Systematic Evaluation of Non-Uniform Sampling Parameters in the Targeted Analysis of Urine Metabolites by (1)H,(1)H 2D NMR Spectroscopy.
Systematic Evaluation of Non-Uniform Sampling Parameters in the Targeted Analysis of Urine Metabolites by (1)H,(1)H 2D NMR Spectroscopy.
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DOI：
10.1038/s41598-018-22541-0
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发表时间：
2018-03-09
影响因子：
4.6
通讯作者：
Gronwald W
中科院分区：
文献类型：
--
作者：
Schlippenbach TV;Oefner PJ;Gronwald W
非均匀采样（NUS）允许加速多维NMR谱的采集。本文的目的是系统评价各种定量NUS参数对尿代谢物2D NMR测量的准确度和精密度的影响。加标不同浓度的尿液等分试样（15.6-500.0 µM）的色氨酸、酪氨酸、谷氨酰胺、谷氨酸、乳酸和苏氨酸（只能通过2D NMR完全解析），用于评估采样方案、重建算法、遗漏数据点的数量和种子值对NUS在1H、1H-TOCSY和1H中定量性能的影响，1H-COSY 45 NMR光谱。正弦泊松间隙采样和压缩传感方法，采用迭代重新加权最小二乘法进行光谱重建，允许减少50%的测量时间，同时保持足够的定量准确度和精度的两种类型的home 2D NMR光谱。结合仪器设计的其他进展，如最先进的低温探针，在大型生物医学队列研究中使用2D NMR光谱似乎是可行的。
Non-uniform sampling (NUS) allows the accelerated acquisition of multidimensional NMR spectra. The aim of this contribution was the systematic evaluation of the impact of various quantitative NUS parameters on the accuracy and precision of 2D NMR measurements of urinary metabolites. Urine aliquots spiked with varying concentrations (15.6–500.0 µM) of tryptophan, tyrosine, glutamine, glutamic acid, lactic acid, and threonine, which can only be resolved fully by 2D NMR, were used to assess the influence of the sampling scheme, reconstruction algorithm, amount of omitted data points, and seed value on the quantitative performance of NUS in 1H,1H-TOCSY and 1H,1H-COSY45 NMR spectroscopy. Sinusoidal Poisson-gap sampling and a compressed sensing approach employing the iterative re-weighted least squares method for spectral reconstruction allowed a 50% reduction in measurement time while maintaining sufficient quantitative accuracy and precision for both types of homonuclear 2D NMR spectroscopy. Together with other advances in instrument design, such as state-of-the-art cryogenic probes, use of 2D NMR spectroscopy in large biomedical cohort studies seems feasible.
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影响因子：
8.6
作者：
Maciejewski MW;Mobli M;Schuyler AD;Stern AS;Hoch JC
通讯作者：
Hoch JC
影响因子：
7.4
作者：
Le Guennec, Adrien;Giraudeau, Patrick;Caldarelli, Stefano
通讯作者：
Caldarelli, Stefano
影响因子：
2.2
作者：
Hyberts, Sven G.;Arthanari, Haribabu;Wagner, Gerhard
通讯作者：
Wagner, Gerhard
影响因子：
16.6
作者：
Kazimierczuk, Krzysztof;Orekhov, Vladislav Yu.
通讯作者：
Orekhov, Vladislav Yu.
DOI：
10.1146/annurev.anchem.1.031207.113026
发表时间：
2008-01-01
影响因子：
8
作者：
Lindon, John C.;Nicholson, Jeremy K.
通讯作者：
Nicholson, Jeremy K.