title: A novel R-package graphic user interface for the analysis of metabonomic profiles.
abstract: BACKGROUND
  Analysis of the plethora of metabolites found in the NMR spectra of biological fluids or tissues requires data complexity to be simplified. We present a graphical user interface (GUI) for NMR-based metabonomic analysis. The "Metabonomic Package" has been developed for metabonomics research as open-source software and uses the R statistical libraries.
  
  
  RESULTS
  The package offers the following options: Raw 1-dimensional spectra processing: phase, baseline correction and normalization. Importing processed spectra. Including/excluding spectral ranges, optional binning and bucketing, detection and alignment of peaks. Sorting of metabolites based on their ability to discriminate, metabolite selection, and outlier identification. Multivariate unsupervised analysis: principal components analysis (PCA). Multivariate supervised analysis: partial least squares (PLS), linear discriminant analysis (LDA), k-nearest neighbor classification. Neural networks.Visualization and overlapping of spectra. Plot values of the chemical shift position for different samples. Furthermore, the "Metabonomic" GUI includes a console to enable other kinds of analyses and to take advantage of all R statistical tools.
  
  
  CONCLUSIONS
  We made complex multivariate analysis user-friendly for both experienced and novice users, which could help to expand the use of NMR-based metabonomics.
authors.affiliation: Instituto de Estudios Biofuncionales, UCM, Madrid, Spain. izquierdo@ieb.ucm.es
authors.forename: Jose L
authors.initials: JL
authors.lastname: Izquierdo-García
authors.forename: Ignacio
authors.initials: I
authors.lastname: Rodríguez
authors.forename: Angelos
authors.initials: A
authors.lastname: Kyriazis
authors.forename: Palmira
authors.initials: P
authors.lastname: Villa
authors.forename: Pilar
authors.initials: P
authors.lastname: Barreiro
authors.forename: Manuel
authors.initials: M
authors.lastname: Desco
authors.forename: Jesús
authors.initials: J
authors.lastname: Ruiz-Cabello
mesh_terms: D019295:Computational Biology / Q000379:methods*; D003196:Computer Graphics; D016002:Discriminant Analysis; D055432:Metabolomics / Q000379:methods*; D025341:Principal Component Analysis; D012984:Software; D014584:User-Computer Interface