko, Mariusz; Wishart, David S.

doi:10.3390/metabo9070123

Cited by 669 publications

(576 citation statements)

References 285 publications

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“…In the past 15 years, two analytical platforms have predominantly emerged for performing metabolomics studies i.e., mass spectrometry (MS) and nuclear magnetic resonance (NMR). However, analytical techniques have their own advantages and disadvantages, and no single analytical platform has the ability to capture the entire metabolome [17][18][19][20][21]. Notably, the use of combined analytical techniques complement each other and broaden the level of metabolites coverage and sample types in the metabolomics experiments [19,[22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Emerging Insights into the Metabolic Alterations in Aging Using Metabolomics

Srivastava

2019

Metabolites

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Metabolomics is the latest 'omics' technology and systems biology science that allows for comprehensive profiling of small-molecule metabolites in biological systems at a specific time and condition. Metabolites are cellular intermediate products of metabolic reactions, which reflect the ultimate response to genomic, transcriptomic, proteomic, or environmental changes in a biological system. Aging is a complex biological process that is characterized by a gradual and progressive decline in molecular, cellular, tissue, organ, and organismal functions, and it is influenced by a combination of genetic, environmental, diet, and lifestyle factors. The precise biological mechanisms of aging remain unknown. Metabolomics has emerged as a powerful tool to characterize the organism phenotypes, identify altered metabolites, pathways, novel biomarkers in aging and disease, and offers wide clinical applications. Here, I will provide a comprehensive overview of our current knowledge on metabolomics led studies in aging with particular emphasis on studies leading to biomarker discovery. Based on the data obtained from model organisms and humans, it is evident that metabolites associated with amino acids, lipids, carbohydrate, and redox metabolism may serve as biomarkers of aging and/or longevity. Current challenges and key questions that should be addressed in the future to advance our understanding of the biological mechanisms of aging are discussed.

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Section: Introductionmentioning

confidence: 99%

Emerging Insights into the Metabolic Alterations in Aging Using Metabolomics

Srivastava

2019

Metabolites

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“…There are many advantages to the practical use of NMR spectroscopy such as high reproducibility, non‐selective analysis (NMR is particularly suitable to detecting and characterizing compounds that are less tractable to LC‐MS analysis such as sugars, organic acids, alcohols, polyols, and other highly polar compounds), fast measurement, minimal sample preparation, multiple analyzes can be performed on the sample prepared for NMR, the sample can be recovered, NMR analyzes are quantitative since they are directly proportional to the signal intensity and the amount of metabolite …”

Section: Resultsmentioning

confidence: 99%

“…In Table 1 performance liquid chromatography coupled to UV or fluorescent detection (HPLC/UPLC) and NMR spectroscopy. 15 Chemical content (flavonoid, phenolic acids, etc.) are determined by NMR based metabolomic analysis without any isolation of plant extracts.…”

Section: Gc-ms Analysis Of Astragalus Subsp Hexane Extractsmentioning

confidence: 99%

“…[16][17][18] There are many advantages to the practical use of NMR spectroscopy such as high reproducibility, non-selective analysis (NMR is particularly suitable to detecting and characterizing compounds that are less tractable to LC-MS analysis such as sugars, organic acids, alcohols, polyols, and other highly polar compounds), fast measurement, minimal sample preparation, multiple analyzes can be performed on the sample prepared for NMR, the sample can be recovered, NMR analyzes are quantitative since they are directly proportional to the signal intensity and the amount of metabolite. 15 As a result of GC-MS analysis of the hexane extracts of all plant parts of A. anthylloides, arachidic acid and behenic acid were determined as the main components (Figure 1, Table 1). When the 13 C-NMR of the extracts of A. anthylloides with hexane, CHCl 3 , and EtOAc were examined (Figure 2) Figure 3) are in agreement with the literature.…”

Section: Gc-ms Analysis Of Astragalus Subsp Hexane Extractsmentioning

confidence: 99%

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Metabolomics of endemic six Astragalus species by combined NMR and GC‐MS analysis

