Chapter 11. Future Approaches for Data Processing

Abstract

Structure elucidation is generally performed by a scientist analyzing the available data. However, for many years, the development of computer-assisted structure elucidation (CASE) technologies has been pursued and there is ample evidence that, in many cases, CASE algorithms can outperform even the most skilled spectroscopists. Despite the significant advances in CASE systems in the majority of instances, structure elucidation remains a manual procedure, and a fully automated elucidation process remains a probable vision. All stages of structure elucidation can, in theory, be automated with computation. Certain stages, specifically the process of structure generation and probabilistic ranking of the elaborated structures, can be fully automated. However, in most cases, data preparation remains a major challenge, and automatic preparation of complex data sets still requires manual intervention. If data preparation can be more fully automated, then the possibility of delivering CASE systems to the masses will be facilitated. Data preparation remains a very important and challenging task. This chapter describes ways in which the data preparation stage can be made more robust and efficient and, in the future, fully automated. Whether serving the needs of CASE systems or not, improvements in this area also simplify direct manual structure elucidation and this, in itself, is very valuable.