A robust clustering approach for NMR spectra of natural product extracts

✍ Scribed by Gregory K. Pierens; Meredith E. Palframan; Carolyn J. Tranter; Anthony R. Carroll; Ronald J. Quinn

• Book ID: 102531393
• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 179 KB
• Volume: 43
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1562

✦ Synopsis

A robust method was developed to cluster similar NMR spectra from partially purified extracts obtained from a range of marine sponges and a plant biota. The NMR data were acquired using microtiter plate NMR (VAST) in protonated solvents. A sample data set which contained several clusters was used to optimize the protocol. The evaluation of the robustness was performed using three different clustering methods: tree clustering analysis, K-means clustering and multidimensional scaling. These methods were compared for consistency using the sample data set and the optimized methodology was applied to clustering of a set of spectra from partially purified biota extracts.