Spectral deconvolution software tools | NMR-based metabolomics data analysis
NMR spectroscopy has been an important tool for metabolomics although severe overlap of signals has limited the number of compounds, which can be unambiguously identified and quantified. Therefore, deconvolution of NMR spectra is one of the greatest challenges for NMR-based metabolomics.
An R package for estimating metabolite concentrations from Nuclear Magnetic Resonance spectral data using a specialised MCMC algorithm. BATMAN deconvolutes peaks from 1-dimensional NMR spectra, automatically assigns them to specific metabolites from a target list and obtains concentration estimates. The Bayesian model incorporates information on characteristic peak patterns of metabolites and is able to account for shifts in the position of peaks commonly seen in NMR spectra of biological samples. It applies a Markov Chain Monte Carlo (MCMC) algorithm to sample from a joint posterior distribution of the model parameters and obtains concentration estimates with reduced error compared with conventional numerical integration and comparable to manual deconvolution by experienced spectroscopists.
Facilitates improved compound identification using mass spectrometry (MS). RANSY/RAMSY is an application that reduces spectral interference and facilitates the identification of individual molecules in overlapped MS spectra. This method is designed to work using datasets that contain multiple MS spectra for the same metabolite. It can be applied for compound identification using different analytical platforms.
Provides a method that supports fully automated and quantitative nuclear magnetic resonance (NMR)-based metabolomics of complex mixtures. Bayesil was developed to divide the spectrum into small blocks and represents the sparse dependencies between these blocks. It then performs approximate inference over this model as a surrogate for spectral profiling, yielding the most probable metabolic profile.
Identifies metabolites in H-NMR spectra of complex mixtures. MetaboHunter is a web-server application based on two manually curated reference libraries. The software provides three distinct methods: (i) a scoring function, (ii) an iterative greedy selective approach and, (iii) selection approaches with a user adjustable chemical peak drift parameter. There are 4 functional views: (i) a Processing View, (ii) a Search Results View, (iii) a Plot View and, (iv) a Peaks Hit Map view.
Provides an interface for process, analyze and visualize 1D and 2D nuclear magnetic resonance (NMR) data. MatNMR is an extendable open source software which includes several modules that allows users to run various analysis such as spectral deconvolution or quadrupolar tensor fitting. Besides, it offers a viewer for 2D data providing 2D and 3D contour, surface and line plots in a wide range of formats and standards.