Title
Getting your peaks in line : a review of alignment methods for NMR spectral data Getting your peaks in line : a review of alignment methods for NMR spectral data
Author
Faculty/Department
Faculty of Sciences. Mathematics and Computer Science
Publication type
article
Publication
Subject
Biology
Human medicine
Computer. Automation
Source (journal)
Metabolites
Volume/pages
3(2013) :2 , p. 259-276
ISSN
2218-1989
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/e9aa7b/30c700ac.pdf
Handle