LC-IMS-MS Feature Finder. Detecting Multidimensional Liquid Chromatography, Ion Mobility, and Mass Spectrometry Features in Complex Datasets

Journal Article · Thu Sep 05 04:00:00 EDT 2013 · Bioinformatics, 29(21):2804-2805

DOI:https://doi.org/10.1093/bioinformatics/btt465· OSTI ID:1108127

Crowell, Kevin L. ^[1]; Slysz, Gordon W. ^[1]; Baker, Erin Shammel ^[1]; Lamarche, Brian L. ^[1]; Monroe, Matthew E. ^[1]; Ibrahim, Yehia M. ^[1]; Payne, Samuel H. ^[1]; Anderson, Gordon A. ^[1]; Smith, Richard D. ^[1]

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1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

We introduce a command line software application LC-IMS-MS Feature Finder that searches for molecular ion signatures in multidimensional liquid chromatography-ion mobility spectrometry-mass spectrometry (LC-IMS-MS) data by clustering deisotoped peaks with similar monoisotopic mass, charge state, LC elution time, and ion mobility drift time values. The software application includes an algorithm for detecting and quantifying co-eluting chemical species, including species that exist in multiple conformations that may have been separated in the IMS dimension.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1108127
• Report Number(s): PNNL-SA--95214; 40072; 47418; KP1601010
• Journal Information: Bioinformatics, 29(21):2804-2805, Journal Name: Bioinformatics, 29(21):2804-2805 Journal Issue: 21 Vol. 29; ISSN 1367-4803
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Environmental Molecular Sciences Laboratory