高分辨质谱代谢组学数据的 Van Krevelen 图可视化，使用 OpenVanKrevelen。
Van Krevelen diagram visualization of high resolution-mass spectrometry metabolomics data with OpenVanKrevelen.
机构信息
Microbial and Plant Genomics Institute and the Departments of Horticultural Science and Plant and Microbial Biology, University of Minnesota, Twin Cities, 1970 Folwell Avenue, St. Paul, MN, USA.
出版信息
Metabolomics. 2018 Mar 6;14(4):48. doi: 10.1007/s11306-018-1343-y.
INTRODUCTION
Van Krevelen (VK) diagrams provide a promising but uncommon solution to a number of challenges associated with the visualization of metabolomics data. VK diagrams are created by plotting H:C ratios against O:C ratios of the compounds in a chemical mixture.
OBJECTIVES
The aim of this manuscript is to present an open-source software tool and reference map that we have developed to make VK diagrams for visualization of metabolomics data.
METHODS
Software was created with a prompt-driven command line user interface and was written using Python 2.7. We empirically derived an accompanying map by plotting where compounds from seven biomolecule types fall within the VK plot space.
RESULTS
We've created an easy to use, open source software tool named OpenVanKrevelen for making a range of VK diagrams that is available on GitHub: https://github.com/HegemanLab/VanKrevelenLocal . The empirical mapping approach has produced several improvements from previously published maps.
CONCLUSIONS
OpenVanKrevelen provides the metabolomics community with access to a new tool for visualization of complex metabolomics datasets.
简介
范克里夫（VK）图为解决与代谢组学数据可视化相关的许多挑战提供了一种有前途但不常见的解决方案。VK 图是通过绘制化合物混合物中 H:C 比与 O:C 比来创建的。
目的
本手稿的目的是介绍我们开发的一种开源软件工具和参考图，用于制作 VK 图以可视化代谢组学数据。
方法
软件采用提示驱动的命令行用户界面创建，并使用 Python 2.7 编写。我们通过绘制七种生物分子类型的化合物在 VK 图空间中的位置，得出了一个附带的地图。
结果
我们创建了一个名为 OpenVanKrevelen 的易于使用的开源软件工具，用于制作各种 VK 图，可在 GitHub 上获得：https://github.com/HegemanLab/VanKrevelenLocal。经验性映射方法与以前发表的图谱相比有了一些改进。
结论
OpenVanKrevelen 为代谢组学社区提供了一种新的工具，用于可视化复杂的代谢组学数据集。
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