Headspace gas chromatography method and group contribution method are emphatically introduced.
重点介绍液上气相色谱法与基团贡献法。
The correlation and prediction of retention were realized by group contribution method in RP HPLC.
基团贡献法可用来关联并预测反相高效液相色谱保留值。
New method named GC-K3 group contribution method for the esxtimation of the octanol-water of oxygenous compounds is presented.
提出了估算含氧化合物的正辛醇/水分配系数的基团贡献法———GC-K3基团贡献法。
Group contribution method can be used not only to estimate the properties of compounds, but also in computer-aided molecular design (CAMD).
利用基团贡献法可预测化合物的性质，还能用于化合物的计算机辅助分子设计(CAMD)。
With the increase of the demand for green solvents and new polymers, the CAMD based on group contribution method will apply widely in these fields.
随着绿色溶剂和新型聚合物材料需求的增加，基团贡献法CAMD将大有应用前景。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
However, nonlinear group contribution method can provide a superior fit to biodegradation and produce a lower prediction error than the linear group contribution method.
预测结果表明线性和非线性基团贡献法的预测效果都很好，相比而言，非线性方法对生物降解性的预测更准确。
The solubility parameter of phenolphthalein poly (ether sulfone) (PES-C) was determinated by using turbidity titration method, and estimated by using group contribution method.
采用浊度滴定法测定和基团贡献法估算了酚酞基聚醚砜的溶解度参数。
In summary, group contribution method and MD simulation can properly calculate the properties of high-density fuel. They may providing a guidance for fuel design and synthesis.
本文研究结果表明，基团贡献法和分子动力学模拟能够较准确地计算高密度燃料的各种物性，可以为高密度燃料的设计及合成提供预测和指导。
The principle of the CAMD based on group contribution method and its applications in solvents and polymers design were described in detail. And the methodology used in CAMD was also introduced.
本文论述了基于基团贡献法CAMD的基本原理，以及在溶剂和聚合物等领域分子设计的应用，对分子设计的计算方法也作了简单的介绍。
The principle of the CAMD based on group contribution method and its applications in solvents and polymers design were described in detail. And the methodology used in CAMD was also introduced.
本文论述了基于基团贡献法CAMD的基本原理，以及在溶剂和聚合物等领域分子设计的应用，对分子设计的计算方法也作了简单的介绍。
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