The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis.

@article{Schymanski2008TheUO,
  title={The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis.},
  author={Emma L Schymanski and Cornelia Meinert and Markus Meringer and Werner Brack},
  journal={Analytica chimica acta},
  year={2008},
  volume={615 2},
  pages={136-47}
}
Structure generation and mass spectral classifiers have been incorporated into a new method to gain further information from low-resolution GC-MS spectra and subsequently assist in the identification of toxic compounds isolated using effect-directed fractionation. The method has been developed for the case where little analytical information other than the mass spectrum is available, common, for example, in effect-directed analysis (EDA), where further interpretation of the mass spectra is… CONTINUE READING

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