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Getting Your Peaks in Line: A Review of Alignment Methods for NMR Spectral Data

by Trung Nghia Vu 1,2,* and Kris Laukens 1,2
Department of Mathematics and Computer Science, University of Antwerp, Middelheimlaan 1, Antwerp, B-2020, Belgium
Biomedical Informatics Research Center Antwerp (biomina), Wilrijkstraat 10, Edegem, B-2650, Belgium
Author to whom correspondence should be addressed.
Metabolites 2013, 3(2), 259-276;
Received: 1 February 2013 / Revised: 29 March 2013 / Accepted: 2 April 2013 / Published: 15 April 2013
(This article belongs to the Special Issue NMR-based Metabolomics and Its Application)
One of the most significant challenges in the comparative analysis of Nuclear Magnetic Resonance (NMR) metabolome profiles is the occurrence of shifts between peaks across different spectra, for example caused by fluctuations in pH, temperature, instrument factors and ion content. Proper alignment of spectral peaks is therefore often a crucial preprocessing step prior to downstream quantitative analysis. Various alignment methods have been developed specifically for this purpose. Other methods were originally developed to align other data types (GC, LC, SELDI-MS, etc.), but can also be applied to NMR data. This review discusses the available methods, as well as related problems such as reference determination or the evaluation of alignment quality. We present a generic alignment framework that allows for comparison and classification of different alignment approaches according to their algorithmic principles, and we discuss their performance. View Full-Text
Keywords: NMR; alignment; preprocessing; peak shifts; Nuclear Magnetic Resonance NMR; alignment; preprocessing; peak shifts; Nuclear Magnetic Resonance
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Vu, T.N.; Laukens, K. Getting Your Peaks in Line: A Review of Alignment Methods for NMR Spectral Data. Metabolites 2013, 3, 259-276.

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