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快速预测卤素氧化还原产物
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作者 宋春莲 《鸡西大学学报(综合版)》 2002年第2期72-73,共2页
卤素的价态变化较大,在氧化还原反应中,很难准确、快速地判断产物的存在形式。本文主要介绍全位分析法快速,准确预测卤素氧化还原中的产物,以便在工艺设计中准确确定主反应、副反应,更好地为科研和教学服务。
关键词 卤素 全位分析法 氧化原还产物 氧化还原反应 主反应 副反应 产物预测
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多环芳烃的前线轨道理论及降解预测应用
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作者 陈昶敏 《广东化工》 CAS 2017年第7期136-137,共2页
多环芳烃是一个全球性的污染物,存在于许多环境介质中。本文详细介绍了前线轨道理论及其对多环芳烃的应用,并综述了国外对多环芳烃使用前线轨道理论计算并预测降解反应方向和产物的研究,同时,对未来多环芳烃的理论研究进行了展望。
关键词 多环芳烃 前线轨道理论 降解产物预测
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海洋稀有放线菌Salinispora arenicola CNP193基因组新颖PKS和NRPS基因簇的发掘 被引量:5
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作者 房耀维 刘姝 +5 位作者 王淑军 吕明生 焦豫良 陈国强 潘建梅 牛军 《海洋科学》 CAS CSCD 北大核心 2014年第12期48-57,共10页
利用基因组发掘技术,从海洋稀有放线菌Salinispora arenicola CNP193基因组序列中发掘新颖PKS和NRPS基因簇,并初步预测基因簇对应产物,为新颖聚酮化合物的发现,基因簇的异源表达和利用组合生物合成技术对化合物结构进行改造提供信息。... 利用基因组发掘技术,从海洋稀有放线菌Salinispora arenicola CNP193基因组序列中发掘新颖PKS和NRPS基因簇,并初步预测基因簇对应产物,为新颖聚酮化合物的发现,基因簇的异源表达和利用组合生物合成技术对化合物结构进行改造提供信息。在利用anti SMASH对S.arenicola CNS 205和S.arenicola CNP193次级代谢产物基因簇进行预测,并经过NRPS-PKS knowledgebase验证的基础上,以S.arenicola CNS 205基因簇为对照,初步选择新颖基因簇;进一步用NCBI Blast和Nap Dos分析判断基因簇的新颖性后获得3个新颖基因簇:基因簇7,基因簇10和基因簇20。结合anti SMASH对基因簇核心结构的预测和与已知功能同源性基因簇,NCBI Blast比对的同源序列,以及Nap Dos对个基因簇中KS domain和C domain的进化分析等信息,初步表明基因簇7和基因簇20的对应产物分别为烯二炔类和有半胱氨酸及其他氨基酸参与合成的肽类化合物。由于基因簇10得到的信息较少,不能预测其代谢产物。 展开更多
关键词 基因簇发掘 新颖PKS基因簇 新颖NRPS基因簇 产物预测
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催化裂化反应产物沿提升管分布预测 被引量:2
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作者 陈新国 徐春明 郭印诚 《计算机与应用化学》 CAS CSCD 北大核心 2001年第1期31-34,共4页
运用建立的数学模型预测了不同工况条件下反应油气和催化剂颗粒温度沿提升管高度的分布和反应产物的浓度沿提升管高度的分布。模拟结果和工业实测的出口温度和浓度相一致 ,从而证明了该数学模型对催化裂化提升管的预测是成功的。
关键词 催化裂化 提升管反应器 颗粒动力学模型 产物浓度分布预测 数值模型 石油加工
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Application of Artificial Neural Network in Predicting Crop Yield: A Review 被引量:2
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作者 Siti Khairunniza-Bejo Samihah Mustaffha Wan Ishak Wan Ismail 《Journal of Food Science and Engineering》 2014年第1期1-9,共9页
Agricultural system is very complex since it deals with large data situation which comes from a number of factors. A lot of techniques and approaches have been used to identify any interactions between factors that af... Agricultural system is very complex since it deals with large data situation which comes from a number of factors. A lot of techniques and approaches have been used to identify any interactions between factors that affecting yields with the crop performances. The application of neural network to the task of solving non-linear and complex systems is promising. This paper presents a review on the use of artificial neural network (ANN) in predicting crop yield using various crop performance factors. General overview on the application of ANN and the basic concept of neural network architecture are also presented. From the literature, it has been shown that ANN provides better interpretation of crop variability compared to the other methods. 展开更多
关键词 Artificial intelligent artificial neural network crop yield prediction.
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Statistical Methods for Classification of Medicinal Plants
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作者 Dong Hyuk Lee Dongho Lee Jae Won Lee 《Journal of Chemistry and Chemical Engineering》 2014年第7期698-706,共9页
Statistical classification methods are frequently applied to analyze metabolomics data, especially from medicinal plants. Combined with variable selection techniques, we are able to identify marker candidates, which c... Statistical classification methods are frequently applied to analyze metabolomics data, especially from medicinal plants. Combined with variable selection techniques, we are able to identify marker candidates, which can be used to discriminate the group to which unknown subjects belong. After preprocessing, such as outlier checking, normalization, missing value imputation and transformation, we then mainly utilized four novel classification methods: RF (random forest), NSC (nearest shrunken centroid), PLS-DA (partial least square discriminant analysis) and SAM (significant analysis ofmicroarrays). Each method has its own device to measure the importance of single metabolite, so that, it is probable to choose highly ranked metabolites, which show the best prediction accuracy. Adapting above strategy, we have successfully analyzed several kinds of metabolomics data including Panax ginseng, Lespedeza species, Anemarrhean asphodeloides and Gastrodia elata. 展开更多
关键词 Statistical classification variable selection multivariate analysis.
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Cheminformatics analysis of natural products and indication distribution prediction 被引量:1
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作者 Xin Zhou Yibo Li +2 位作者 Chuanyu Lv Zhenming Liu Liangren Zhang 《Journal of Chinese Pharmaceutical Sciences》 CAS CSCD 2017年第9期635-641,共7页
As a valuable resource for drug discovery, natural products remain largely unexplored. The cheminformatics analysis of natural product databases could help us know better about natural products, providing valuable inf... As a valuable resource for drug discovery, natural products remain largely unexplored. The cheminformatics analysis of natural product databases could help us know better about natural products, providing valuable information in drug design. In this study, we collected an in-home natural product library consisting of more than 220 000 molecules. The results showed that natural products were distributed more diversely than synthetic compounds and approved drugs in chemical space, and natural products still possessed better scaffold diversity. Besides, natural product scaffolds had more potential in some specific indications, such as antiarthritic, antihypertensive, antiallergic and analgesic. However, the utilization rate of natural product scaffolds is relatively low, especially in terms of potential indications. Therefore, we recommend the greater use of natural products while designing lead libraries. 展开更多
关键词 Natural products Feature analysis Indication prediction
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