New Algorithms and Software for Mass Spectrometric Analysis of Intact Proteins and Complexes

完整的蛋白质和多蛋白质复合体代表两个最重要的水平 生物学中的组织，然而这些水平也是最难研究的。原生的 质谱学提供了一种观察蛋白质与配体的络合物的手段，其他 蛋白质和核酸。拟议的项目将构建新的算法和软件，以 完整的天然质谱图。具体地说，该项目将进一步开发蛋白质 Metrics完整的批量电荷去卷积软件，集成了多个信息通道 (同位素间距、共洗脱和电荷态)引入核心算法，从而使算法 可以处理各种质量范围内的复杂、低信噪比的质谱图 富足。该项目还将建立自动化软件，用于在数据产生时进行分析 通过质谱仪，命名和组织文件，并制作报告显示 不同细节层次的结果。该项目将支持许多有趣的应用程序， 包括小分子筛选、大分子药物可比性、药物动力学和 蛋白质/蛋白质和蛋白质/核酸结合。

Intact proteins and multi-protein complexes represent two of the most important levels of organization in biology, yet these levels are also some of the most difficult to study. Native mass spectrometry provides a means to observe proteins in complex with ligands, other proteins, and nucleic acids. The proposed project will build new algorithms and software for intact and native mass spectrometry. Specifically, the project will further develop Protein Metrics Intact Mass charge-deconvolution software, incorporating multiple information channels (isotope spacing, co-elution, and charge states) into the core algorithm, so that the algorithm can handle complex, low signal-to-noise mass spectra over a wide range of masses and abundances. The project will also build automation software for analyzing data as it is produced by mass spectrometry instruments, naming and organizing files, and producing reports showing results at several levels of detail. The project will enable a number of interesting applications, including small-molecule screening, large-molecule drug comparability, pharmacokinetics, and protein / protein and protein / nucleic acid binding.