title: Orthogonal filtered recoupled-STOCSY to extract metabolic networks associated with minor perturbations from NMR spectroscopy.
abstract: Supervised multivariate statistical analyses of NMR spectroscopic data sets are often required to identify metabolic differences between sample classes, and the use of orthogonal filters has proven to be highly efficient even when dealing with weak perturbations. In this note, we associate orthogonal filters to the recently reported recoupled-statistical total correlation spectroscopy (RSTOCSY). An initial supervised deflation of the spectral matrix is applied to remove all information orthogonal to the effect of interest and is followed by an RSTOCSY analysis to extract a list of pairs of metabolites that experience correlated perturbations. This list can then be used to find possibilities for the perturbed metabolic network. This supervised RSTOCSY approach, dubbed OR-STOCSY, yields metabolites related to perturbations of biological interest, even if they make a minor contribution to the global variance of a complex data set compared to other (possibly confounding) effects under study. The method is demonstrated with the application to genetic phenotypes in Caenorhabditis elegans.
authors.affiliation: Université de Lyon, Centre de RMN à Très Hauts Champs, CNRS/ENS Lyon/UCB Lyon 1, 5 rue de la Doua, 69100 Villeurbanne, France.
authors.forename: Benjamin J
authors.initials: BJ
authors.lastname: Blaise
authors.forename: Vincent
authors.initials: V
authors.lastname: Navratil
authors.forename: Lyndon
authors.initials: L
authors.lastname: Emsley
authors.forename: Pierre
authors.initials: P
authors.lastname: Toulhoat
mesh_terms: D000818:Animals; D017173:Caenorhabditis elegans / Q000235:genetics / Q000378:metabolism; D016018:Least-Squares Analysis; D053858:Metabolic Networks and Pathways; D055432:Metabolomics / Q000379:methods*; D008954:Models, Biological; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010641:Phenotype; D025341:Principal Component Analysis; D015203:Reproducibility of Results; D049490:Systems Biology