NDLI: Dynamic adaptive binning: an improved quantification technique for NMR spectroscopic data

Content Provider	Springer Nature Link
Author	Anderson, Paul E. Mahle, Deirdre A. Doom, Travis E. Reo, Nicholas V. DelRaso, Nicholas J. Raymer, Michael L.
Copyright Year	2010
Abstract	The interpretation of nuclear magnetic resonance (NMR) experimental results for metabolomics studies requires intensive signal processing and multivariate data analysis techniques. A key step in this process is the quantification of spectral features, which is commonly accomplished by dividing an NMR spectrum into several hundred integral regions or bins. Binning attempts to minimize effects from variations in peak positions caused by sample pH, ionic strength, and composition, while reducing the dimensionality for multivariate statistical analyses. Herein we develop an improved novel spectral quantification technique, dynamic adaptive binning. With this technique, bin boundaries are determined by optimizing an objective function using a dynamic programming strategy. The objective function measures the quality of a bin configuration based on the number of peaks per bin. This technique shows a significant improvement over both traditional uniform binning and other adaptive binning techniques. This improvement is quantified via synthetic validation sets by analyzing an algorithm’s ability to create bins that do not contain more than a single peak and that maximize the distance from peak to bin boundary. The validation sets are developed by characterizing the salient distributions in experimental NMR spectroscopic data. Further, dynamic adaptive binning is applied to a $^{1}$H NMR-based experiment to monitor rat urinary metabolites to empirically demonstrate improved spectral quantification.
Starting Page	179
Ending Page	190
Page Count	12
File Format	PDF
ISSN	15733882
Journal	Metabolomics
Volume Number	7
Issue Number	2
e-ISSN	15733890
Language	English
Publisher	Springer US
Publisher Date	2010-11-25
Publisher Institution	Metabolomics Society
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	NMR Metabolomics Binning Quantification Dynamic programming Molecular Medicine Developmental Biology Cell Biology Biomedicine general Biochemistry
Content Type	Text
Resource Type	Article
Subject	Endocrinology, Diabetes and Metabolism Clinical Biochemistry Biochemistry

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