Leefmann Tim, Frickenhaus Stephan, Koch Boris P
Alfred-Wegener-Institut Helmholtz-Zentrum für Polar- und Meeresforschung, Am Handelshafen 12, 27570, Bremerhaven, Germany.
University of Applied Sciences, An der Karlstadt 8, 27568, Bremerhaven, Germany.
Rapid Commun Mass Spectrom. 2019 Jan 30;33(2):193-202. doi: 10.1002/rcm.8315.
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.
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.
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 <3 ppm. In the performance test, the number of assigned peaks per second increased with the number of submitted peaks and reached a maximum rate of 4745 assigned peaks per second.
UME offers a complete data evaluation pipeline comprising a fast molecular formula assignment algorithm allowing for the swift reanalysis of complete datasets, advanced filter functions and the export of data, metadata and publication-quality graphics. Unique to UME is a fast and interactive connection between data and their visual representation. UME provides a new platform enabling an increased transparency, customization, documentation and comparability of datasets.
具有高样品通量的高分辨率质谱（HRMS）已成为分析高度复杂样品的重要分析工具，而数据处理已成为用户群体面临的一项重大挑战。在没有用于批处理的自动化工具的情况下评估直接进样HRMS数据可能是分析流程中耗时的一步。因此，我们开发了一种用于处理HRMS数据的新型基于浏览器的软件工具。
该软件名为UltraMassExplorer（UME），使用R编程语言编写，并使用shiny库构建图形用户界面。使用源自多达50种海洋溶解有机物提取物分析的HRMS数据测试了集成分子式库搜索算法的性能。
该软件支持处理中性、质子化或去质子化分子的校准质量列表，质量上限为700 Da，质量准确度<3 ppm。在性能测试中，每秒分配的峰数随着提交的峰数增加而增加，最高达到每秒4745个分配峰的速率。
UME提供了一个完整的数据评估流程，包括一个快速的分子式分配算法，允许对完整数据集进行快速重新分析、高级过滤功能以及数据、元数据和出版质量图形的导出。UME独有的是数据与其可视化表示之间的快速交互式连接。UME提供了一个新平台，可提高数据集的透明度、定制性、文档记录和可比性。
