Spectral similarity versus structural similarity: mass spectrometry

INTERPRETATION OF MASS SPECTRA

Analytical Chemistry · 1991 · 1.9K citations

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Optimization and testing of mass spectral library search algorithms for compound identification

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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

A. E. Dalby, James G. Nourse, W. Douglas Hounshell et al. · Journal of Chemical Information and Computer Sciences · 1992 · 647 citations

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Estimating probabilities of correct identification from results of mass spectral library searches

Stephen E. Stein · Journal of the American Society for Mass Spectrometry · 1994 · 235 citations

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Chemical substructure identification by mass spectral library searching

Stephen E. Stein · Journal of the American Society for Mass Spectrometry · 1995 · 126 citations

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