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

完整蛋白质和多蛋白质复合物代表了两个最重要的水平， 组织在生物学中，但这些水平也是最难研究的。原生 质谱法提供了一种观察与配体复合的蛋白质的方法， 蛋白质和核酸。拟议的项目将建立新的算法和软件， 完整和天然质谱。具体而言，该项目将进一步开发蛋白质 完整的质量电荷反卷积软件，包含多个信息通道 （同位素间距，共洗脱，和电荷状态）到核心算法，使算法 可以处理复杂的，低信噪比的质谱在广泛的质量， 丰度。该项目还将建立自动化软件，用于分析数据，因为它是生产 通过质谱仪器，命名和组织文件，并产生报告， 在几个细节层次上的结果。该项目将启用一些有趣的应用程序， 包括小分子筛选、大分子药物可比性、药代动力学和 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.