Unified and isomer-specific NMR metabolomics database for the accurate analysis of (13)C-(1)H HSQC spectra.
Unified and isomer-specific NMR metabolomics database for the accurate analysis of (13)C-(1)H HSQC spectra.
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DOI：
10.1021/cb5006382
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发表时间：
2015-02-20
影响因子：
4
通讯作者：
Brueschweiler, Rafael
中科院分区：
文献类型：
--
作者：
Bingol, Kerem;Li, Da-Wei;Bruschweiler-Li, Lei;Cabrera, Oscar A.;Megraw, Timothy;Zhang, Fengli;Brueschweiler, Rafael
介绍了一种新的代谢组学数据库和查询算法，用于分析13 C-1H HSQC光谱，该数据库统一了生物磁共振数据库（BMRB）和人类代谢组数据库（HMDB）中555种代谢物的NMR光谱信息。新的数据库，称为复杂混合物分析NMR（科尔马）13 C-1H HSQC数据库，可以通过一个交互式的，易于使用的网络界面查询。我们新的HSQC数据库单独处理属于同一代谢物的缓慢交换异构体，这允许在低密度异构体低于HSQC检测限的情况下改进查询。我们的新的数据库和查询Web服务器的性能与现有的Web服务器之一，特别是高复杂性的样品，包括从模式生物果蝇和大肠杆菌的代谢物混合物的光谱相比毫不逊色。对于这样的样品，我们的网络服务器具有平均高37%的准确性（真阳性率）和低82%的假阳性率，这使得它成为一个有用的工具，快速，准确地识别代谢物从13 C-1H HSQC光谱在自然丰度。该信息可以与来自2D TOCSY型光谱的NMR数据组合和验证，所述2D TOCSY型光谱提供HSQC光谱中不存在的连接性信息。
A new metabolomics database and query algorithm for the analysis of 13C–1H HSQC spectra is introduced, which unifies NMR spectroscopic information on 555 metabolites from both the Biological Magnetic Resonance Data Bank (BMRB) and Human Metabolome Database (HMDB). The new database, termed Complex Mixture Analysis by NMR (COLMAR) 13C–1H HSQC database, can be queried via an interactive, easy to use web interface at . Our new HSQC database separately treats slowly exchanging isomers that belong to the same metabolite, which permits improved query in cases where lowly populated isomers are below the HSQC detection limit. The performance of our new database and query web server compares favorably with the one of existing web servers, especially for spectra of samples of high complexity, including metabolite mixtures from the model organisms Drosophila melanogaster and Escherichia coli. For such samples, our web server has on average a 37% higher accuracy (true positive rate) and a 82% lower false positive rate, which makes it a useful tool for the rapid and accurate identification of metabolites from 13C–1H HSQC spectra at natural abundance. This information can be combined and validated with NMR data from 2D TOCSY-type spectra that provide connectivity information not present in HSQC spectra.
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影响因子：
14.9
作者：
Wishart DS;Knox C;Guo AC;Eisner R;Young N;Gautam B;Hau DD;Psychogios N;Dong E;Bouatra S;Mandal R;Sinelnikov I;Xia J;Jia L;Cruz JA;Lim E;Sobsey CA;Shrivastava S;Huang P;Liu P;Fang L;Peng J;Fradette R;Cheng D;Tzur D;Clements M;Lewis A;De Souza A;Zuniga A;Dawe M;Xiong Y;Clive D;Greiner R;Nazyrova A;Shaykhutdinov R;Li L;Vogel HJ;Forsythe I
通讯作者：
Forsythe I
通过二维外推时间零（1）H-（13）C HSQC（HSQC（0））同时定量和鉴定代谢物混合物中的单个化学物质。
影响因子：
15
作者：
Hu K;Westler WM;Markley JL
通讯作者：
Markley JL
TOCCATA：定制的碳总相关光谱NMR代谢组学数据库。
影响因子：
7.4
作者：
Bingol, Kerem;Zhang, Fengli;Bruschweiler-Li, Lei;Brueschweiler, Rafael
通讯作者：
Brueschweiler, Rafael
影响因子：
7.4
作者：
Chikayama, Eisuke;Sekiyama, Yasuyo;Kikuchi, Jun
通讯作者：
Kikuchi, Jun
影响因子：
7.4
作者：
Rai, Ratan Kumar;Tripathi, Pratima;Sinha, Neeraj
通讯作者：
Sinha, Neeraj