School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, UK.
Chem Commun (Camb). 2013 Nov 18;49(89):10510-2. doi: 10.1039/c3cc46228e.
Diffusion-ordered spectroscopy (DOSY) is one of the most powerful methods for intact mixture analysis by NMR. However, the separation of overlapped spectra by current DOSY methods typically requires a minimum of 30% difference in diffusion coefficient. Here we present a new algorithm (OUTSCORE) that can improve the situation by almost an order of magnitude, allowing the unmixing of severely overlapped species of similar size, by combining least squares fitting with cross-talk minimisation, maximising spectral difference.
扩散排序光谱学（DOSY）是通过 NMR 对完整混合物进行分析的最强大的方法之一。然而，当前的 DOSY 方法通常需要扩散系数至少有 30%的差异才能分离重叠的光谱。在这里，我们提出了一种新的算法（OUTSCORE），通过最小二乘拟合与串扰最小化相结合，最大限度地提高光谱差异，几乎可以将情况提高一个数量级，从而可以分离大小相似的严重重叠的物质，允许严重重叠的物质进行解混。
