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Izquierdo-García, Jose L. and Rodriguez, Ignacio and Kyriazis, Angelos and Villa, Palmira and Barreiro Elorza, Pilar and Desco, Manuel and Ruiz Cabello Osuna, Jesus Maria (2009). A novel R-package graphic user interface for the analysis of metabonomic profiles. "BMC Informatics", v. 10 ; pp. 1-10. ISSN 1471-2105. https://doi.org/10.1186/1471-2105-10-363.
Title: | A novel R-package graphic user interface for the analysis of metabonomic profiles |
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Author/s: |
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Item Type: | Article |
Título de Revista/Publicación: | BMC Informatics |
Date: | October 2009 |
ISSN: | 1471-2105 |
Volume: | 10 |
Subjects: | |
Faculty: | E.T.S.I. Agrónomos (UPM) [antigua denominación] |
Department: | Ingeniería Rural [hasta 2014] |
Creative Commons Licenses: | Recognition - No derivative works - Non commercial |
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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.
Item ID: | 5026 |
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DC Identifier: | https://oa.upm.es/5026/ |
OAI Identifier: | oai:oa.upm.es:5026 |
DOI: | 10.1186/1471-2105-10-363 |
Official URL: | http://www.biomedcentral.com/1471-2105/10/363 |
Deposited by: | Memoria Investigacion |
Deposited on: | 19 Nov 2010 08:59 |
Last Modified: | 20 Apr 2016 14:00 |