Expand this Topic clickable element to expand a topic
Skip to content
Optica Publishing Group
  • Applied Spectroscopy
  • Vol. 62,
  • Issue 8,
  • pp. 840-846
  • (2008)

Two-Dimensional Correlation Analysis of Nuclear Magnetic Resonance Metabonomics Data

Not Accessible

Your library or personal account may give you access


Two-dimensional (2D) correlation analysis has been used in this study to identify changes in complex nuclear magnetic resonance (NMR) metabonomics spectra of rat urine samples obtained during a study in which vasculitis (vascular injury), an important safety element in preclinical trials, was induced. Two types of correlation analysis were performed, along the variables and along the samples, and both 2D covariance and correlation coefficient maps were calculated. The binned and 'raw' NMR spectra were analyzed (0.04 and 0.001 ppm resolution, respectively). Good correlation was found among the major peaks of the binned spectra, and two groups of samples were identified using sample–sample 2D correlation maps. Much more complex correlation features were obtained from the 'raw' spectra, in which the specific, butterfly-like patterns were obtained in the covariance map but with only a few significant correlation coefficients in the corresponding 2D correlation maps. In terms of classification, the same group of the last nine spectra that indicated the end of the process and clustered in the 2D sample–sample covariance map of the binned data was also found in the 2D sample–sample covariance map of the raw NMR spectra but, again, not in the 2D correlation coefficient map. A discussion is given on the details of the application of the correlation analysis with regard to spectral data resolution, alignment, the effect of actual intensities of the NMR signal, and reference to various results from 2D correlation analysis of vibrational spectra.

PDF Article

Cited By

You do not have subscription access to this journal. Cited by links are available to subscribers only. You may subscribe either as an Optica member, or as an authorized user of your institution.

Contact your librarian or system administrator
Login to access Optica Member Subscription

Select as filters

Select Topics Cancel
© Copyright 2022 | Optica Publishing Group. All Rights Reserved