Environmental Nuclear Magnetic Resonance Spectroscopy: An Overview and a Primer

Simpson, André J.; Simpson, Myrna J.; Soong, Ronald

doi:10.1021/acs.analchem.7b03241

Cited by 56 publications

(32 citation statements)

References 146 publications

(277 reference statements)

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“…One is the low resolution obtained from 1D in-vivo NMR spectra, caused by magnetic susceptibility distortions (in simple terms the organisms body distorts the NMR magnetic field). This broadens the NMR signals causing signal overlap, and therefore, masking information from individual metabolites [ 94 ]. The simplest approach to overcome the spectral crowding is to disperse the NMR signal of interest into multiple dimensions.…”

Section: Types Of Nmrmentioning

confidence: 99%

“…NMR is a tool that can be used with varying amounts of sample (even down to sub-nL eggs) [ 80 , 81 , 82 ], is a non-destructive technique, and is highly reproducible across samples and labs [ 83 , 84 , 85 , 86 ]. NMR is also fully quantitative and when applied appropriately, each nuclei gives the same response in the spectrum leading to accurate quantitation of unknowns without the need for internal standards [ 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 ]. This makes the technique attractive for many metabolomics studies.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

In-Vivo NMR Spectroscopy: A Powerful and Complimentary Tool for Understanding Environmental Toxicity

et al. 2018

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Part review, part perspective, this article examines the applications and potential of in-vivo Nuclear Magnetic Resonance (NMR) for understanding environmental toxicity. In-vivo NMR can be applied in high field NMR spectrometers using either magic angle spinning based approaches, or flow systems. Solution-state NMR in combination with a flow system provides a low stress approach to monitor dissolved metabolites, while magic angle spinning NMR allows the detection of all components (solutions, gels and solids), albeit with additional stress caused by the rapid sample spinning. With in-vivo NMR it is possible to use the same organisms for control and exposure studies (controls are the same organisms prior to exposure inside the NMR). As such individual variability can be reduced while continual data collection over time provides the temporal resolution required to discern complex interconnected response pathways. When multidimensional NMR is combined with isotopic labelling, a wide range of metabolites can be identified in-vivo providing a unique window into the living metabolome that is highly complementary to more traditional metabolomics studies employing extracts, tissues, or biofluids.

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Section: Types Of Nmrmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

In-Vivo NMR Spectroscopy: A Powerful and Complimentary Tool for Understanding Environmental Toxicity

et al. 2018

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“…However, in the metabolomics analysis of food mixtures, a large amount of conventional 1 H-NMR spectral datasets have been measured and processed with only water suppression. These datasets are suffering from the limitation that the high intensity signals from small molecular components in the 1 H-NMR spectra of complex mixtures mask the signals from soluble macromolecular components with baseline appearance due to the limitation of their solubility and concentration as well as their rapid relaxation mechanism and signal broadening [8].…”

Section: Introductionmentioning

confidence: 99%

Large-Scale Evaluation of Major Soluble Macromolecular Components of Fish Muscle from a Conventional 1H-NMR Spectral Database

et al. 2020

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Conventional proton nuclear magnetic resonance ( 1 H-NMR) has been widely used for identification and quantification of small molecular components in food. However, identification of major soluble macromolecular components from conventional 1 H-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 matrix decomposition in a small-scale training dataset. This strategy is aimed to extract signal profiles of soluble macromolecular components from conventional 1 H-NMR spectral data in a large-scale dataset without the requirement of re-measurement. We applied this method to the conventional 1 H-NMR spectra of water-soluble fish muscle extracts and investigated the distribution characteristics of fish diversity and muscle soluble macromolecular components, such as lipids and collagens. We identified a cluster of fish species with low content of lipids and high content of collagens in muscle, which showed great potential for the development of functional foods. Because this mechanical data processing method requires additional measurement of only a small-scale training dataset without special sample pretreatment, it should be immediately applicable to extract macromolecular signals from accumulated conventional 1 H-NMR databases of other complex gelatinous mixtures in foods.

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“…The ecosystem is a dynamic structure where physical, chemical and biological processes interact, understanding these components is necessary to adequately address the effects of climate change, urbanization, industrial and agricultural activities that are affecting the system [18]. NMR spectroscopy has become a versatile tool in the study of chemical structures and interactions in the soil, water and air.…”

Section: Introductionmentioning

confidence: 99%

“…NMR spectroscopy has become a versatile tool in the study of chemical structures and interactions in the soil, water and air. Solid-state NMR is a useful tool in the analysis of soil, especially chemical composition, moisture and organic matter contents [19], and in the determination of soil microbial products and constituents [18]. NMR has been a tool in the study of soil humification processes, aggregate structure, stability, fertility and in the prediction of the response of soil carbon pool to land-use change, agriculture and climate change [20,21].…”

Section: Introductionmentioning

confidence: 99%

1H-NMR Determination of Organic Compounds in Municipal Wastewaters and the Receiving Surface Waters in Eastern Cape Province of South Africa

et al. 2020

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Surface water is the recipient of pollutants from various sources, including improperly treated wastewater. Comprehensive knowledge of the composition of water is necessary to make it reusable in water-scarce environments. In this work, proton nuclear magnetic resonance (1H-NMR) was combined with multivariate analysis to study the metabolites in four rivers and four wastewater treatment plants releasing treated effluents into the rivers. 1H-NMR chemical shifts of the extracts in CDCl were acquired with Bruker 400. Chemical shifts of 1H-NMR in chlorinated alkanes, amino compounds and fluorinated hydrocarbons were common to samples of wastewater and lower reaches or the rivers. 1H-NMR chemical shifts of carbonyl compounds and alkyl phosphates were restricted to wastewater samples. Chemical shifts of phenolic compounds were associated with treated effluent samples. This study showed that the sources of these metabolites in the rivers were not only from improperly treated effluents but also from runoffs. Multivariate analyses showed that some of the freshwater samples were not of better quality than wastewater and treated effluents. Observations show the need for constant monitoring of rivers and effluent for the safety of the aquatic environment.

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Environmental Nuclear Magnetic Resonance Spectroscopy: An Overview and a Primer

Cited by 56 publications

References 146 publications

In-Vivo NMR Spectroscopy: A Powerful and Complimentary Tool for Understanding Environmental Toxicity

In-Vivo NMR Spectroscopy: A Powerful and Complimentary Tool for Understanding Environmental Toxicity

Large-Scale Evaluation of Major Soluble Macromolecular Components of Fish Muscle from a Conventional 1H-NMR Spectral Database

1H-NMR Determination of Organic Compounds in Municipal Wastewaters and the Receiving Surface Waters in Eastern Cape Province of South Africa

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