Computer language for identifying chemicals with comprehensive two-dimensional gas chromatography and mass spectrometry

• Published in: Journal of Chromatography A Vol. 1071; no. 1; pp. 263 - 269
• Main Authors: Reichenbach, Stephen E., Kottapalli, Visweswara, Ni, Mingtian, Visvanathan, Arvind
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 15.04.2005; Elsevier
• Subjects: Analytical chemistry; Chemical analysis; Chemistry; Chromatographic methods and physical methods associated with chromatography; Comprehensive two-dimensional gas chromatography; Exact sciences and technology; Gas chromatographic methods; Gas chromatography; Gas Chromatography-Mass Spectrometry - methods; GC–MS interpretation; Mass spectrometry; Programming Languages; Gas chromatography; Chemical analysis; GC–MS interpretation; Comprehensive two-dimensional gas chromatography; Mass spectrometry; Two dimensional chromatography; Computer language; Multicomponent mixture; Coupled method; Benzene derivatives; Identification; Naphthalene derivatives; Qualitative analysis; GC-MS interpretation; Computer aid; Information interpretation
• ISSN: 0021-9673
• DOI: 10.1016/j.chroma.2004.08.125

This paper describes a language for expressing criteria for chemical identification with comprehensive two-dimensional gas chromatography paired with mass spectrometry (GC × 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.