Spectroscopic correlation analysis of NMR-based metabonomics in exercise science
Kirwan, Gemma M. Coffey, Vernon Glenn Niere, Julie O. Hawley, John Alan Adams, Michael J.
Kirwan, Gemma M.
Coffey, Vernon Glenn
Niere, Julie O.
Hawley, John Alan
Adams, Michael J.
Abstract
Spectroscopic studies of complex clinical fluids have led to the application of a more holistic approach to their chemical analysis becoming more popular and widely employed. The efficient and effective interpretation of multidimensional spectroscopic data relies on many chemometric techniques and one such group of tools is represented by so-called correlation analysis methods. Typical of these techniques are two-dimensional correlation analysis and statistical total correlation spectroscopy (STOCSY). Whilst the former has largely been applied to optical spectroscopic analysis, STOCSY was developed and has been applied almost exclusively to NMR metabonomic studies. Using a 1H NMR study of human blood plasma, from subjects recovering from exhaustive exercise trials, the basic concepts and applications of these techniques are examined. Typical information from their application to NMR-based metabonomics is presented and their value in aiding interpretation of NMR data obtained from biological systems is illustrated. Major energy metabolites are identified in the NMR spectra and the dynamics of their appearance and removal from plasma during exercise recovery are illustrated and discussed. The complementary nature of two-dimensional correlation analysis and statistical total correlation spectroscopy are highlighted.
Keywords
nuclear magnetic resonance, metabonomics, correlation spectroscopy, statistical total correlation spectroscopy, covariance matrix, chemometrics
Date
2009
Type
Journal article
Journal
Analytica Chimica Acta
Book
Volume
652
Issue
1-2
Page Range
173-179
Article Number
ACU Department
Mary MacKillop Institute for Health Research
Faculty of Health Sciences
Faculty of Health Sciences