Yuan Bin, Ding Yiming, Kamal Ghulam M, Shao Limin, Zhou Zhiming, Jiang Bin, Sun Peng, Zhang Xu, Liu Maili
Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China; University of Chinese Academy of Sciences, Beijing 100049, China.
Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China.
J Magn Reson. 2017 May;278:1-7. doi: 10.1016/j.jmr.2017.03.004. Epub 2017 Mar 7.
2D diffusion-ordered NMR spectroscopy (DOSY) has been widely recognized as a powerful tool for analyzing mixtures and probing inter-molecular interactions in situ. But it is difficult to differentiate molecules with similar diffusion coefficients in presence of overlapped spectra. Its performance is susceptible to the number of chemical components, and usually gets worse when the number of components increases. Here, to alleviate the problem, numerical simultaneous inversion of Laplace transform (SILT) of many related variables is proposed for reconstructing DOSY spectrum (SILT-DOSY). The advantage of the proposed method in comparison to other methods is that it is capable of estimating the number of analytes more accurately and deriving corresponding component spectra, which in turn leads to the more reliable identification of the components.
二维扩散排序核磁共振波谱法（DOSY）已被广泛认为是分析混合物和原位探测分子间相互作用的有力工具。但在光谱重叠的情况下，很难区分具有相似扩散系数的分子。其性能易受化学成分数量的影响，通常在成分数量增加时会变差。在此，为缓解该问题，提出了对许多相关变量进行拉普拉斯变换的数值同时反演（SILT）以重建DOSY谱（SILT-DOSY）。与其他方法相比，该方法的优势在于能够更准确地估计分析物的数量并推导相应的组分光谱，进而实现对组分更可靠的识别。
