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结构保留关系
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  structure-retention relationship
     On quantitative structure-retention relationship for quinazoline derivatives
     喹唑啉类衍生物定量结构保留关系的研究
短句来源
     Moreover, using this model, the gas chromatographic retention indices of ten aliphatic alcohols have been predicted, and the results are quite satisfactory. It has been demonstrated that the quantitative structure-retention relationship (QSRR) models have good stability and predictability.
     所建定量结构 保留关系 (QSRR)模型具有良好的稳定性和预测能力 ,较好地揭示了脂肪醇在不同固定相上气相色谱保留指数的变化规律。
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  “结构保留关系”译为未确定词的双语例句
     And then adequate QSRR and QRAR models were used to fit these data. Statistical parameters such as r~2,r_(adj)~2, standard error(S.E) were used to evaluate these models' fitting results.
     最后运用恰当的拟合模型对两类药物分别进行定量结构保留关系(QSRR)和QRAR模型拟合,同时用统计参数决定系数r~2、校正决定系数r_(adj)~2、标准误差S.
短句来源
     These models can better elucidate the change rule of the gas chromatographic retention indices for sulfides compounds. The results showed that the quantitative structure relationship(QSRR) model have good stability and predictability.
     结果表明:所建定量结构保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了硫醚化合物在不同固定相不同柱温上气相色谱保留指数的变化规律。
短句来源
  相似匹配句对
     On quantitative structure-retention relationship for quinazoline derivatives
     喹唑啉类衍生物定量结构保留关系的研究
短句来源
     Quantitative structure-retention relationships for cyclic alcohol and ester compounds
     环醇和酯的定量结构-保留关系的研究
短句来源
     Studies on Quantitative Chromatographic Retention-Structure Relationships
     色谱保留时间-结构参数定量关系研究
短句来源
     Data Mining for Seeking the Relationship between Retention Index and Structure of Alkanes
     烷烃保留指数与结构关系的数据挖掘
短句来源
     paradigmatically collacatable structural relations;
     纵向聚合的结构关系 ;
短句来源
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  structure-retention relationship
The three properties investigated (partition coefficient, hydrophobic substituent constant and Hammett's constant) were used to describe quantitatively the structure-retention relationship.
      
The structure-retention relationship is not apparent for the π-basic PEPU phase, moreover resolution is not simply related to retention for all three phases.
      
The quantitative structure-retention relationship is adopted for the simulation and for the establishment of feasible solutions of the problems.
      
A structure-retention relationship has been proposed for description of the retention regularity of the aromatic hydrocarbons studied.
      
A quantitative structure-retention relationship has been established between Hammett's constants and the solutes projection on the first factorial axis of CFA.
      
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AIM\ Fuzzy neural networks (FNNs) were applied to the study of q u antitative structure-retention relationship (QSRR) for RP-HPLC analysis of dru gs. METHODS\ Based on a thorough and systematic study on the molecula r structure of 162 drugs. FNNs were used to study QSRR of RP-HPLC. RESULT S\ Fuzzy rules reflecting the relationship among molecular structure, solven t strength and capacity factors were obtained automatically, and FNNs were succe ssfu lly used to predict the solvent strength and capacity factors...

AIM\ Fuzzy neural networks (FNNs) were applied to the study of q u antitative structure-retention relationship (QSRR) for RP-HPLC analysis of dru gs. METHODS\ Based on a thorough and systematic study on the molecula r structure of 162 drugs. FNNs were used to study QSRR of RP-HPLC. RESULT S\ Fuzzy rules reflecting the relationship among molecular structure, solven t strength and capacity factors were obtained automatically, and FNNs were succe ssfu lly used to predict the solvent strength and capacity factors (k′). The results of tests are satisfied. CONCLUSION\ The application of FNNs in the st udy of QSRR for RP-HPLC analysis had practical value in use.

