skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. 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}
}