(13)C NMR Metabolomics: INADEQUATE Network Analysis.
(13)C NMR Metabolomics: INADEQUATE Network Analysis.
复制标题
DOI：
10.1021/acs.analchem.5b00867
复制
发表时间：
2015-06-02
影响因子：
7.4
通讯作者：
Edison AS
中科院分区：
文献类型：
--
作者：
Clendinen CS;Pasquel C;Ajredini R;Edison AS
13C NMR 的许多优点常常被其固有的低灵敏度所掩盖。鉴于碳构成了大多数生物学相关分子的主链，13C NMR 可以直接测量这些化合物。像 INADEQUATE（令人难以置信的自然丰度双量子转移实验）这样的二维 13C-13C 相关实验是天然产物结构阐明的理想选择，并且在代谢组学分析方面具有巨大但尚未开发的潜力。我们演示了一种名为 INETA（不充分网络分析）的新半自动化方法，用于使用计算机不充分数据库对不充分数据集进行非目标分析。我们使用同位素标记的秀丽隐杆线虫混合物演示了这种方法。
The many advantages of 13C NMR are often overshadowed by its intrinsically low sensitivity. Given that carbon makes up the backbone of most biologically relevant molecules, 13C NMR offers a straightforward measurement of these compounds. Two-dimensional 13C-13C correlation experiments like INADEQUATE (incredible natural abundance double quantum transfer experiment) are ideal for the structural elucidation of natural products and have great but untapped potential for metabolomics analysis. We demonstrate a new and semi-automated approach called INETA (INADEQUATE network analysis) for the untargeted analysis of INADEQUATE datasets using an in silico INADEQUATE database. We demonstrate this approach using isotopically labeled Caenorhabditis elegans mixtures.