MetaboMiner – semi-automated identification of metabolites from 2D NMR spectra of complex biofluids

We describe a standalone graphics software tool, called MetaboMiner, which can be used to automatically or semi-automatically identify metabolites in complex biofluids from 2D NMR spectra. MetaboMiner is able to handle both 1H-1H total correlation spectroscopy (TOCSY) and 1H-13C heteronuclear single quantum correlation (HSQC) data. It identifies compounds by comparing 2D spectral patterns in the NMR spectrum of the biofluid mixture with specially constructed libraries containing reference spectra of ~500 pure compounds. Tests using a variety of synthetic and real spectra of compound mixtures showed that MetaboMiner is able to identify >80% of detectable metabolites from good quality NMR spectra.MetaboMiner is a freely available, easy-to-use, NMR-based metabolomics tool that facilitates automatic peak processing, rapid compound identification, and facile spectrum annotation from either 2D TOCSY or HSQC spectra. Using comprehensive reference libraries coupled with robust algorithms for peak matching and compound identification, the program greatly simplifies the process of metabolite identification in complex 2D NMR spectra.Metabolomics is a rapidly-growing field of "-omics" research concerned with the high-throughput comparison, identification and quantification of large numbers of metabolites in biological systems [1]. Metabolomics only became possible as a result of recent technology breakthroughs in small molecule separation, identification and quantification. These include advances in ultra-sensitive, ultra-precise mass spectrometry (MS), robotic, multi-dimensional NMR spectroscopy, and greatly improved HPLC and UPLC separation technologies [2]. While other techniques may be more sensitive or less expensive, NMR has emerged as an ideal platform for studying metabolites in biofluids. It is a rapid, highly precise, non-destructive, and quantitative technique that allows one to compare, identify and quantify a wide range of compounds without the need for prior compo