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A robust clustering approach for NMR spectra of natural product extracts
Author(s) -
Pierens Gregory K.,
Palframan Meredith E.,
Tranter Carolyn J.,
Carroll Anthony R.,
Quinn Ronald J.
Publication year - 2005
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1562
Subject(s) - cluster analysis , chemistry , robustness (evolution) , proton nmr , data set , nmr spectra database , biological system , chromatography , analytical chemistry (journal) , spectral line , artificial intelligence , stereochemistry , computer science , biochemistry , physics , astronomy , biology , gene
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. Copyright © 2005 John Wiley & Sons, Ltd.