UltraMassExplorer: a browser-based application for the evaluation of high-resolution mass spectrometric data
UltraMassExplorer: a browser-based application for the evaluation of high-resolution mass spectrometric data
复制标题
DOI：
10.1002/rcm.8315
复制
发表时间：
2019-01-30
影响因子：
2
通讯作者：
Koch, Boris P.
中科院分区：
文献类型：
--
作者：
Leefmann, Tim;Frickenhaus, Stephan;Koch, Boris P.
高分辨率质谱（HRMS）具有高样品通量，已成为分析高度复杂样品的重要分析工具，数据处理已成为用户群体面临的主要挑战。在没有批处理自动化工具的情况下评估直接输注HRMS数据可能是分析管道中耗时的一步。因此，我们开发了一种新的基于浏览器的软件工具来处理HRMS数据。方法采用R编程语言编写UltraMassExplorer （UME）软件，采用shiny库构建图形用户界面。集成公式库搜索算法的性能使用HRMS数据进行了测试，这些数据来自对多达50种海洋溶解有机物提取物的分析。结果该软件支持中性、质子化或去质子化分子的校准质量列表的处理，质量可达700 Da，质量精度高
Rationale High-resolution mass spectrometry (HRMS) with high sample throughput has become an important analytical tool for the analysis of highly complex samples and data processing has become a major challenge for the user community. Evaluating direct-infusion HRMS data without automated tools for batch processing can be a time-consuming step in the analytical pipeline. Therefore, we developed a new browser-based software tool for processing HRMS data. Methods The software, named UltraMassExplorer (UME), was written in the R programming language using the shiny library to build the graphical user interface. The performance of the integrated formula library search algorithm was tested using HRMS data derived from analyses of up to 50 extracts of marine dissolved organic matter. Results The software supports the processing of lists of calibrated masses of neutral, protonated or deprotonated molecules, with masses of up to 700 Da and a mass accuracy