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On the utility of non-uniformly sampled two-dimensional NMR spectra in the pharmaceutical industry
Magnetic Resonance in Chemistry ( IF 2 ) Pub Date : 2020-09-01 , DOI: 10.1002/mrc.5085
Áron Szigetvári 1 , Csaba Szántay 1
Affiliation  

In this work we discuss representative examples of the application of non-uniform sampling (NUS) in small-molecule structure determination in a pharmaceutical R&D and quality control setting. We demonstrate the advantages of NUS over traditional sampling in various industrial applications of NMR. We propose an optimal trade-off between the quality and the time efficiency of "routine" measurements, as demonstrated via a test sample of vinpocetine analyzed on a "work horse" NMR spectrometer. In addition, we present case studies where the application of NUS contributed significantly to the successful completion of some challenging structure determination task at hand. To that end, in some cases we combined NUS with a method of decoupling in the indirect dimension that gives "constant time" HMBC and "constant time" NOESY spectra. NUS proved to be superior over traditional sampling even for the analysis of trace impurities, where the need to cope with a thousand fold or even larger dynamic range and low signal-to-noise ratio for the impurity signals is quite a challenge.

中文翻译:

非均匀采样二维 NMR 光谱在制药行业中的应用

在这项工作中,我们讨论了非均匀采样 (NUS) 在药物研发和质量控制环境中小分子结构测定中应用的代表性示例。我们展示了 NUS 在 NMR 的各种工业应用中优于传统采样的优势。我们提出了“常规”测量的质量和时间效率之间的最佳权衡,正如通过在“工作马”核磁共振波谱仪上分析的长春西汀测试样品所证明的那样。此外,我们还介绍了案例研究,其中 NUS 的应用对成功完成手头的一些具有挑战性的结构确定任务做出了重大贡献。为此,在某些情况下,我们将 NUS 与一种在间接维度中解耦的方法相结合,从而提供“恒定时间”HMBC 和“
更新日期:2020-09-01
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