Optimization and joint modeling for peptide detection by tandem mass spectrometry

项目摘要/摘要 蛋白质是活细胞中的主要功能分子，串联质谱仪提供了最多 EFfi是以高通量方式研究蛋白质的有效手段。该提案旨在使用最先进的技术 从机器学习、统计学和自然语言处理领域的fi方法来提高我们的能力 理解大型串联质谱学数据集。我们的项目将集中在以下三个关键问题上 对这些数据的分析： 1.促进使用先前注释的光谱，以提高我们通过创建 将观察到的光谱与由理论光谱组成的数据库进行比较的混合搜索方案 和先前注释的光谱， 2.使EFfi能够有效和准确地检测含有翻译后modifi阳离子的多肽和 序列变体，以及 3.检测在质谱计中共碎裂的多组肽种类，从而引起 复杂的混合光谱。 每一个目标都将提高质谱学家科学、准确地识别和量化fi的能力 复杂混合物中的蛋白质。为了增加我们工作的影响力，我们将继续提供所有工具 作为自由软件。

Project Summary/Abstract Proteins are the primary functional molecules in living cells, and tandem mass spectrometry provides the most efficient means of studying proteins in a high-throughput fashion. The proposal aims to use state-of-the-art methods from the fields of machine learning, statistics, and natural language processing to improve our ability to make sense of large tandem mass spectrometry data sets. Our project will focus on three key problems in the analysis of such data: 1. facilitating the use of previously annotated spectra to improve our ability to annotate new spectra by creating a hybrid search scheme that compares an observed spectrum to a database comprised of theoretical spectra and previously annotated spectra, 2. enabling the efficient and accurate detection of peptides containing post-translational modifications and sequence variants, and 3. detecting sets of peptide species that are co-fragmented in the mass spectrometer and hence give rise to complex, mixture spectra. Each of these aims will improve the ability of mass spectrometrists to efficiently and accurately identify and quantify proteins in complex mixtures. To increase the impact of our work, we will continue to make all of our tools available as free software.