Metabolomics

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PIXiE: An Algorithm for Automated Ion Mobility Arrival Time Extraction and Collision Cross Section Calculation using Global Data Association


ABSTRACT: Motivation: Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of that can then be used to create a reference library of CCS valuesinformation necessary to create a reference library containing accurate masses, DTIMS arrival times and CCSs for use in high throughput omics analyses. Results: We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software.

ORGANISM(S): Standard

SUBMITTER: Cameron Casey  

PROVIDER: ST000602 | MetabolomicsWorkbench | Mon Apr 03 00:00:00 BST 2017

REPOSITORIES: MetabolomicsWorkbench

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