Prediction of Enantiomeric Excess in Asymmetric Reaction
文献类型：期刊论文
| 作者 | Zhang QY ; Zhang DD ; Suo JJ ; Li JY ; Long HL ; Xu L |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2012 |
| 卷号 | 33期号:7页码:1413-1419 |
| 关键词 | MOLECULAR CHIRALITY VARIABLE SELECTION CATALYTIC PROCESS CHROMATOGRAPHY REVISION LIBRARY CODES |
| ISSN号 | 0251-0790 |
| 通讯作者 | xu l |
| 中文摘要 | in order to assist enantioselective catalyst screening for asymmetric hydrogen transfer to acetophenone, the model of quantitative structure-activity relationship between the enantiomeric excesses(e. e.) of the products and the structures of the catalysts was constructed. the chiral catalysts can be synthesized by chiral amino alcohol and metal complex precursor, thus, the chiral catalysts were represented by the combination of conformation-independent chirality codes or conformation-dependent chirality codes which were derived from the structures of chiral amino alcohols and indictor variables which were used to distinguish metal complex precursor. the variables selection was performed by genetic algorithm, and then the mathematics model was built by random forest to make prediction of e.e. a correlation coefficient of r-2 = 0.769 was obtained for the test set, and the result of out-of-bag(oob) cross-validation of the whole dataset was r-2 = 0.785. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 中文 |
| WOS记录号 | WOS:000306880600009 |
| 公开日期 | 2013-05-20 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48053]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang QY,Zhang DD,Suo JJ,et al. Prediction of Enantiomeric Excess in Asymmetric Reaction[J]. chemical journal of chinese universities-chinese,2012,33(7):1413-1419. |
| APA | Zhang QY,Zhang DD,Suo JJ,Li JY,Long HL,&Xu L.(2012).Prediction of Enantiomeric Excess in Asymmetric Reaction.chemical journal of chinese universities-chinese,33(7),1413-1419. |
| MLA | Zhang QY,et al."Prediction of Enantiomeric Excess in Asymmetric Reaction".chemical journal of chinese universities-chinese 33.7(2012):1413-1419. |
入库方式： OAI收割
来源：长春应用化学研究所
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