NMR spectroscopy is one of the most widely used methods for analytical measurement of metabolic profiles in systems particularly because of its reliability, reproducibility, speed and low cost. By definition, metabolomics is a comprehensive qualitative and quantitative study of small molecules composition of organisms. However, due to recent analytical and computational advances, metabolomics, as is now known, is an increasingly popular approach for monitoring multi-parametric responses in complex biological systems with applications ranging from the analysis of unicellular samples all the way to the analysis of complex systems such as plants and mammals. High throughput metabolic profiling has been performed for over 40 years on tissue extracts and biofluids. Compared to other published and freely accessible metabolomics tools, MetaboHunter implements three efficient methods to search for metabolites in manually curated data from two reference libraries. MetaboHunter is a freely accessible, easy to use and user friendly 1H-NMR-based web server application that provides efficient data input and pre-processing, flexible parameter settings, fast and automatic metabolite fingerprinting and results visualization via intuitive plotting and compound peak hit maps. This work also suggests that better scoring functions improve by more than 30% the performance of MetaboHunter's metabolite identification methods. Tests using a variety of synthetic and experimental spectra of single and multi metabolite mixtures show that MetaboHunter is able to identify, in average, more than 80% of detectable metabolites from spectra of synthetic mixtures and more than 50% from spectra corresponding to experimental mixtures. The assignment is performed using as reference libraries manually curated data from two major publicly available databases of NMR metabolite standard measurements (HMDB and MMCD). MetaboHunter provides methods for automatic metabolite identification based on spectra or peak lists with three different search methods and with possibility for peak drift in a user defined spectral range. We introduce a web server application, called MetaboHunter, which can be used for automatic assignment of 1H-NMR spectra of metabolites. The need for automatic tools to facilitate and further improve the accuracy of such tasks, while using increasingly larger reference spectral libraries becomes a priority of current metabolomics research. However, the accurate identification of individual compounds is still a challenging task, particularly in spectral regions with higher peak densities. One-dimensional 1H-NMR spectroscopy is widely used for high-throughput characterization of metabolites in complex biological mixtures.
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