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首页> 外文期刊>Phytochemistry >RIKEN tandem mass spectral database (ReSpect) for phytochemicals: A plant-specific MS/MS-based data resource and database
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RIKEN tandem mass spectral database (ReSpect) for phytochemicals: A plant-specific MS/MS-based data resource and database

机译：理化学串联质谱数据库（ReSpect）：植物特定的基于MS / MS的数据资源和数据库

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摘要

The fragment pattern analysis of tandem mass spectrometry (MS/MS) has long been used for the structural characterization of metabolites. The construction of a plant-specific MS/MS data resource and database will enable complex phytochemical structures to be narrowed down to candidate structures. Therefore, a web-based database of MS/MS data pertaining to phytochemicals was developed and named ReSpect (RIKEN tandem mass spectral database). Of the 3595 metabolites in ReSpect, 76% were derived from 163 literature reports, whereas the rest was obtained from authentic standards. As a main web application of ReSpect, a fragment search was established based on only the m/z values of query data and records. The confidence levels of the annotations were managed using the MS/MS fragmentation association rule, which is an algorithm for discovering common fragmentations in MS/MS data. Using this data resource and database, a case study was conducted for the annotation of untargeted MS/MS data that were selected after quantitative trait locus analysis of the accessions (Gifu and Miyakojima) of a model legume Lotus japonicus. In the case study, unknown metabolites were successfully narrowed down to putative structures in the website.
机译：串联质谱（MS / MS）的碎片模式分析长期以来一直用于代谢物的结构表征。特定于工厂的MS / MS数据资源和数据库的构建将使复杂的植物化学结构可以缩小到候选结构。因此，开发了一个基于Web的植物化学相关MS / MS数据数据库，并将其命名为ReSpect（RIKEN串联质谱数据库）。在ReSpect中的3595种代谢产物中，有76％来自163篇文献报告，而其余的则来自真实的标准品。作为ReSpect的主要Web应用程序，仅基于查询数据和记录的m / z值建立了片段搜索。使用MS / MS碎片关联规则管理注释的置信度，该规则是一种用于发现MS / MS数据中常见碎片的算法。使用此数据资源和数据库，进行了案例研究，以注释未定目标的MS / MS数据，这些数据是在对模型豆科植物日本j的种质（岐阜和宫古岛）的定量性状基因座分析后选择的。在案例研究中，未知代谢物已成功地缩小到网站中的假定结构。

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