title: Application of orthogonal signal correction to minimise the effects of physical and biological variation in high resolution 1H NMR spectra of biofluids.
abstract: 1H nuclear magnetic resonance (NMR)-based metabonomics is a well-established technique used to analyse and interpret complex multiparametric metabolic data, and has a wide number of applications in the development of pharmaceuticals. However, interpretation of biological data can be confounded by extraneous variation in the data such as fluctuations in either experimental conditions or in physiological status. Here we have shown the novel application of a data filtering method, orthogonal signal correction (OSC), to biofluid NMR data to minimise the influence of inter- and intra-spectrometer variation during data acquisition, and also to minimise innate physiological variation. The removal of orthogonal variation exposed features of interest in the NMR data and facilitated interpretation of the derived multivariate models. Furthermore, analysis of the orthogonal variation provided an explanation of the systematic analytical/biological changes responsible for confounding the original NMR data.
authors.affiliation: Biological Chemistry, Biomedical Sciences Division, Imperial College of Science, Technology and Medicine, London, UK.
authors.forename: Bridgette M
authors.initials: BM
authors.lastname: Beckwith-Hall
authors.forename: Joanne T
authors.initials: JT
authors.lastname: Brindle
authors.forename: Richard H
authors.initials: RH
authors.lastname: Barton
authors.forename: Muireann
authors.initials: M
authors.lastname: Coen
authors.forename: Elaine
authors.initials: E
authors.lastname: Holmes
authors.forename: Jeremy K
authors.initials: JK
authors.lastname: Nicholson
authors.forename: Henrik
authors.initials: H
authors.lastname: Antti
mesh_terms: D001774:Blood Chemical Analysis; D001826:Body Fluids / Q000737:chemistry* / Q000378:metabolism; D015444:Exercise / Q000502:physiology; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008954:Models, Biological; D012680:Sensitivity and Specificity; D012815:Signal Processing, Computer-Assisted