Immel Stefan, Köck Matthias, Reggelin Michael
Clemens Schöpf Institut für Organische Chemie und Biochemie, Technische Universität Darmstadt, Darmstadt, Germany.
Alfred-Wegener-Institut (AWI), Helmholtz-Zentrum für Polar- und Meeresforschung, Sektion Ökologische Chemie, Bremerhaven, Germany.
Chirality. 2019 May;31(5):384-400. doi: 10.1002/chir.23065. Epub 2019 Mar 27.
Two independent statistical models for evaluating the certainties of configurational assignments of compounds based on nuclear magnetic resonance (NMR) data are evaluated and compared. Both methods yield weights or probabilities with which two or more structure models (constitutional or configurational isomers or even conformers) could be differentiated based on experimental parameters. Although this paper focusses on the use of residual dipolar couplings (RDCs) for the differentiation of diastereomers, the concept can be expanded to any set of experimental NMR-derived parameters. It is demonstrated that highly reliable configurational assignments crucially must depend on thorough statistical analysis, which is frequently neglected in the literature.
对基于核磁共振（NMR）数据评估化合物构型归属确定性的两种独立统计模型进行了评估和比较。两种方法都能得出权重或概率，基于这些权重或概率可以根据实验参数区分两个或更多的结构模型（构造异构体或构型异构体甚至构象异构体）。尽管本文重点关注使用剩余偶极耦合（RDC）来区分非对映异构体，但该概念可以扩展到任何一组源自NMR实验的参数。结果表明，高度可靠的构型归属至关重要地必须依赖于全面的统计分析，而这在文献中常常被忽视。
