by Izquierdo-García, José L, Rodriguez, Ignacio, Kyriazis, Angelos, Villa, Palmira, Barreiro, Pilar, Desco, Manuel and Ruiz-Cabello, Jesus
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. 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.
Reference:
A novel R-package graphic user interface for the analysis of metabonomic profiles. (Izquierdo-García, José L, Rodriguez, Ignacio, Kyriazis, Angelos, Villa, Palmira, Barreiro, Pilar, Desco, Manuel and Ruiz-Cabello, Jesus), In BMC bioinformatics, volume 10, 2009.
Bibtex Entry:
@article{izquierdo-garcia_novel_2009,
	title = {A novel {R}-package graphic user interface for the analysis of metabonomic profiles.},
	volume = {10},
	url = {http://www.biomedcentral.com/1471-2105/10/363},
	doi = {10.1186/1471-2105-10-363},
	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. 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.},
	language = {English},
	number = {1},
	journal = {BMC bioinformatics},
	author = {Izquierdo-García, José L and Rodriguez, Ignacio and Kyriazis, Angelos and Villa, Palmira and Barreiro, Pilar and Desco, Manuel and Ruiz-Cabello, Jesus},
	month = oct,
	year = {2009},
	pmid = {19874601},
	pmcid = {PMC2774703},
	note = {Publisher: BioMed Central},
	pages = {363}
}