A novel R-package graphic user interface for the analysis of metabonomic profiles

作者：Izquierdo Garcia Jose L; Rodriguez Ignacio; Kyriazis Angelos; Villa Palmira; Barreiro Pilar; Desco Manuel; Ruiz Cabello Jesus^*

来源：BMC Bioinformatics, 2009, 10(1): 363.

DOI：10.1186/1471-2105-10-363

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.
Conclusion: We made complex multivariate analysis user-friendly for both experienced and novice users, which could help to expand the use of NMR-based metabonomics.

• 出版日期2009-10-29