An Integrated Approach to Structure Verification Using Automated Procedures

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Title: An Integrated Approach to Structure Verification Using Automated Procedures
Authors: Juan Carlos Cobas Gómez, Michael Bernstein and Stanislav Sýkora
Date: 02/17/2015
Reference: Wiley Online Library, Published Online: 19 DEC 2014. Book Title “Structure Elucidation in Organic Chemistry: the Search for the right tools”
DOI: http://dx.doi.org/10.1002/9783527664610.ch12
Link: Wiley Online Library

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.

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About Author

Carlos Cobas

Co-founder and President of Mestrelab Research S.L. Read his profile here.

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