An Integrated Approach to Structure Verification Using Automated Procedures

Spectroscopic methods – of which nuclear magnetic resonance (NMR) is one of the most vital players – have almost entirely replaced those old “wet chemistry”-based approaches and the art has become a science. The fact that any automatic structure verification (ASV) system measures the degree of compatibility between a proposed molecular structure and the available spectroscopic data is of fundamental importance. This chapter presents a brief survey of existing computer-based verification systems. It reviews the rudiments of NMR data acquisition and processing. The chapter also presents the well-known theory on signal processing to lay the basis required to ensure a minimum level of data quality. It shows some practical examples as well as some general recommendations that could be followed in the conditions commonly used in the context of verification by NMR.