TY - JOUR
T1 - Computer language for identifying chemicals with comprehensive two-dimensional gas chromatography and mass spectrometry
AU - Reichenbach, Stephen E.
AU - Kottapalli, Visweswara
AU - Ni, Mingtian
AU - Visvanathan, Arvind
N1 - Funding Information:
This work was supported by the National Science Foundation, Award 0312173.
PY - 2005/4/15
Y1 - 2005/4/15
N2 - This paper describes a language for expressing criteria for chemical identification with comprehensive two-dimensional gas chromatography paired with mass spectrometry (GC x GC-MS) and presents computer-based tools implementing the language. The Computer Language for Indentifying Chemicals (CLIC) allows expressions that describe rules (or constraints) for selecting chemical peaks or data points based on multi-dimensional chromatographic properties and mass spectral characteristics. CLIC offers chromatographic functions of retention times, functions of mass spectra, numbers for quantitative and relational evaluation, and logical and arithmetic operators. The language is demonstrated with the compound-class selection rules described by Welthagen et al. [W. Welthagen, J. Schnelle-Kreis, R. Zimmermann, J. Chromatogr. A 1019 (2003) 233-249]. A software implementation of CLIC provides a calculator-like graphical user-interface (GUI) for building and applying selection expressions. From the selection calculator, expressions can be used to select chromatographic peaks that meet the criteria or create selection chromatograms that mask data points inconsistent with the criteria. Selection expressions can be combined with graphical, geometric constraints in the retention-time plane as a powerful component for chemical identification with template matching or used to speed and improve mass spectrum library searches.
AB - This paper describes a language for expressing criteria for chemical identification with comprehensive two-dimensional gas chromatography paired with mass spectrometry (GC x GC-MS) and presents computer-based tools implementing the language. The Computer Language for Indentifying Chemicals (CLIC) allows expressions that describe rules (or constraints) for selecting chemical peaks or data points based on multi-dimensional chromatographic properties and mass spectral characteristics. CLIC offers chromatographic functions of retention times, functions of mass spectra, numbers for quantitative and relational evaluation, and logical and arithmetic operators. The language is demonstrated with the compound-class selection rules described by Welthagen et al. [W. Welthagen, J. Schnelle-Kreis, R. Zimmermann, J. Chromatogr. A 1019 (2003) 233-249]. A software implementation of CLIC provides a calculator-like graphical user-interface (GUI) for building and applying selection expressions. From the selection calculator, expressions can be used to select chromatographic peaks that meet the criteria or create selection chromatograms that mask data points inconsistent with the criteria. Selection expressions can be combined with graphical, geometric constraints in the retention-time plane as a powerful component for chemical identification with template matching or used to speed and improve mass spectrum library searches.
KW - Chemical analysis
KW - Comprehensive two-dimensional gas chromatography
KW - GC-MS interpretation
KW - Gas chromatography
KW - Mass spectrometry
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U2 - 10.1016/j.chroma.2004.08.125
DO - 10.1016/j.chroma.2004.08.125
M3 - Article
C2 - 15865202
AN - SCOPUS:16244372075
SN - 0021-9673
VL - 1071
SP - 263
EP - 269
JO - Journal of Chromatography A
JF - Journal of Chromatography A
IS - 1-2
ER -