Meiler Jens, Köck Matthias
University of Washington, Box 357350, Seattle, Washington 98195, USA.
Magn Reson Chem. 2004 Dec;42(12):1042-5. doi: 10.1002/mrc.1424.
Three new approaches for automated structure elucidations of organic molecules using NMR spectroscopic data were introduced recently. These approaches apply a neural network 13C NMR chemical shift prediction method to rank the results of structure generators by their agreement of the predicted and experimental chemical shifts. These three existing implementations are compared using realistic example molecules. The applicability and reliability of such approaches is addressed.
最近介绍了三种利用核磁共振光谱数据自动解析有机分子结构的新方法。这些方法应用神经网络碳-13核磁共振化学位移预测方法，根据预测化学位移与实验化学位移的一致性对结构生成器的结果进行排序。使用实际的示例分子对这三种现有实现方式进行了比较。探讨了此类方法的适用性和可靠性。
