title: (1)H-NMR analysis provides a metabolomic profile of patients with multiple sclerosis.
abstract: OBJECTIVE
  To investigate the metabolomic profiles of patients with multiple sclerosis (MS) and to define the metabolic pathways potentially related to MS pathogenesis.
  
  
  METHODS
  Plasma samples from 73 patients with MS (therapy-free for at least 90 days) and 88 healthy controls (HC) were analyzed by (1)H-NMR spectroscopy. Data analysis was conducted with principal components analysis followed by a supervised analysis (orthogonal partial least squares discriminant analysis [OPLS-DA]). The metabolites were identified and quantified using Chenomx software, and the receiver operating characteristic (ROC) curves were calculated.
  
  
  RESULTS
  The model obtained with the OPLS-DA identified predictive metabolic differences between the patients with MS and HC (R2X = 0.615, R2Y = 0.619, Q2 = 0.476; p < 0.001). The differential metabolites included glucose, 5-OH-tryptophan, and tryptophan, which were lower in the MS group, and 3-OH-butyrate, acetoacetate, acetone, alanine, and choline, which were higher in the MS group. The suitability of the model was evaluated using an external set of samples. The values returned by the model were used to build the corresponding ROC curve (area under the curve of 0.98).
  
  
  CONCLUSIONS
  NMR metabolomic analysis was able to discriminate different metabolic profiles in patients with MS compared with HC. With the exception of choline, the main metabolic changes could be connected to 2 different metabolic pathways: tryptophan metabolism and energy metabolism. Metabolomics appears to represent a promising noninvasive approach for the study of MS.
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Eleonora
authors.initials: E
authors.lastname: Cocco
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Federica
authors.initials: F
authors.lastname: Murgia
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Lorena
authors.initials: L
authors.lastname: Lorefice
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Luigi
authors.initials: L
authors.lastname: Barberini
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Simone
authors.initials: S
authors.lastname: Poddighe
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Jessica
authors.initials: J
authors.lastname: Frau
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Fenu
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Giancarlo
authors.initials: G
authors.lastname: Coghe
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Maria Rita
authors.initials: MR
authors.lastname: Murru
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Raffaele
authors.initials: R
authors.lastname: Murru
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Del Carratore
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Luigi
authors.initials: L
authors.lastname: Atzori
authors.affiliation: Department of Public Health (E.C., L.L., L.B., S.P., J.F., G.F., G.C., M.R.M., R.M.), Clinical and Molecular Medicine, Department of Biomedical Sciences (F.M., F.D.C., L.A.), and Department of Medical Science (M.G.M.), University of Cagliari, Cagliari, Italy.
authors.forename: Maria Giovanna
authors.initials: MG
authors.lastname: Marrosu