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Updated: Mar 2, 2026

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments

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Published on: January 20, 2022

PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using

Jian Ma¹, Cameron P Casey¹, Xueyun Zheng¹

¹Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA.

Bioinformatics (Oxford, England)

|May 16, 2017

Summary

This summary is machine-generated.

A new algorithm, PIXiE, automatically extracts arrival times and calculates collisional cross sections (CCS) from drift tube ion mobility spectrometry-mass spectrometry data. This enables the creation of reference libraries for high-throughput omics analyses.

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Area of Science:

Analytical Chemistry
Biochemistry
Computational Biology

Background:

High-throughput omics workflows increasingly utilize drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS).
Processing the large datasets generated by DTIMS-MS requires advanced informatics approaches.
Accurate collisional cross section (CCS) data is crucial for molecular identification and quantification in omics studies.

Purpose of the Study:

To develop an automated algorithm for extracting arrival times and calculating CCS values from DTIMS-MS data.
To introduce the PNNL Ion Mobility Cross Section Extractor (PIXiE) software tool.
To facilitate the creation of experimental CCS reference libraries for high-throughput omics.

Main Methods:

Development of the PNNL Ion Mobility Cross Section Extractor (PIXiE) algorithm.
Automated extraction of molecular arrival times across multiple electric fields in DTIMS-MS.
Calculation of CCS values using the extracted arrival time data.

Main Results:

PIXiE successfully extracted arrival times and calculated CCS values for metabolites and xenobiotics.
The CCS values generated by PIXiE were comparable to those obtained using commercial vendor software.
Demonstrated the utility of PIXiE for generating experimental CCS data.

Conclusions:

PIXiE provides an automated and reliable method for CCS determination in DTIMS-MS.
The open-source availability of PIXiE promotes its adoption in omics research.
PIXiE contributes to building comprehensive CCS libraries for enhanced molecular analysis.