1.
J Chem Inf Comput Sci
; 36(4): 637-43, 1996.
Article
in English
| MEDLINE
| ID: mdl-8768758
ABSTRACT
An artificial neural network (ANN) has been trained to recognize the presence or absence of specific structural features (SF) in trimethylsilyl derivatives of organic acids from their mass spectra. The input vector is constructed without knowledge of the molecular ion, which is generally not observed in the spectra of these compounds. The results are used in conjunction with a classical search in a spectral library to identify organic acids in biological fluids for rapid acidemias diagnosis.