提出键参数f_i,在此基础上定义分子键连接性指数F=sum from i=1 to m(f_i)^(1/2)。考虑到氯原子的个数和位置的影响,引入距离指数L将F修正,得到修正的连接性指数F_X=F+L^(-.5)。F_X具有很强的结构选择性,且与多氯代二苯并呋喃(PCDFs)在...提出键参数f_i,在此基础上定义分子键连接性指数F=sum from i=1 to m(f_i)^(1/2)。考虑到氯原子的个数和位置的影响,引入距离指数L将F修正,得到修正的连接性指数F_X=F+L^(-.5)。F_X具有很强的结构选择性,且与多氯代二苯并呋喃(PCDFs)在不同色柱上(DB-5,SE-54,OV-101)气相色谱保留指数(RI)和保留时间(RRT)具有良好的相关性。用该模型预测了135个PCDFs化合物的色谱保留数据,预测能力优于文献。该模型还具有物理意义明确,计算简便的优点。展开更多
After joining the faculty at Toyohashi University of Technology (TUT) in 1978, the author has found two areas in separation sciences where microcolumn liquid chromatography (micro LC) can be beneficial One is the hyph...After joining the faculty at Toyohashi University of Technology (TUT) in 1978, the author has found two areas in separation sciences where microcolumn liquid chromatography (micro LC) can be beneficial One is the hyphenated techniques between many spectroscopic methods such as mass (MS), infrared (FT IR) and atomic emission (ICP), and micro LC The other one is rather difficult, but basic and theoretical approach which deals with retention mechanism in LC The latter project has especially been giving him a lot of scientific funs and honors in the last 20 years On the occasion of being awarded by The Society for Chromatographic Sciences the author would like to summarize his contributions to this topic which asks us "What Is Chromatographic Retention?展开更多
An integrated approach is proposed to predict the chromatographic retention time of oligonucleotides based on quantitative structure-retention relationships(QSRR) models.First,the primary base sequences of oligonucleo...An integrated approach is proposed to predict the chromatographic retention time of oligonucleotides based on quantitative structure-retention relationships(QSRR) models.First,the primary base sequences of oligonucleotides are translated into vectors based on scores of generalized base properties(SGBP),involving physicochemical,quantum chemical,topological,spatial structural properties,etc.;thereafter,the sequence data are transformed into a uniform matrix by auto cross covariance(ACC).ACC accounts for the interactions between bases at a certain distance apart in an oligonucleotide sequence;hence,this method adequately takes the neighboring effect into account.Then,a genetic algorithm is used to select the variables related to chromatographic retention behavior of oligonucleotides.Finally,a support vector machine is used to develop QSRR models to predict chromatographic retention behavior.The whole dataset is divided into pairs of training sets and test sets with different proportions;as a result,it has been found that the QSRR models using more than 26 training samples have an appropriate external power,and can accurately represent the relationship between the features of sequences and structures,and the retention times.The results indicate that the SGBP-ACC approach is a useful structural representation method in QSRR of oligonucleotides due to its many advantages such as plentiful structural information,easy manipulation and high characterization competence.Moreover,the method can further be applied to predict chromatographic retention behavior of oligonucleotides.展开更多
文摘提出键参数f_i,在此基础上定义分子键连接性指数F=sum from i=1 to m(f_i)^(1/2)。考虑到氯原子的个数和位置的影响,引入距离指数L将F修正,得到修正的连接性指数F_X=F+L^(-.5)。F_X具有很强的结构选择性,且与多氯代二苯并呋喃(PCDFs)在不同色柱上(DB-5,SE-54,OV-101)气相色谱保留指数(RI)和保留时间(RRT)具有良好的相关性。用该模型预测了135个PCDFs化合物的色谱保留数据,预测能力优于文献。该模型还具有物理意义明确,计算简便的优点。
文摘After joining the faculty at Toyohashi University of Technology (TUT) in 1978, the author has found two areas in separation sciences where microcolumn liquid chromatography (micro LC) can be beneficial One is the hyphenated techniques between many spectroscopic methods such as mass (MS), infrared (FT IR) and atomic emission (ICP), and micro LC The other one is rather difficult, but basic and theoretical approach which deals with retention mechanism in LC The latter project has especially been giving him a lot of scientific funs and honors in the last 20 years On the occasion of being awarded by The Society for Chromatographic Sciences the author would like to summarize his contributions to this topic which asks us "What Is Chromatographic Retention?
基金supported by the National Natural Science Foundation of China (10901169)National 111 Programme of Introducing Talents of Discipline to Universities (0507111106)+2 种基金Innovation Ability Training Foundation of Chongqing University (CDCX008)Innovative Group Program for Graduates of Chongqing University,ScienceInnovation Fund (200711C1A0010260)
文摘An integrated approach is proposed to predict the chromatographic retention time of oligonucleotides based on quantitative structure-retention relationships(QSRR) models.First,the primary base sequences of oligonucleotides are translated into vectors based on scores of generalized base properties(SGBP),involving physicochemical,quantum chemical,topological,spatial structural properties,etc.;thereafter,the sequence data are transformed into a uniform matrix by auto cross covariance(ACC).ACC accounts for the interactions between bases at a certain distance apart in an oligonucleotide sequence;hence,this method adequately takes the neighboring effect into account.Then,a genetic algorithm is used to select the variables related to chromatographic retention behavior of oligonucleotides.Finally,a support vector machine is used to develop QSRR models to predict chromatographic retention behavior.The whole dataset is divided into pairs of training sets and test sets with different proportions;as a result,it has been found that the QSRR models using more than 26 training samples have an appropriate external power,and can accurately represent the relationship between the features of sequences and structures,and the retention times.The results indicate that the SGBP-ACC approach is a useful structural representation method in QSRR of oligonucleotides due to its many advantages such as plentiful structural information,easy manipulation and high characterization competence.Moreover,the method can further be applied to predict chromatographic retention behavior of oligonucleotides.
