Bodis Lorant, Ross Alfred, Bodis Jenö, Pretsch Ernö
Institute of Biogeochemistry and Pollutant Dynamics, ETH Zurich, Zurich, Switzerland.
Talanta. 2009 Oct 15;79(5):1379-86. doi: 10.1016/j.talanta.2009.06.017. Epub 2009 Jun 12.
A recently introduced similarity measure is extended here for comparing two-dimensional spectra. Its applicability is demonstrated with heteronuclear single-quantum correlation (HSQC) NMR spectra. For testing the compatibility of a spectrum with the proposed chemical structure, first, the spectrum is predicted on the basis of that structure and then, the proposed comparison algorithm is applied. In this context, the topics of optimization are peak picking, signal intensity measures, and optimizing the parameters of the two-dimensional comparison method. The performance is analyzed with a test set of 289 structures of organic compounds and their HSQC and (1)H NMR spectra. The results obtained with HSQC spectra are better than those achieved using the previously described one-dimensional similarity test with (1)H NMR spectra alone.
最近引入的一种相似性度量在此处得到扩展，用于比较二维光谱。通过异核单量子相关（HSQC）核磁共振光谱证明了其适用性。为了测试光谱与所提出化学结构的兼容性，首先，根据该结构预测光谱，然后应用所提出的比较算法。在此背景下，优化的主题包括峰挑选、信号强度度量以及优化二维比较方法的参数。使用包含289种有机化合物结构及其HSQC和（1）H核磁共振光谱的测试集分析了性能。使用HSQC光谱获得的结果优于仅使用先前描述的一维（1）H核磁共振光谱相似性测试所取得的结果。
