The first publications on computer-assisted structure elucidation (CASE) appeared more than 50 years ago using IR spectra. Since then, the method has been greatly developed using 1D and 2D NMR spectra as the main source of structural information. There are several CASE expert systems that have been developed, and many structures of complex natural products have been elucidated or revised using these tools. Even though some may think that CASE has reached its peak after this time, we believe that the power of CASE systems will increase continuously, as advances in related scientific fields will be incorporated in them. In particular, the invention of new, more informative NMR experiments, the synergy with DFT methods, and the application of artificial intelligence and machine learning methodologies will help CASE address problems not possible presently. In this respect, we believe that the golden age of CASE is still in the future.

关于计算机辅助结构解析 (CASE) 的第一批出版物出现在 50 多年前，使用红外光谱。从那时起，该方法使用 1D 和 2D NMR 光谱作为结构信息的主要来源得到了极大的发展。已经开发了几个 CASE 专家系统，并且已经使用这些工具阐明或修改了复杂天然产物的许多结构。尽管有些人可能认为在此之后CASE已经达到了顶峰，但我们相信CASE系统的力量会不断增强，因为相关科学领域的进步将被纳入其中。特别是，新的、信息更丰富的 NMR 实验的发明，与 DFT 方法的协同作用，人工智能和机器学习方法的应用将帮助 CASE 解决目前无法解决的问题。在这方面，我们认为CASE的黄金时代还在未来。