A robust clustering approach for NMR spectra of natural product extracts

Pierens, Gregory K., Palframan, Meredith E., Tranter, Carolyn J., Carroll, Anthony R. and Quinn, Ronald J. (2005) A robust clustering approach for NMR spectra of natural product extracts. Magnetic Resonance in Chemistry, 43 5: 359-365. doi:10.1002/mrc.1562

Author Pierens, Gregory K.
Palframan, Meredith E.
Tranter, Carolyn J.
Carroll, Anthony R.
Quinn, Ronald J.
Title A robust clustering approach for NMR spectra of natural product extracts
Journal name Magnetic Resonance in Chemistry   Check publisher's open access policy
ISSN 0749-1581
Publication date 2005-05
Sub-type Article (original research)
DOI 10.1002/mrc.1562
Volume 43
Issue 5
Start page 359
End page 365
Total pages 7
Place of publication West Sussex, United Kingdom
Publisher John Wiley & Sons
Language eng
Abstract 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.
Keyword NMR
Natural product extracts
Pattern recognition
Multivariate analysis
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
Centre for Advanced Imaging Publications
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Citation counts: TR Web of Science Citation Count  Cited 13 times in Thomson Reuters Web of Science Article | Citations
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Created: Wed, 07 Jan 2009, 14:42:14 EST by Judy Dingwall on behalf of Centre For Magnetic Resonance