Choice of spectroscopic line shape model affects metabolite peak areas and area ratios.

Marshall, Ian, Bruce, Stephen Derek, Higinbotham, John, MacLullich, Alasdair, Wardlaw, Joanna M, Ferguson, Karen J and Seckl, Jonathan (2000) Choice of spectroscopic line shape model affects metabolite peak areas and area ratios. Magnetic Resonance in Medicine, 44 (4). pp. 646-649. ISSN 0740-3194

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The use of Lorentzian model lineshapes leads to systematic errors in the quantification of in vivo (1)H NMR spectra. Experimental lineshapes are better modeled by the Voigt (mixed Lorentzian-Gaussian) function, leading to more accurate fits (reduced chi(2)). In this work, results from a group of 41 subjects are presented. It is shown that not only are the estimated metabolite peak areas affected by the choice of lineshape model, but so too are the metabolite ratios. For example, the NAA/choline ratio was 1.92 +/- 0.06 (mean +/- standard error) using the Lorentzian lineshape model and 1.85 +/- 0.05 using the Voigt lineshape model. The corresponding figures for NAA/creatine were 2.32 +/- 0.06 and 2. 10 +/- 0.05 respectively, which are significantly different for the two lineshape models. An explanation of this previously unreported effect is given. This finding clearly has serious implications for the methodology and reporting of spectroscopic studies.

Item Type: Article
Print ISSN: 0740-3194
Electronic ISSN: 1522 2594
Uncontrolled Keywords: Spectroscopy; quantification; modeling; lineshape; Voigt
University Divisions/Research Centres: Department of Learning and Teaching Enhancement > Learning Information Services
Dewey Decimal Subjects: 500 Science > 540 Chemistry > 543 Analytical chemistry
Library of Congress Subjects: Q Science > QD Chemistry
Item ID: 5734
Depositing User: Mrs Lyn Gibson
Date Deposited: 08 Nov 2012 15:58
Last Modified: 13 Sep 2013 15:24

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