Theoritical predictions for sweetness of some sweet compounds in cigarette smoke

SHU Jun-sheng; XU Zhi-qiang; ZHU Qing-lin; HU Yong-hua; ZHANG Shang-ming

doi:10.13386/j.issn1002-0306.2013.19.071

SHU Jun-sheng, XU Zhi-qiang, ZHU Qing-lin, HU Yong-hua, ZHANG Shang-ming. Theoritical predictions for sweetness of some sweet compounds in cigarette smoke[J]. Science and Technology of Food Industry, 2013, (19): 111-114. DOI: 10.13386/j.issn1002-0306.2013.19.071

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Theoritical predictions for sweetness of some sweet compounds in cigarette smoke

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3D-Quantitative Structure-Activity Relationship (3D-QSAR) genetic function approximation model was established to predict the sweetness of some chemical constituents in cigarette smoke by quantum chemistry calculation and statistics method.Among them, 30 compounds were used as training set and 10 compounds as validate set.The results showed that it was the higher prediction accuracy in this model, and the coefficient of correlation between experimental values and predict value was up to 0.9538 in the validation of 10 compounds.The model supplied theoretical basis on predicting sweetness of compounds in cigarette smoke.

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Theoritical predictions for sweetness of some sweet compounds in cigarette smoke

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