The volatile compound BinBase mass spectral database.
The volatile compound BinBase mass spectral database.
复制标题
DOI：
10.1186/1471-2105-12-321
复制
发表时间：
2011-08-04
影响因子：
3
通讯作者：
Fiehn O
中科院分区：
文献类型：
--
作者：
Skogerson K;Wohlgemuth G;Barupal DK;Fiehn O
挥发性化合物包括具有广泛来源和功能的不同化学基团。这些化合物来源于许多生物体中次级代谢的主要途径，在植物和动物界的化学生态学中起着重要作用。在过去的几十年中，采样方法和仪器分析复杂的挥发性混合物已经改善，但是，设计和实施的数据库工具，处理和存储复杂的数据集已经落后。挥发性化合物BinBase（vocBinBase）是一个自动化的峰注释和数据库系统，用于分析复杂挥发性混合物的GC-TOF-MS数据。vocBinBase DB是先前报告的代谢物BinBase软件的扩展，开发用于跟踪和鉴定衍生代谢物。BinBase算法使用来自Leco ChromaTOF软件的去卷积光谱和峰元数据（保留指数、独特离子、光谱相似性、峰信噪比和峰纯度），并使用具有严格阈值的多层过滤系统注释峰。vocBinBase算法分配数据库中存在的化合物的身份。挥发性化合物的归属得到了亚当斯质谱保留指数库的支持，该库包含2,000多种植物衍生的挥发性化合物。vocBinBase中没有发现的新分子会使用严格的质谱和实验标准自动添加。用户可以获得带有完整注释的数据表，其中包含所有挥发性化合物的定量信息，用于可能包含数千个色谱图的研究。vocBinBase数据库也可以在不同的研究中查询，目前包括从3，435个样品（18个物种）的170万个去卷积质谱生成的1，537个独特质谱。根据CC-BY协议（http：//www.example.com），可免费下载带有保留指数和挥发性特征的质谱。vocbinbase.fiehnlab.ucdavis.edu BinBase数据库算法已成功修改，以允许跟踪和识别复杂混合物中的挥发性化合物。该数据库能够注释大型数据集（数百至数千个样本），非常适合研究间比较，如化学分类学研究。这种新的挥发性化合物数据库工具适用于从化学生态学到人类健康的研究领域。根据LGPL 2.0许可协议，BinBase源代码可以在http://binbase.sourceforge.net/上免费获得。
Volatile compounds comprise diverse chemical groups with wide-ranging sources and functions. These compounds originate from major pathways of secondary metabolism in many organisms and play essential roles in chemical ecology in both plant and animal kingdoms. In past decades, sampling methods and instrumentation for the analysis of complex volatile mixtures have improved; however, design and implementation of database tools to process and store the complex datasets have lagged behind. The volatile compound BinBase (vocBinBase) is an automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures. The vocBinBase DB is an extension of the previously reported metabolite BinBase software developed to track and identify derivatized metabolites. The BinBase algorithm uses deconvoluted spectra and peak metadata (retention index, unique ion, spectral similarity, peak signal-to-noise ratio, and peak purity) from the Leco ChromaTOF software, and annotates peaks using a multi-tiered filtering system with stringent thresholds. The vocBinBase algorithm assigns the identity of compounds existing in the database. Volatile compound assignments are supported by the Adams mass spectral-retention index library, which contains over 2,000 plant-derived volatile compounds. Novel molecules that are not found within vocBinBase are automatically added using strict mass spectral and experimental criteria. Users obtain fully annotated data sheets with quantitative information for all volatile compounds for studies that may consist of thousands of chromatograms. The vocBinBase database may also be queried across different studies, comprising currently 1,537 unique mass spectra generated from 1.7 million deconvoluted mass spectra of 3,435 samples (18 species). Mass spectra with retention indices and volatile profiles are available as free download under the CC-BY agreement (http://vocbinbase.fiehnlab.ucdavis.edu). The BinBase database algorithms have been successfully modified to allow for tracking and identification of volatile compounds in complex mixtures. The database is capable of annotating large datasets (hundreds to thousands of samples) and is well-suited for between-study comparisons such as chemotaxonomy investigations. This novel volatile compound database tool is applicable to research fields spanning chemical ecology to human health. The BinBase source code is freely available at http://binbase.sourceforge.net/ under the LGPL 2.0 license agreement.
登录
查看更多内容
影响因子：
3.6
作者：
Robroeks, Charlotte M. H. H. T.;van Berkel, Joep J. B. N.;Dompeling, Edward
通讯作者：
Dompeling, Edward
影响因子：
7.4
作者：
Lommen, Arjen
通讯作者：
Lommen, Arjen
DOI：
10.1021/ci970437z
发表时间：
1998-05-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Flower, DR
通讯作者：
Flower, DR
影响因子：
7.4
作者：
Kind, Tobias;Wohlgemuth, Gert;Lee, Do Yup;Lu, Yun;Palazoglu, Mine;Shahbaz, Sevini;Fiehn, Oliver
通讯作者：
Fiehn, Oliver
影响因子：
11.4
作者：
Laothawornkitkul, Jullada;Moore, Jason P.;Paul, Nigel D.
通讯作者：
Paul, Nigel D.