University of Canterbury, Private Bag 4800, Cristchurch 8140, New Zealand.
University of Canterbury, Private Bag 4800, Cristchurch 8140, New Zealand.
J Magn Reson. 2019 Jan;298:35-47. doi: 10.1016/j.jmr.2018.11.010. Epub 2018 Nov 27.
Recently developed benchtop instruments have the potential of bringing the benefits of NMR spectroscopy to the wide variety of industrial applications. Unfortunately, their low spectral resolution poses significant challenges for traditional quantification approach. Here we present a novel model-based method designed to overcome these challenges. By defining our models in terms of quantum mechanical properties of the underlying spin system, we make our approach invariant to the spectrometer field strength and especially suitable for analyzing benchtop data. Our experimental results on prepared samples and natural fruit juices confirm the applicability of our method for quantitative analysis of medium-field H NMR spectra. The developed method succeeds in accurately separating the spectra of glucose anomers and even monitoring their interconversion in non-deuterated water. Furthermore, the compositions of unbuffered natural fruit juices estimated using data from 43 MHz to 400 MHz spectrometers are in good agreement with each other and with the reference values from nutrition databases.
最近开发的台式仪器有可能将 NMR 光谱学的优势应用于各种工业应用。不幸的是，它们的低光谱分辨率给传统的定量方法带来了重大挑战。在这里，我们提出了一种新的基于模型的方法来克服这些挑战。通过根据潜在自旋系统的量子力学特性来定义我们的模型，我们使我们的方法不受光谱仪场强的影响，特别适合分析台式数据。我们在制备样品和天然果汁上的实验结果证实了我们的方法在中场 H NMR 光谱定量分析中的适用性。所开发的方法成功地准确分离了葡萄糖差向异构体的光谱，甚至可以监测它们在非氘化水中的相互转化。此外，使用来自 43 MHz 至 400 MHz 光谱仪的数据估算的未缓冲天然果汁的成分彼此之间以及与营养数据库中的参考值非常吻合。
