ABI Innovation: A Systematic Computational Approach to Creating Libraries of High-Quality Mass Spectra for Unidentified Metabolites

北卡罗来纳大学夏洛特分校被授予一项开发计算工作流程的奖项，该工作流程将为未知代谢物创建高质量质谱库，这些代谢物在代谢组学研究中由质谱仪重复观察。代谢组学是一个发展迅速的组学领域。涉及代谢组中小分子代谢物的高通量鉴定和定量的研究。由于代谢组组成了对生物系统的正常运作至关重要的一系列化合物类别，代谢组学方法有望在许多生物学研究领域提供新的见解。最近的代谢组学研究得益于质谱学和色谱学的进步。这些进展使研究人员能够检测到许多以前无法检测到的代谢物。然而，这些化合物中有相当大一部分是未知的，需要一个新的计算基础设施来处理复杂的质谱学数据，并识别和表征这些代谢物。这个项目通过开发一种计算工作流程来解决这一需求，该工作流程将从许多样品中创建未知化合物的高质量质谱库。这些得到的文库将能够根据它们的光谱识别许多目前未被识别但通常被观察到的成分。同样重要的是，该工作流程将允许对代谢物进行更精确的量化，并随后对代谢谱进行差异分析。然后，可以对库中最具生物学意义的未知化合物进行进一步的结构阐明尝试。该项目将有助于博士后研究员和研究生在生物信息学方法方面的培训。PI将为一门研究生课程开发涵盖代谢组学、生物信息学方法的模块。为这门课程编写的材料也将在网上提供，并在北卡罗来纳大学夏洛特分校主办的非生物信息学研讨会上展示。

An award is made to the University of North Carolina at Charlotte to develop a computational workflowthat will create libraries of high-quality mass spectra for unknown metabolites that are observedrepeatedly by mass spectrometers in metabolomics studies. Metabolomics is a rapidly developing field of?omics? research concerned with the high-throughput identification and quantitation of small moleculemetabolites in the metabolome. Since the metabolome constitutes a wide array of compound classes thatare crucial for the normal functioning of a biological system, the metabolomics approach promises to offernew insights in many areas of biological investigation. Recent metabolomics research benefited greatlyfrom advances in mass spectrometry and chromatography. These advances allow researchers to detectmany metabolites that could not be detected previously. However, a sizable fraction of these compoundsare unknown and a new computational infrastructure is required for processing the complex massspectral data and identifying and characterizing these metabolites. This project addresses this need bydeveloping a computational workflow that will create libraries of high-quality mass spectra for unknowncompounds from many samples. These resulting libraries will enable the identification of many currentlyunidentified, but commonly observed components by their spectra. Equally important, the workflow willallow more precise quantitation of metabolites and subsequent differential analysis of metabolic profiles.The most biologically interesting unknown compounds in the library can then be subjected to furtherattempts at structure elucidation.The project will contribute to the training of postdoctoral fellows and graduate students in bioinformaticsmethods. The PI will develop modules covering metabolomics bioinformatics methods for a graduatecourse. Materials developed for the class will also be made available online and presented at abioinformatics workshop hosted at UNC-Charlotte.