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September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
When Should Computer-Assisted Structure Elucidation be Considered?
Mark O'Neil-Johnson1, Shaun Tennant2, Antony Williams3, Ryan Sasaki3
1Sequioa Sciences, Inc., San Diego, CA;
2Microbial Screening Technologies PTY, Ltd., Sydney, Australia;
3Advanced Chemistry Development, Inc., Toronto, ON Canada
Abstract
The dereplication and elucidation of natural product extracts generally involves dealing with many different types of analytical data. Dereplication is usually performed first by comparing the exact masses, retention times, and UV spectra of isolated components against databases to eliminate known compounds from consideration. If these methods cannot provide clues, it is up to the scientist to ensure the acquisition and interpretation of the necessary data. The elucidation process is rarely routine despite improved sensitivity in instrumentation and a plethora of advanced techniques to derive improved structural detail. The increasing demand for throughput in any laboratory forces, by necessity, improvements in interpretative skills and, where appropriate, access to the abundance of related reference data that may exist to assist in structure elucidation. While some elucidations can be performed by an expert within a short time, many take days, if not several months, to bring to fruition.
In this work we will report on the elucidations of the natural products Aselacin C, Staurosporine, Desotamide, and others that were accomplished with the assistance of an integration software analysis approach. We will highlight how the symbiosis between software and scientist was used to bring each elucidation to success. By combining a spectroscopist's knowledge, software tools, and analytical databases, the elucidation times of difficult structures were significantly reduced.
Download the presentation in MS PowerPoint (1.09 Mb ZIP file) or Adobe Acrobat format (742 Kb PDF file).
Relevant Products: Structure Elucidator, Content Databases
Relevant Solutions: Elucidation of Unknown Substances
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