LC-IMS-MS Feature Finder. Detecting Multidimensional Liquid Chromatography, Ion Mobility, and Mass Spectrometry Features in Complex Datasets
Abstract
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.
- Authors:
-
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1108127
- Report Number(s):
- PNNL-SA-95214
Journal ID: ISSN 1367-4803; 40072; 47418; KP1601010
- DOE Contract Number:
- AC05-76RL01830
- Resource Type:
- Journal Article
- Journal Name:
- Bioinformatics, 29(21):2804-2805
- Additional Journal Information:
- Journal Volume: 29; Journal Issue: 21; Journal ID: ISSN 1367-4803
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Environmental Molecular Sciences Laboratory
Citation Formats
Crowell, Kevin L., Slysz, Gordon W., Baker, Erin Shammel, Lamarche, Brian L., Monroe, Matthew E., Ibrahim, Yehia M., Payne, Samuel H., Anderson, Gordon A., and Smith, Richard D. LC-IMS-MS Feature Finder. Detecting Multidimensional Liquid Chromatography, Ion Mobility, and Mass Spectrometry Features in Complex Datasets. United States: N. p., 2013.
Web. doi:10.1093/bioinformatics/btt465.
Crowell, Kevin L., Slysz, Gordon W., Baker, Erin Shammel, Lamarche, Brian L., Monroe, Matthew E., Ibrahim, Yehia M., Payne, Samuel H., Anderson, Gordon A., & Smith, Richard D. LC-IMS-MS Feature Finder. Detecting Multidimensional Liquid Chromatography, Ion Mobility, and Mass Spectrometry Features in Complex Datasets. United States. https://doi.org/10.1093/bioinformatics/btt465
Crowell, Kevin L., Slysz, Gordon W., Baker, Erin Shammel, Lamarche, Brian L., Monroe, Matthew E., Ibrahim, Yehia M., Payne, Samuel H., Anderson, Gordon A., and Smith, Richard D. 2013.
"LC-IMS-MS Feature Finder. Detecting Multidimensional Liquid Chromatography, Ion Mobility, and Mass Spectrometry Features in Complex Datasets". United States. https://doi.org/10.1093/bioinformatics/btt465.
@article{osti_1108127,
title = {LC-IMS-MS Feature Finder. Detecting Multidimensional Liquid Chromatography, Ion Mobility, and Mass Spectrometry Features in Complex Datasets},
author = {Crowell, Kevin L. and Slysz, Gordon W. and Baker, Erin Shammel and Lamarche, Brian L. and Monroe, Matthew E. and Ibrahim, Yehia M. and Payne, Samuel H. and Anderson, Gordon A. and Smith, Richard D.},
abstractNote = {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.},
doi = {10.1093/bioinformatics/btt465},
url = {https://www.osti.gov/biblio/1108127},
journal = {Bioinformatics, 29(21):2804-2805},
issn = {1367-4803},
number = 21,
volume = 29,
place = {United States},
year = {Thu Sep 05 00:00:00 EDT 2013},
month = {Thu Sep 05 00:00:00 EDT 2013}
}
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