The first efforts for the development of methods for Computer Assisted Structure Elucidation (CASE) were published more than fifty years ago. CASE expert systems based on 1D and 2D NMR data have matured considerably by now. The structures of a great number of complex natural products have been elucidated and/or revised using such programs. In this article we discuss the most likely directions in which CASE will evolve. We act on the premise that a synergistic interaction exists between CASE, new NMR experiments, and methods of computational chemistry, which are continuously being improved. The new developments in NMR experiments (long-range correlation experiments, pure shift methods, coupling constants measurement and prediction, RDCs, and RCSAs), evolution of DFT, and machine learning algorithms will have an influence on CASE systems and vice versa. This is true also for new techniques for chemical analysis (AFM, "crystalline sponge" X-ray analysis, and micro-ED) which will be used in combination with expert systems. We foresee that CASE will be utilized widely and become a routine tool for NMR spectroscopists and analysts in academic and industrial laboratories. We believe that the "golden age" of CASE is still in future.

中文翻译：

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计算机辅助结构解析 (CASE)：当前和未来的前景

计算机辅助结构解析 (CASE) 方法开发的第一批努力发表于五十多年前。目前，基于一维和二维核磁共振数据的 CASE 专家系统已经相当成熟。大量复杂天然产物的结构已使用此类程序阐明和/或修订。在本文中，我们将讨论 CASE 最可能发展的方向。我们采取行动的前提是 CASE、新的 NMR 实验和计算化学方法之间存在协同相互作用，这些方法正在不断改进。核磁共振实验的新进展（长程相关实验、纯位移法、耦合常数测量和预测、RDC 和 RCSA）、DFT 的演变、机器学习算法将对 CASE 系统产生影响，反之亦然。对于将与专家系统结合使用的化学分析新技术（AFM、“结晶海绵”X 射线分析和微型 ED）也是如此。我们预计 CASE 将被广泛使用，并成为学术和工业实验室 NMR 光谱学家和分析人员的常规工具。我们相信CASE的“黄金时代”还在未来。