MetaboLab - advanced NMR data processing and analysis for metabolomics

Background Despite wide-spread use of Nuclear Magnetic Resonance (NMR) in metabolomics for the analysis of biological samples there is a lack of graphically driven, publicly available software to process large one and two-dimensional NMR data sets for statistical analysis. Results Here we present Me...

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Vydáno v:BMC bioinformatics Ročník 12; číslo 1; s. 366
Hlavní autoři: Ludwig, Christian, Günther, Ulrich L
Médium: Journal Article
Jazyk:angličtina
Vydáno: London BioMed Central 13.09.2011
BioMed Central Ltd
Springer Nature B.V
BMC
Témata:
Algorithms
Bioinformatics
Biological analysis
Biological samples
Biomedical and Life Sciences
Computational Biology/Bioinformatics
Computer Appl. in Life Sciences
Data processing
Humans
Life Sciences
Magnetic Resonance Spectroscopy
Metabolites
Metabolomics - methods
Methodology
Methodology Article
Microarrays
NMR
Nuclear magnetic resonance
Proteomics
Software
Statistical analysis
United Kingdom
Nuclear Magnetic Resonance Spectrum
Baseline Point
Nuclear Magnetic Resonance
Nuclear Magnetic Resonance Data
Phase Correction
ISSN:1471-2105, 1471-2105
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Shrnutí:Background Despite wide-spread use of Nuclear Magnetic Resonance (NMR) in metabolomics for the analysis of biological samples there is a lack of graphically driven, publicly available software to process large one and two-dimensional NMR data sets for statistical analysis. Results Here we present MetaboLab, a MATLAB based software package that facilitates NMR data processing by providing automated algorithms for processing series of spectra in a reproducible fashion. A graphical user interface provides easy access to all steps of data processing via a script builder to generate MATLAB scripts, providing an option to alter code manually. The analysis of two-dimensional spectra ( 1 H, 13 C-HSQC spectra) is facilitated by the use of a spectral library derived from publicly available databases which can be extended readily. The software allows to display specific metabolites in small regions of interest where signals can be picked. To facilitate the analysis of series of two-dimensional spectra, different spectra can be overlaid and assignments can be transferred between spectra. The software includes mechanisms to account for overlapping signals by highlighting neighboring and ambiguous assignments. Conclusions The MetaboLab software is an integrated software package for NMR data processing and analysis, closely linked to the previously developed NMRLab software. It includes tools for batch processing and gives access to a wealth of algorithms available in the MATLAB framework. Algorithms within MetaboLab help to optimize the flow of metabolomics data preparation for statistical analysis. The combination of an intuitive graphical user interface along with advanced data processing algorithms facilitates the use of MetaboLab in a broader metabolomics context.
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ISSN:1471-2105
1471-2105
DOI:10.1186/1471-2105-12-366