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Proof of principle ...
Proof of principle of a generalized fuzzy Hough transform approach to peak alignment of one-dimensional 1H NMR data
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- Csenki, Leonard (author)
- Stockholms universitet,Institutionen för analytisk kemi
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- Alm, Erik, 1980- (author)
- Stockholms universitet,Institutionen för analytisk kemi
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- Torgrip, Ralf J. O. (author)
- Stockholms universitet,Institutionen för analytisk kemi
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- Åberg, K. Magnus (author)
- Stockholms universitet,Institutionen för analytisk kemi
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Nord, Lars I. (author)
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Schuppe-Koistinen, Ina (author)
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Lindberg, Johan (author)
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(creator_code:org_t)
- 2007-08-16
- 2007
- English.
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In: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 389:3, s. 875-885
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- In metabolic profiling, multivariate data analysis techniques are used to interpret one-dimensional (1D) 1H NMR data. Multivariate data analysis techniques require that peaks are characterised by the same variables in every spectrum. This location constraint is essential for correct comparison of the intensities of several NMR spectra. However, variations in physicochemical factors can cause the locations of the peaks to shift. The location prerequisite may thus not be met, and so, to solve this problem, alignment methods have been developed. However, current state-of-the-art algorithms for data alignment cannot resolve the inherent problems encountered when analysing NMR data of biological origin, because they are unable to align peaks when the spatial order of the peaks changes—a commonly occurring phenomenon. In this paper a new algorithm is proposed, based on the Hough transform operating on an image representation of the NMR dataset that is capable of correctly aligning peaks when existing methods fail. The proposed algorithm was compared with current state-of-the-art algorithms operating on a selected plasma dataset to demonstrate its potential. A urine dataset was also processed using the algorithm as a further demonstration. The method is capable of successfully aligning the plasma data but further development is needed to address more challenging applications, for example urine data.
Subject headings
- NATURVETENSKAP -- Kemi -- Analytisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Analytical Chemistry (hsv//eng)
Keyword
- NMR
- Peak detection
- Hough transform
- Alignment
- Metabolic profiling
- Analytical Chemistry
- analytisk kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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