Fragmentation Trees for Automated de novo Interpretation of Impure Electron Ionization Spectra from Gas Chromatographic Complex Mixture Analysis—Chemical Deconvolution
Poster Jun 12, 2015
Kevin Siek, Vasily Makarov, Viatcheslav Artaev, Dmitry Mazur, Albert T. Lebedev
-Impure spectra contain signals from multiple analytes or signals unrelated to the main analyte, due to propinquitous coelution that confounds purely mathematical de-coelution. Some such spectra are expected in complex sample analysis.
-Impure spectra may impede manual or automated interpretation and beget false assignments or other failures.
-Chemical information within high-resolution spectra can assist mathematical de-coelution and facilitate analyte identification.