NMR Spectroscopic Approach Reveals Metabolic Diversity of Human Blood Plasma Associated with Protein–Drug Interaction

Du, Y. Y.; Lan, Wenxian; Ji, Zhusheng; Zhang, Xu; Jiang, Bin; Zhou, Xin; Li, Conggang; Liu, Maili

doi:10.1021/ac401738z

Cited by 8 publications

(6 citation statements)

References 42 publications

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“…Pulse sequences of this type have the advantage that they do not cause sample heating, attenuate protein signals, cause metabolite protein-mediated saturations or suppress signals from exchangeable protons, all of which are common problems with otherwise robust saturation-based approaches. These pulse sequences are very popular and have been used in fields such as food analysis, 4 metabo(l/n)omics, 5,6 drug discovery, 7 and environmental studies. 8 Within this class, sequences that use the excitation sculpting principle 9 are particularly efficient.…”

Section: 1mentioning

confidence: 99%

Robust NMR water signal suppression for demanding analytical applications

Aguilar

Kenwright

2016

Analyst

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Publisher's copyright statement:Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. We describe the design and application of robust, general-purpose water signal suppression pulse sequences well suited to chemometric work. Such pulse sequences need to deal well with pulse mis-calibrations, radiation damping, chemical exchange, and the presence of sample inhomogeneities, as well as with significant variations in sample characteristics such as pH, ionic strength, relaxation characteristics and molecular weight. Of course, such pulse sequences should produce undistorted lineshapes and baselines and work well both under automation and in the hands of non-experts. As an example, one such pulse sequences, Robust-5, will be presented. This new pulse sequence meets those criteria and is able to reduce a 50 M proteo water signal down to a 0.9 mM level, without fine tuning, and under automation, and it is therefore well suited to the most demanding of analytical applications.

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Section: 1mentioning

confidence: 99%

Robust NMR water signal suppression for demanding analytical applications

Aguilar

Kenwright

2016

Analyst

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“…Additionally, to further evaluate the model's performance, two sets of samples were selected for testing, and the corresponding research was published [41] [42]. The The first set of samples consisted of 60 pairs of human plasma samples that were randomly selected from previous datasets and reprocessed for NMR spectroscopy [41].…”

Section: Methodsmentioning

confidence: 99%

“…We demonstrated the potential of SENNet in processing plasma samples, which are complex biological systems containing a wide range of small and macro molecules [41]. To achieve this, we utilized the SENNet model to process noesypr1d spectra and extract signals from small and macro molecules.…”

Section: Performance Of Sennet In Plasma Samplesmentioning

confidence: 99%

An Efficient Approach for Obtaining Small and Macro-molecular 1H NMR Spectra Based on Neural Network

xiao,

Wang,

Chai

et al. 2024

Preprint

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Metabolomics plays a vital role in comprehending cellular and organismal metabolic processes. In NMR-based metabolomics studies, specific NMR pulse sequences such as the standard 1D nuclear Overhauser effect spectroscopy (NOESY), 1D Carr-Purcell-Meiboom-Gill (CPMG), and 1D diffusion-edited sequences are commonly utilized to detect distinctive NMR characteristics of small molecule and macromolecule metabolites in plasma or serum samples. However, conducting NMR experiments on multiple samples in metabolomics can be time-consuming. This study introduces the Spectrum-Edited Neural Network (SENNet) for efficient and accurate separation of spectral signals from both macromolecules and small molecules in 1H NMR spectra. The proposed model provides an end-to-end mapping of the entire metabolome NMR spectrum to the macromolecular and small molecule NMR spectra. To validate and optimize the model's hyperparameters, we employed a total of 113 serum samples. Furthermore, the SENNet method was applied to post-process 1D NOESY-presat spectra obtained from 120 plasma samples and 463 serum samples, which were then compared with the corresponding 1D CPMG spectra and 1D diffusion-edited spectra. Our results demonstrate the effective extraction of small molecule signals using the proposed method, as confirmed by comparison with experimental spectra. Principal component analysis (PCA) performed on the macromolecule and small molecule signals reveals comparable statistical information to analyses conducted using experimental data, indicating the efficiency of the SENNet method for signal extraction. This high-throughput NMR post-processing method holds substantial potential for metabolomics research. Additionally, the SENNet method serves as a valuable reference for separating signals from both macro and small molecules in NMR samples.

