■代谢组学是系统中所有代谢物的同时测定。尽管在该领域取得了重大进展,化合物鉴定仍然是一个挑战。感兴趣的化合物类别的先验知识可以改善代谢物鉴定。激素是一种小的信号分子,协调运作,指导发展的各个方面,在生命系统中的功能和繁殖,这也构成了环境污染物的挑战。激素在组织中的含量本来就很低,以多种形式储存,并迅速动员起来,以应对刺激,使它们难以衡量,识别和量化。
■对已知的激素进行了深入的文献综述,它们的前体,植物中的代谢物和缀合物生成数据库,并开发了一个RShiny应用程序,以实现基于网络的数据库搜索。在Retip中开发了伴随的液相色谱-质谱(LC-MS)方案,其具有保留时间预测。14个植物代谢组学研究的荟萃分析用于验证。
■我们开发了HormonomicsDB,一种工具,可用于查询非目标质谱(MS)数据集与数据库的200多种已知激素,它们的前体和代谢物。协议包括样品制备,分析,数据处理和激素注释,旨在最大程度地减少不稳定激素的降解。工厂系统使用模型来说明工作流程以及数据采集和解释。使用普通溶剂系统将分析条件标准化为30分钟的分析时间,以使具有MS基础知识的研究人员易于转移。合成生物转化的结合使得能够预测新的代谢物。
■HormonomicsDB适用于具有兼容色谱柱和缓冲系统的任何基于LC-MS的系统,能够在多种样品中表征已知的激素,和假说的产生,以揭示对激素信号网络的已知见解。
UNASSIGNED: Metabolomics is the simultaneous determination of all metabolites in a system. Despite significant advances in the field, compound identification remains a challenge. Prior knowledge of the compound classes of interest can improve metabolite identification. Hormones are a small signaling molecules, which function in coordination to direct all aspects of development, function and reproduction in living systems and which also pose challenges as environmental contaminants. Hormones are inherently present at low levels in tissues, stored in many forms and mobilized rapidly in response to a stimulus making them difficult to measure, identify and quantify.
UNASSIGNED: An in-depth literature review was performed for known hormones, their precursors, metabolites and conjugates in plants to generate the database and an RShiny App developed to enable web-based searches against the database. An accompanying liquid chromatography - mass spectrometry (LC-MS) protocol was developed with retention time prediction in Retip. A meta-analysis of 14 plant metabolomics studies was used for validation.
UNASSIGNED: We developed HormonomicsDB, a tool which can be used to query an untargeted mass spectrometry (MS) dataset against a database of more than 200 known hormones, their precursors and metabolites. The protocol encompasses sample preparation, analysis, data processing and hormone annotation and is designed to minimize degradation of labile hormones. The plant system is used a model to illustrate the workflow and data acquisition and interpretation. Analytical conditions were standardized to a 30 min analysis time using a common solvent system to allow for easy transfer by a researcher with basic knowledge of MS. Incorporation of synthetic biotransformations enables prediction of novel metabolites.
UNASSIGNED: HormonomicsDB is suitable for use on any LC-MS based system with compatible column and buffer system, enables the characterization of the known hormonome across a diversity of samples, and hypothesis generation to reveal knew insights into hormone signaling networks.