Abstract Background Analysis of the plethora of metabolites found in the NMR spectra of biological fluids or tissues requires data complexity to Bunkie Boards 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 Tubing 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.