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speaq / spectrum alignment and quantitation
Allows Nuclear Magnetic Resonance (NMR) spectroscopy data analysis. Speaq enables raw spectra alignment and quantitation but also an analysis based on features whereby the spectra are converted to peaks which are then grouped and turned into features. The underlying core paradigm is to efficiently summarize spectra with little user interaction, high speed and most importantly little loss of information whilst greatly reducing the dimensions of the data. The package can be combined with existing tools to improve performance.
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Facilitates Nuclear Magnetic Resonance (NMR) data processing by providing automated algorithms for processing series of spectra in a reproducible fashion. MetaboLab provides an intuitive software for metabolomics data processing and analysis. Specific metabolites in small regions of interest, where signals can be picked, can be displayed. A spectral library derived from publicly available databases facilitates the analysis of two-dimensional spectra. Mechanisms to account for overlapping signals by highlighting neighboring and ambiguous assignments are also included.
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