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“…The following three experiments were performed on each sample: (a) standard one-dimensional NMR spectroscopy was obtained by pre-saturated pressurized water peak NOESYPR1D (Du et al, 2013) with the pulse delay time (t 1 ) of 3 μs and the mixing time (t m ) of 100 ms. Presaturated water pressure was performed during tm and relaxation (Wishart, 2008) with total spin-spin echo time (2nτ) of 200 ms. Pre-saturated water pressure was performed during the relaxation delay period. (c)…”

Section: H Nmr Spectroscopic Measurementmentioning

confidence: 99%

“…The following three experiments were performed on each sample: (a) standard one-dimensional NMR spectroscopy was obtained by pre-saturated pressurized water peak NOESYPR1D (RD-90°-t 1 -90°-t m -90°-ACQ) pulse sequence (Du et al, 2013) with The diffusion experiments were the bipolar pulse pair longitudinal (Wu, Chen, & Johnson, 1995) in the Bruker pulse sequence library with 15.8 G/ cm sine-shaped gradient strength G, 2.5 ms maintain time, 400 μs delay time (τ), 100 ms diffusion time (∆) and 5 ms delay time (T e ).…”

Section: H Nmr Spectroscopic Measurementmentioning

confidence: 99%

Effects of oral monosodium glutamate administration on serum metabolomics of suckling piglets

Wang

Zhang

et al. 2019

Animal Physiology Nutrition

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This study was conducted to determine the effects of oral administration with glutamate on metabolism of suckling piglets based on 1H‐Nuclear magnetic resonance (1H NMR) spectroscopy through the level of metabolism. Forty‐eight healthy [(Yorkshire × Landrace) × Duroc] piglets born on the same day with a similar birth bodyweight (1.55 ± 0.20 kg) were obtained from six sows (8 piglets per sow). The piglets from each sow were randomly assigned into four treatments (2 piglets per treatment). The piglets were given 0.09 g/kg body weight (BW) of sodium chloride (CN group), 0.03 g/kg BW monosodium glutamate (LMG group), 0.25 g/kg BW monosodium glutamate (MMG group) and 0.50 g/kg BW monosodium glutamate (HMG group) twice a day respectively. An 1H NMR‐based metabolomics’ study found that the addition of monosodium glutamate (MSG) significantly reduced serum citrate content in 7‐day‐old piglets, while HMG significantly increased serum trimethylamine content and significantly reduced unsaturated fat content in 7‐day‐old piglets (p < .05). The content of glutamine, trimethylamine, albumin, choline and urea nitrogen was significantly increased and the creatinine content decreased significantly in the 21‐day‐old HMG (p < .05). Analysis of serum hormones revealed that glucagon‐like peptide‐1 (GLP‐1) content in the 21‐day‐old HMG was highest (p < .05). The cholecystokinin (CCK) content in the HMG of 7‐day‐old piglets was lower than that in the LMG (p < .05), and the CCK content in the serum of the 21‐day‐old MMG was highest (p < .05). The serum leptin levels in the 21‐day‐old HMG were the lowest (p < .05). The serum insulin content in the 7‐day‐old MMG was highest (p < .05). This study suggests that MSG plays an important role in the metabolism of sugar, fat and protein (amino acids). These results provide a theoretical basis for designing piglet feed formulations.

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NMR Spectroscopic Approach Reveals Metabolic Diversity of Human Blood Plasma Associated with Protein–Drug Interaction

Cited by 8 publications

References 42 publications

Robust NMR water signal suppression for demanding analytical applications

Robust NMR water signal suppression for demanding analytical applications

An Efficient Approach for Obtaining Small and Macro-molecular 1H NMR Spectra Based on Neural Network

Effects of oral monosodium glutamate administration on serum metabolomics of suckling piglets

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