期刊
BIOINFORMATICS
卷 33, 期 17, 页码 2715-2722出版社
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btx305
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资金
- Laboratory Directed Research and Development (LDRD) program at the Pacific Northwest National Laboratory (PNNL)
- National Institute of Environmental Health Sciences of the National Institutes of Health [R01 ES022190]
- Department of Energy Office of Biological and Environmental Research Genomic Science Program under the PNNL Pan-omics Program
- U.S. Department of Energy (DOE) Office of Biological and Environmental Research
- DOE [DE-AC05-76RLO 1830]
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 data that can then be used to create a reference library of experimental CCS values 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.
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