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mzapy: An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass
Dylan Ross1, Aivett Bilbao1, Joon-Yong Lee1
1Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
Analytical Chemistry
|June 12, 2023
Summary
A new Python package, mzapy, simplifies the analysis of ion mobility spectrometry (IMS) data by providing efficient tools for data extraction and processing. This facilitates broader adoption of IMS in multiomics research.
Area of Science:
- Analytical Chemistry
- Computational Chemistry
- Bioinformatics
Background:
- Ion mobility spectrometry (IMS) data analysis is complex, hindering its full utilization.
- Existing computational tools are not optimized for the additional IMS dimension.
- A new data structure, MZA, was developed to simplify IMS data handling.
Purpose of the Study:
- To present mzapy, a Python package for efficient processing of mass spectrometry data, particularly for IMS data.
- To facilitate software development and broader adoption of the MZA data format.
- To provide essential utilities for IMS data analysis.
Main Methods:
- Developed mzapy, a Python package leveraging the MZA data structure (HDF5-based).
- Implemented core functionalities for data extraction, calibration, signal processing, peak finding, and plotting.
- Ensured minimal, standardized dependencies for broad compatibility.
Main Results:
- mzapy enables efficient extraction and processing of complex MS and IMS data.
- The package includes utilities for common data analysis tasks.
- Implemented in pure Python, mzapy is well-suited for multiomics applications.
Conclusions:
- mzapy significantly enhances the analysis of ion mobility spectrometry data.
- The package promotes faster software development and wider adoption of IMS in research.
- mzapy is a free, open-source tool with comprehensive documentation, supporting future extensions.
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