PIXiE

PIXiE extracts arrival times from drift tube ion mobility spectrometry–mass spectrometry (DTIMS-MS) data and computes collision cross sections (CCS) to support molecular characterization in high-throughput omics workflows.

Key Features:

• Automated Arrival Time Extraction: Extracts arrival times of molecules measured by DTIMS across multiple electric fields using automated data association.
• Collision Cross Section Calculation: Computes collision cross sections (CCS) for the extracted ions to aid molecular characterization and identification.
• High Throughput Capability: Processes large datasets typical of metabolomics and proteomics omics studies to support high-throughput workflows.
• Reference Library Creation: Generates accurate CCS values that can be used to build and expand CCS reference libraries for subsequent analyses.
• Validation and Reliability: Validated on endogenous metabolites and xenobiotics with CCS values aligning closely with those obtained from commercially available vendor software.

Scientific Applications:

• Metabolomics: Provides arrival times and CCS values to improve identification and quantification of metabolites in biological samples.
• Proteomics: Supplies CCS measurements for peptide and protein characterization within high-throughput proteomics workflows.
• Reference Library Development: Produces CCS entries for building comprehensive libraries to support future identification and comparative studies.

Methodology:

PIXiE employs a global data association algorithm to automate extraction of ion arrival times from DTIMS-MS measurements across multiple electric fields and computes collision cross sections (CCS) from the extracted arrival times.