Yağlıoğlu

Temirturk

Ugur

et al. 2020

Phytochemical Analysis

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Introduction Astragalus anthylloides, A. dipsaceus, A. karamasicus, A. lycius, A. sigmoideus and A. xylobasis var. angustus are an endemic and generally grow in the Irano‐Turanian phytogeographic region of Turkey. Astragalus species contain saponins, polysaccharides, and phenolics, while the toxic compounds include imidazoline alkaloids, nitro toxins, and selenium derivatives. Objectives To apply a combined metabolomic fingerprinting approach by nuclear magnetic resonance (NMR) and gas chromatography‐mass spectrometry (GC‐MS) of endemic six Astragalus species extract. Methodology The whole plant collected in Turkey of six endemic Astragalus subsp. were dried and then extracted with hexane, chloroform, ethylacetate, n‐butanol and methanol solvents, respectively. The hexane extracts were analyzed by GC‐MS. Carbon‐13 (13C)‐NMR analyzes of all extracts were performed. In both analyses, a biomarker was obtained. Results The hexane extracts were determined as palmitic acid, arachidic acid, behenic acid, and linolenic acid as the main components. As a result of 13C‐NMR analyzes, in hexane, chloroform, and ethylacetate the extracts detected were palmitic acid, arachidic acid, behenic acid, and linolenic acid. d‐Pinitol was obtained using 13C‐NMR analyzes with n‐butanol and methanol extracts. Conclusion This study demonstrated that d‐pinitol is a biomarker for the endemic six Astragalus subsp.

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“…Moreover, NMR offers several approaches to studying molecular dynamics and to probing the interactions of inert molecules such as protein-protein, protein-DNA, and proteinligand. The main strength of NMR spectroscopy is its ability to discern or resolve individual resonance frequencies of a wide range of different nuclei (e.g., 1 H, 13 C, Figure 1. Frequency scale ranges and types of spectroscopies that correspond to them, respectively.…”

Section: Introductionmentioning

confidence: 99%

New Advances in Fast Methods of 2D NMR Experiments

Emwas¹,

Alghrably²,

Al-Harthi³

et al. 2020

Nuclear Magnetic Resonance

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Although nuclear magnetic resonance spectroscopy is a potent analytical tool for identification, quantification, and structural elucidation, it suffers from inherently low sensitivity limitations. This chapter focuses on recently reported methods that enable quick acquisition of NMR spectra, as well as new methods of faster, efficient, and informative two-dimensional (2D) NMR methods. Fast and efficient data acquisition has risen in response to an increasing need to investigate chemical and biological processes in real time. Several new techniques have been successfully introduced. One example of this is band-selective optimized-flip-angle shorttransient (SOFAST) NMR, which has opened the door to studying the kinetics of biological processes such as the phosphorylation of proteins. The fast recording of NMR spectra allows researchers to investigate time sensitive molecules that have limited stability under experimental conditions. The increasing awareness that molecular structures are dynamic, rather than static, has pushed some researchers to find alternatives to standard, time-consuming methods of 15 N relaxation observables acquisition.Keywords: NMR, 2D NMR, ultrafast data processing, SOFAST, relaxation 15 N, 29 Si, 30 Al, 31 P to 235 U). As the resonating frequency is unique for each type of nuclei, one can envision an NMR for each nucleus as a separate spectroscopy such as 1 H NMR spectroscopy, 13 C NMR spectroscopy, 235 U NMR spectroscopy (Figure 1), etc. More importantly, NMR has the ability to evaluate information about the environment of each atom and their neighbor's nuclei (both through space and through bond), allowing researchers to differentiate the unique magnetic environments of the same nuclei in different positions of a single molecule. Thus, NMR spectroscopy is extensively used for the identification and in the structural elucidation in a wide Nuclear Magnetic Resonance 2 range of applications in gas [2,3], liquid [4][5][6][7][8][9][10][11][12][13][14][15][16], and solid-state samples [17][18][19][20][21][22][23][24][25][26][27][28]. Nowadays, NMR spectroscopy is one of the most important analytical tools that has been used in several fields. These fields include structural biology [29][30][31][32][33][34][35][36][37][38], organic chemistry [39][40][41][42][43][44][45][46][47][48][49][50][51][52], polymer characterization [40,46,[53][54][55][56][57][58][59][60][61][62][63][64], inorganic chemistry [65][66][67][68][69][70][71][72][73][74][75], and physics [76][77][78][79][80][81][82][83].Despite its significant advantages, NMR suffers from some limitations, of which the relatively low sensitivity seems to be the most severe. An NMR sample can be treated as a collection of many nuclear spins of magnetically active nuclei that act as small bar magnets. These nuclear spins have two possible orientations with different energy levels that adapt when placed within the strong magnetic field. The number of nuclear spins occupying each energy level is determined by the Boltzmann distribution equation: N ...

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NMR Spectroscopy for Metabolomics Research

Cited by 669 publications

References 285 publications

Emerging Insights into the Metabolic Alterations in Aging Using Metabolomics

Emerging Insights into the Metabolic Alterations in Aging Using Metabolomics

Metabolomics of endemic six Astragalus species by combined NMR and GC‐MS analysis

New Advances in Fast Methods of 2D NMR Experiments

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