目的 应用模糊神经网络研究药物反相色谱的定量结构 -保留关系 (QSRR)。方法 在全面考察药物分子结构参数的基础上 ,使用模糊神经网络对 1 62个药物进行 QSRR的研究。结果 应用模糊神经网络成功地实现了溶剂强度和容量因子的预测 ,并获得了药物分子结构参数与反相色谱流动相溶剂强度和容量因子之间关系的模糊规则 ,实验验证的结果也比较理想。结论 模糊神经网络可较满意地用于药物反相色谱 QSRR的研究

Chemical structures of polychlorinated dibenzodioxins (PCDDs) congeners are described by a novel modified molecular distance_edge vector (VMDE) called molecular electronegativity distance_edge vector (VMED, μ in short), developed in the athors's laboratory, which consists of the modified MED parameters based on the identical group as a peusdo atom instead of a traditional atom. Then quantitative structure_retention relationships (QSRRs) between the new VMDE parameters and gas chromatographic (GC) retention...

Chemical structures of polychlorinated dibenzodioxins (PCDDs) congeners are described by a novel modified molecular distance_edge vector (VMDE) called molecular electronegativity distance_edge vector (VMED, μ in short), developed in the athors's laboratory, which consists of the modified MED parameters based on the identical group as a peusdo atom instead of a traditional atom. Then quantitative structure_retention relationships (QSRRs) between the new VMDE parameters and gas chromatographic (GC) retention behavior of PCDDs are generated by multiple linear regression method (MLR) for non_polar, moderately polar, and polar stationary phases. All (QSRRs) models with high correlation (R>0.99) are developed for non_polar columns and moderately polar columns and polar columns (DB_5, SP_2100, SE_54, OV_1701). Then cross validation with leave_one out of procedure (CV) is performed with high correlation. The obtained satisfactory results show that the new μ vector is adapt to characterize chemical structure and to model the gas chromatographic retention behavior of PCDDs on various polar stationary phases.

在烷烃分子距边矢量的基础上 ,提出一种以各种非氢原子为基准的分子距离边数矢量(VMDE ;μ矢量 ) ,表征了环境有毒物二的分子结构并借助多元线性回归方法分别建立了二在非极性与极性色谱柱上的色谱保留指数或相对保留时间与其结构表征参数 μ矢量间的定量结构保留关系(QSRR)模型 .在非极性与极性色谱柱 (DB - 5 ,SP - 2 10 0 ,SE - 5 4 ,OV - 170 1)上色谱相对保留时间的QSRR模型的线性相关系数均在 0 .93以上 ,高达 0 9985。为检验模型的稳定性和预测能力 ,还进行了留一法交互校验 (crossvalidationwithleave -one -outofprocedure) ,结果优良。

Comparative molecular field analysis (CoMFA) was used to perform a quantitative structure retention relationship study on resolution of a series of fifty 5 arylhydantoins with the Pirkle type chiral stationary phase column. Satisfactory results were obtained after All Space Searching (ASS), with the leave one out cross validation correlation coefficient of CoMFA q 2=0.764 and conventional r 2=0.962. The model will be useful to speculate the combining mode between the chiral stationary phase and...

Comparative molecular field analysis (CoMFA) was used to perform a quantitative structure retention relationship study on resolution of a series of fifty 5 arylhydantoins with the Pirkle type chiral stationary phase column. Satisfactory results were obtained after All Space Searching (ASS), with the leave one out cross validation correlation coefficient of CoMFA q 2=0.764 and conventional r 2=0.962. The model will be useful to speculate the combining mode between the chiral stationary phase and the analogues as well as to quantitatively prognosticate the resolution of other 5 arylhydanoin analogues on Pirkle type chiral stationary phases.

用比较分子场分析法 (CoMFA)研究了 5 芳基乙内酰脲类化合物定量结构 -保留关系 .本研究从构象搜索所得的低能结构出发构建化合物分子的构象 ,并进行了全空间搜索 .得到了较好的模型 (CoMFA的交叉验证回归系数q2 为 0 .764 ,模型的线性回归系数r2 为 0 .962 ) .这些方程不仅有助于推测被识别剂和识别剂之间的结合方式 ,还可以定量地预测结构相近的类似物的拆分可能性 ,为设计合成新的识别剂和被识别剂都提供了一定的理论依据

 
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