Data-Driven Software to Automate Top-Down Mass Spectrometry of Large Molecules

项目总结 通过自上而下的质谱学分析完整的蛋白质，可以直接测量特定的 驱动生物过程、疾病和蛋白质治疗的序列和翻译后修饰 属性。尽管自上而下的质谱学在蛋白质分析方面具有潜力，但获得高质量的 高质量的数据，然后解释数据需要大量的专业知识和时间，从而产生了相当大的障碍 无论是专家还是该领域的新手。该项目旨在开发第一个商业软件来缓解这一问题 收购负担，工作流可自动执行获取最佳自上而下数据的流程、搜索 这些数据是实时的，并用新的参数更新仪器，以最大限度地提高蛋白质特性。 在这个项目中，将实施新的检测和识别海量特征的过程。战略将 还旨在指导仪器通过数据驱动的更新来收集高质量的碎片数据 到碎片设置。还将专门为生物制品和其他大分子制定策略。 最后，数据将通过旨在简化和简化数据解释的交互式视觉呈现给用户。 总的来说，新的软件平台将极大地改进自上而下的质谱学 可以获取数据，从而获得更高效和有效的蛋白质表征。

PROJECT SUMMARY Analysis of intact proteins by top-down mass spectrometry enables direct measurement of the specific sequences and posttranslational modifications that drive biological processes, disease, and protein therapeutic attributes. Despite the potential that top-down mass spectrometry has for protein analytics, acquiring high- quality data and then interpreting the data requires significant expertise and time, producing a sizable barrier to both experts and those new to the field. This project aims to develop the first commercial software to ease this acquisition burden, with workflows that automate the process of acquiring optimal top-down data, searching this data in real-time, and updating the instrument with new parameters to maximize protein characterization. In this project, new processes for detecting and identifying mass features will be implemented. Strategies will also be designed to direct the instrument in collecting high-quality fragmentation data with data-driven updates to fragmentation settings. Strategies will also be specially developed for biologics and other large molecules. Lastly, data will be presented to users via interactive visuals intended to simplify and ease data interpretation. Collectively, the new software platform will provide great improvements to how top-down mass spectrometry data can be acquired, leading to more efficient and effective protein characterization.