Adaptive Binning Method for NMR Spectroscopic Metabonomics Data Preprocessing

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (6): 1101.

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Adaptive Binning Method for NMR Spectroscopic Metabonomics Data Preprocessing

DONG Ji-Yang*, XU Le, XU Jing-Jing, CHEN Zhong*

State Key Laboratory of Physical Chemistry of Solid Surface, Physics Department, Xiamen University, Xiamen 361005, China

Received:2009-01-13 Online:2009-06-10 Published:2009-06-10
Contact: DONG Ji-Yang, E-mail: jydong@xmu.edu.cn; CHEN Zhong, E-mail: chenz@xmu.edu.cn
Supported by:
国家卫生部科学研究基金-福建省卫生教育联合攻关计划(批准号: WKJ2008-2-36)和国家自然科学基金(批准号: 10605019)资助.

Abstract

Abstract:

A novel adaptive binning method was proposed for NMR metabonomic data preprocessing. The statistical discrepancy of each spectral data point is estimated, then the contiguous data points are integrated adaptively based on the statistical discrepancy. Comparing to the fixed width binning, the proposed method can overcome the following negative effects on the subsequently statistical analysis. For example, signals with opposite statistical discrepancies may be superposition in a same region. Both simulated NMR data and experimental spectra from dietary intervention individuals were employed to validate the performance of the adaptive binning. The results show that the proposed method effectively mitigates disturbance from spectral noises and signals without statistical significance. It can increase the interpretability of PCA loading results so that the metabonomics results are more biological significant.

Key words: NMR spectroscopy, Metabonomics, Adaptive binning, Statistical discrepancy, Data preproces-sing

TrendMD:

DONG Ji-Yang*, XU Le, XU Jing-Jing, CHEN Zhong*. Adaptive Binning Method for NMR Spectroscopic Metabonomics Data Preprocessing[J]. Chem. J. Chinese Universities, 2009, 30(6): 1101.

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Adaptive Binning Method for NMR Spectroscopic Metabonomics Data Preprocessing

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