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Methods for predicting the biological, chemical, and physical properties of molecules from their spectral properties
Methods for predicting the biological, chemical, and physical properties of molecules from their spectral properties
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机译:从分子的光谱特性预测分子的生物学,化学和物理特性的方法
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摘要
Methods are disclosed for establishing a quantitative relationship between spectral properties of molecules and a biological, chemical, or physical endpoint of the molecules. Spectral data including data from nuclear magnetic resonance, mass spectrometric, infrared, and ultraviolet-visible techniques are used along with endpoint data to train a pattern-recognition program. The training yields a spectral data-activity relationship that may be used to predict the endpoint value of a molecule from its spectral data alone. Methods for rapidly screening isolated compounds or mixtures of compounds based upon their spectral data are included.
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