PyC2MC: An Open-Source Software Solution for Visualization and Treatment of High-Resolution Mass Spectrometry Data.
PyC2MC: An Open-Source Software Solution for Visualization and Treatment of High-Resolution Mass Spectrometry Data.
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PyC2MC：用于高分辨率质谱数据可视化和处理的开源软件解决方案。
DOI：
10.1021/jasms.2c00323
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发表时间：
2023
影响因子：
3.2
通讯作者：
C. Afonso
中科院分区：
文献类型：
--
作者：
Maxime Sueur;J. Maillard;Oscar Lacroix;C. Rüger;P. Giusti;H. Lavanant;C. Afonso
复杂的分子混合物几乎存在于所有的研究领域，如生物医学组学、石油组学和环境科学。通过部署高端仪器，对与这些领域相关的样品材料进行最先进的表征，可以收集大量的分子组成数据。一个已建立的技术平台是超高分辨率质谱仪，例如傅立叶变换质谱仪(FT-MS)。然而，FT-MS获取的海量数据往往导致数据处理和可视化的繁琐。对复杂基质的FT-MS分析可以很容易地得到具有10,000多个属性独特分子式的单一质谱图。存在复杂的软件解决方案来执行这些来自商业和非商业来源的处理和可视化尝试。然而，现有的应用程序有明显的缺点，例如只关注一种类型的图形表示，不能处理大型数据集，或者不能公开使用。在这方面，我们在国际复杂基质分子表征联合实验室(IC2MC)内开发了一个软件，名为《用于复杂基质分子表征的蟒蛇工具》(PyC2MC)。这款软件将是开源的，可以免费使用。PyC2MC是在Python3.9.7下编写的，它依赖于诸如Pandas、NumPy或SciPy等著名的库。它提供了一个在PyQt5下开发的图形用户界面。执行的两个选项，(1)带有预打包的可执行文件的用户友好的路线，或(2)通过Python解释器运行主Python脚本，确保了高度的适用性，同时也是社区进一步开发的开放特征。两者都可在GitHub平台(https://github.com/iC2MC/PyC2MC_viewer).)上使用
Complex molecular mixtures are encountered in almost all research disciplines, such as biomedical 'omics, petroleomics, and environmental sciences. State-of-the-art characterization of sample materials related to these fields, deploying high-end instrumentation, allows for gathering large quantities of molecular composition data. One established technological platform is ultrahigh-resolution mass spectrometry, e.g., Fourier-transform mass spectrometry (FT-MS). However, the huge amounts of data acquired in FT-MS often result in tedious data treatment and visualization. FT-MS analysis of complex matrices can easily lead to single mass spectra with more than 10,000 attributed unique molecular formulas. Sophisticated software solutions to conduct these treatment and visualization attempts from commercial and noncommercial origins exist. However, existing applications have distinct drawbacks, such as focusing on only one type of graphic representation, being unable to handle large data sets, or not being publicly available. In this respect, we developed a software, within the international complex matrices molecular characterization joint lab (IC2MC), named "python tools for complex matrices molecular characterization" (PyC2MC). This piece of software will be open-source and free to use. PyC2MC is written under python 3.9.7 and relies on well-known libraries such as pandas, NumPy, or SciPy. It is provided with a graphical user interface developed under PyQt5. The two options for execution, (1) a user-friendly route with a prepacked executable file or (2) running the main python script through a Python interpreter, ensure a high applicability but also an open characteristic for further development by the community. Both are available on the GitHub platform (https://github.com/iC2MC/PyC2MC_viewer).
影响因子：
48
作者：
Roest, Hannes L.;Sachsenberg, Timo;Kohlbacher, Oliver
通讯作者：
Kohlbacher, Oliver
影响因子：
4.3
作者：
C. Rüger;M. Sklorz;Theo Schwemer;R. Zimmermann
通讯作者：
C. Rüger;M. Sklorz;Theo Schwemer;R. Zimmermann