Birmingham metabolite library : a publicly accessible database of 1-D 1H and 2-D 1H J-resolved NMR spectra of authentic metabolite standards (BML-NMR)

摘要: Public databases of NMR spectra low molecular weight metabolites must be constructed to remove the major bottleneck metabolite identification and quantification in analysis metabolomics data. Two-dimensional (2-D) 1H J-resolved spectroscopy represents a popular alternative 1-D methods, resolving highly overlapped signals characteristic complex mixtures across two frequency dimensions. Here we report design, measurement curation of, primarily, database 2-D spectra. Metabolites were selected based upon their importance within metabolic pathways detection potential by NMR, prepared for at pH 6.6, 7.0 7.4. Sixteen recorded each using 500 MHz spectrometer, including spectra, different water suppression methods acquisition parameters. Some removed due limited solubility, poor signal quality or contamination, final dataset comprised 3328 arising from 208 standards. These data are housed purpose-built MySQL (Birmingham Metabolite Library; BML-NMR) containing over 100 separate tables allowing efficient storage raw free-induction-decays (FIDs), associated metadata. The is compliant with Metabolomics Standards Initiative (MSI) endorsed reporting requirements, some necessary amendments. Library can accessed freely searched through custom written web interface (www.bml-nmr.org). FIDs, metadata downloaded according newly implemented MSI-compatible XML schema.