Nilsson Mathias, Morris Gareth A
School of Chemistry, University of Manchester, UK.
Anal Chem. 2008 May 15;80(10):3777-82. doi: 10.1021/ac7025833. Epub 2008 Apr 12.
Diffusion-based NMR techniques (e.g., diffusion-ordered spectroscopy, DOSY), which can be used to distinguish between the signals of different components of a mixture, are steadily gaining in popularity. When processing data from a DOSY experiment it is often desirable to reconstruct the spectra of individual components; here, multivariate methods that take advantage of the covariance between the resonances of a given component can often be advantageous. This paper presents a minor variation on the established CORE method, speedy component resolution (SCORE), that gives a major improvement in performance. In common with CORE it can use any experimental sampling scheme and is adaptable to different experimental decay shapes, but unlike CORE it is very fast and relatively insensitive to starting guesses. The method is demonstrated on a mixture of quinine, geraniol, and camphene in deuteriated methanol, where all four component spectra can be extracted in less than 15 s.
基于扩散的核磁共振技术（例如，扩散排序光谱法，DOSY）可用于区分混合物中不同成分的信号，正逐渐受到广泛关注。在处理来自DOSY实验的数据时，通常希望重建各个成分的光谱；在此，利用给定成分共振之间协方差的多变量方法通常会很有优势。本文介绍了对已有的CORE方法的一种微小变体，即快速成分解析法（SCORE），它在性能上有了显著提升。与CORE一样，它可以使用任何实验采样方案，并且适用于不同的实验衰减形状，但与CORE不同的是，它速度非常快，并且对初始猜测相对不敏感。该方法在氘代甲醇中的奎宁、香叶醇和莰烯混合物上得到了验证，在不到15秒的时间内就可以提取出所有四种成分的光谱。
