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)
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)
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DOI：
10.1007/s11306-011-0347-7
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发表时间：
2012-02-01
期刊：
影响因子：
3.6
通讯作者：
Viant, Mark R.
中科院分区：
文献类型：
--
作者：
Ludwig, Christian;Easton, John M.;Viant, Mark R.
为了解决代谢物组学数据分析中代谢物鉴定和定量的主要瓶颈，必须建立公共的低分子量代谢物核磁共振谱数据库。二维（2-D）H-1 J-分辨光谱法代表了一种流行的替代一维NMR方法，解决了复杂的代谢物混合物在两个频率维度上的高度重叠的信号特征。在这里，我们报告的设计，测量和策展，主要是一个数据库的2-D J-分辨NMR光谱。基于代谢途径中的重要性及其通过NMR的检测潜力选择代谢物，并在pH 6.6、7.0和7.4下制备用于分析。使用500 MHz光谱仪记录每种代谢产物的16个NMR光谱，包括1-D和2-D J-分辨光谱、不同的水抑制方法和不同的采集参数。由于溶解度有限、NMR信号质量差或污染，删除了一些代谢物，最终数据集由来自208种代谢物标准品的3328个NMR光谱组成。这些数据存储在专门构建的MySQL数据库（Birmingham Metabolite Library; BML-NMR）中，该数据库包含100多个单独的表格，并允许有效存储原始自由诱导衰变（FID），1-D和2-D NMR光谱和相关元数据。该数据库符合代谢组学标准倡议（MSI）认可的报告要求，并进行了一些必要的修改。图书馆数据可以通过自定义的网页界面（www.bml-nmr.org）自由访问和搜索。FID、NMR光谱和相关元数据可以根据新实施的MSI兼容XML模式下载。
Public databases of NMR spectra of low molecular weight metabolites must be constructed to remove the major bottleneck of metabolite identification and quantification in the analysis of metabolomics data. Two-dimensional (2-D) H-1 J-resolved spectroscopy represents a popular alternative to 1-D NMR methods, resolving the highly overlapped signals characteristic of complex metabolite mixtures across two frequency dimensions. Here we report the design, measurement and curation of, primarily, a database of 2-D J-resolved NMR spectra. Metabolites were selected based upon their importance within metabolic pathways and their detection potential by NMR, and prepared for analysis at pH 6.6, 7.0 and 7.4. Sixteen NMR spectra were recorded for each metabolite using a 500 MHz spectrometer, including 1-D and 2-D J-resolved spectra, different water suppression methods and different acquisition parameters. Some metabolites were removed due to limited solubility, poor NMR signal quality or contamination, and the final dataset comprised of 3328 NMR spectra arising from 208 metabolite standards. These data are housed in a purpose-built MySQL database (Birmingham Metabolite Library; BML-NMR) containing over 100 separate tables and allowing the efficient storage of raw free-induction-decays (FIDs), 1-D and 2-D NMR spectra and associated metadata. The database is compliant with the Metabolomics Standards Initiative (MSI) endorsed reporting requirements, with some necessary amendments. Library data can be accessed freely and searched through a custom written web interface (www.bml-nmr.org). FIDs, NMR spectra and associated metadata can be downloaded according to a newly implemented MSI-compatible XML schema.