DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool

doi:10.1021/acs.jcim.3c01222

2024-02-27

PRE

Marjolein Oostrom

Sean Colby

Thomas Metz *

DOI：10.1021/acs.jcim.3c01222

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We report here the creation of a graphical user interface (GUI) for the Data Extraction for Integrated Multidimensional Spectrometry (DEIMoS) tool. DEIMoS is a Python package that processes data from high-dimensional mass spectrometry measurements. It is divided into several modules, each representing a data processing step such as peak detection, alignment, and tandem mass spectra extraction and deconvolution. The inputs for and outputs from DEIMoS can include millions of N-dimensional data points, which can be challenging to visualize in a way that is interactive, informative, and responsive. Here, we used the HoloViz Python data visualization stack, including DataShader and Param, to create an interactive visualization of the mass spectrometry data. We believe the GUI will increase the accessibility of DEIMoS and that the visualization methods could be useful for other open-source mass spectrometry tools.

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期刊

Journal of Chemical Information and Modeling

IF:

5.3

论文数:

9.2K

被引数:

4.0W

机构

Pacific Northwest National Laboratory

学者数:

9.0K

论文数: 6.3K

被引数: 14

united states department of energy (doe)

学者数:

11.3W

论文数: 9.6W

被引数: 246

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