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: 全面可视化和探索 MS 质谱数据。

: Full-Depth Visualization and Exploration of MS Mass Spectrometry Data.

机构信息

PAPPSO, Université Paris-Saclay, INRAE, CNRS, AgroParisTech, GQE-Le Moulon, 91190 Gif-sur-Yvette, France.

出版信息

J Am Soc Mass Spectrom. 2021 Apr 7;32(4):1138-1141. doi: 10.1021/jasms.0c00402. Epub 2021 Mar 8.

Abstract

is a mass spectrometric data visualization and exploration software supporting only MS data that is aimed at proteomics scientists who do rarely require manual MS/MS data visualization and exploration (Rusconi, F. , , 2254-2259). In order to adapt it to new use cases in our facility and to widen its user base, was entirely rewritten with the main aim of implementing MS data support. Other feature additions were new data visualization and exploration methods, with an overhaul of the data plotting code to allow more flexible uses of mass data integration results. Further, the whole mass spectral data set can now be explored in a table view where the user may filter the data using a number of criteria that can be logically combined to pinpoint the smallest feature of interest. Ion mobility mass spectrometry is supported with specific data exploration and plotting. With , we provide a software program that will be of use to all mass spectrometrists, without restrictions on the field of endeavor, from pure chemistry to proteomics and metabolomics. As staff members of a mass spectrometry facility, we want to provide all users with a mass spectrometry data visualization and exploration software solution that frees them from the need to use closed-source vendor software. After conversion of the mass data to mzML, requires no proprietary software whatsoever. The reference implementation is version 7.0.0 or greater. The software, a detailed user manual, and video tutorials are available at http://www.msxpertsuite.org.

摘要

是一款支持仅 MS 数据的质谱数据可视化和探索软件,针对的是很少需要手动 MS/MS 数据可视化和探索的蛋白质组学科学家(Rusconi, F.,, 2254-2259)。为了使其适应我们设施中的新用例并扩大其用户基础, 完全重写,主要目的是实现 MS 数据支持。其他功能添加包括新的数据可视化和探索方法,以及对数据绘图代码的全面检修,以允许更灵活地使用质量数据集成结果。此外,现在可以在表视图中探索整个质谱数据集,用户可以使用多种标准对数据进行过滤,这些标准可以逻辑组合,以精确定位最感兴趣的最小特征。支持特定的离子淌度质谱数据探索和绘图。有了 ,我们提供了一个软件程序,将对所有质谱学家有用,不受从事领域的限制,从纯化学到蛋白质组学和代谢组学。作为质谱设施的工作人员,我们希望为所有用户提供一个质谱数据可视化和探索软件解决方案,使他们无需使用专有的供应商软件。将质量数据转换为 mzML 后, 不需要任何专有的软件。参考实现版本为 7.0.0 或更高版本。软件、详细的用户手册和视频教程可在 http://www.msxpertsuite.org 上获得。

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