Chemical substructure identification by mass spectral library searching.

@article{Stein1995ChemicalSI,
  title={Chemical substructure identification by mass spectral library searching.},
  author={Stephen E. Stein},
  journal={Journal of the American Society for Mass Spectrometry},
  year={1995},
  volume={6 8},
  pages={644-55}
}
A library-search procedure that identifies structural features of an unknown compound from its electron-ionization mass spectrum is described. Like other methods, this procedure first retrieves library compounds whose spectra are most similar to the spectrum of an unknown compound. It then deduces structural features of the unknown compound from the chemical structures of the retrievals. Unlike other methods, the significance of each retrieved spectrum is weighted according to its similarity to… CONTINUE READING

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