Next Article in Journal
Peak Detection Method Evaluation for Ion Mobility Spectrometry by Using Machine Learning Approaches
Next Article in Special Issue
The Future of NMR Metabolomics in Cancer Therapy: Towards Personalizing Treatment and Developing Targeted Drugs?
Previous Article in Journal / Special Issue
Influence of Freezing and Storage Procedure on Human Urine Samples in NMR-Based Metabolomics
Metabolites 2013, 3(2), 259-276; doi:10.3390/metabo3020259

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

1,2,*  and 1,2
1 Department of Mathematics and Computer Science, University of Antwerp, Middelheimlaan 1, Antwerp, B-2020, Belgium 2 Biomedical Informatics Research Center Antwerp (biomina), Wilrijkstraat 10, Edegem, B-2650, Belgium
* Author to whom correspondence should be addressed.
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)
View Full-Text   |   Download PDF [1122 KB, uploaded 15 April 2013]   |  


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.
Keywords: NMR; alignment; preprocessing; peak shifts; Nuclear Magnetic Resonance NMR; alignment; preprocessing; peak shifts; Nuclear Magnetic Resonance
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
MDPI and ACS Style

Vu, T.N.; Laukens, K. Getting Your Peaks in Line: A Review of Alignment Methods for NMR Spectral Data. Metabolites 2013, 3, 259-276.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


[Return to top]
Metabolites EISSN 2218-1989 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert