Integrated analytical and computer tools for structure elucidation in effect-directed analysis

  • Schymanski E
  • Bataineh M
  • Goss K
 et al. 
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Abstract

Identification of unknowns causing measured effects is a crucial step in effect-directed analysis (EDA), largely because of the complexity of the environmental extract, the large polarity range, the low concentrations, the presence of isomers and matrix interferences and the absence of authentic standards. Thus, the combination of chromatographic techniques with mass-spectrometric detection needs to be integrated with computer tools. In this review, we outline possible strategies to improve structure elucidation in EDA studies based on database searches and structure generation, including integration of classifiers. We discuss the strengths and the weaknesses of these strategies and areas for further research. © 2009 Elsevier Ltd. All rights reserved.

Author-supplied keywords

  • Chromatography
  • Classifier
  • Database search
  • Effect-directed analysis
  • Environmental analysis
  • Identification of unknowns
  • Linear solvation-energy relationship (LSER)
  • MODELKEY
  • Mass spectrometry
  • Structure elucidation

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