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

Stephen E. Reichenbach, Visweswara Kottapalli, Mingtian Ni, Arvind Visvanathan

Research output: Contribution to journalArticle

48 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)263-269
Number of pages7
JournalJournal of Chromatography A
Volume1071
Issue number1-2
DOIs
StatePublished - Apr 15 2005

    Fingerprint

Keywords

  • Chemical analysis
  • Comprehensive two-dimensional gas chromatography
  • GC-MS interpretation
  • Gas chromatography
  • Mass spectrometry

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

Cite this