%0 Journal Article
%T Holographic QSRR of polychlorinated dibenzofurans
%A Wang Haiyan
%A Wang Xiaodong
%A Zhao Jingsong
%A Sun Cheng
%A Wang Liansheng
%A <br>WANGHaiyan
%A WANGXiaodong
%A ZHAOJingsong
%A SUNCheng
%A WANGLiansheng
%J 科学通报(英文版)
%D 2005
%I 
%X A new molecular representation, molecular hologram, is employed to investigate the quantitative rela- tionships between gas chromatographic retention indices (GC-RI) and molecular structures of polychlorinated diben- zofurans (PCDFs). Together with application of partial least squares (PLS) regression, the quantitative structure-reten- tion relationship (QSRR) model is constructed for GC-RI of 135 PCDFs. This new QSRR model presents high statistical quality and predictive value with crossvalidation correlation coefficient q2LOO values of 0.998, and non-crossvalidation correlation coefficient r2 of 0.998. 100 PCDFs are selected randomly as training set and the rest as testing set. The re- sult of PLS regressive analysis of training set yields r2 of 0.998 and q2LOO of 0.997. The GC-RIs of testing set are pre- dicted, and the correlation equation indicates that the model based on training set has excellent ability to predict the GC-RIs of PCDFs in testing set.
%K polychlorinated dibenzofurans
%K molecular hologram
%K gas
%K chromatographic retention indices
%K quantitative structure-retention
%K relationship<br>全息影图
%K QSRR
%K 氧芴
%K 色析法
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=B28FFB06E05C14AFE43FF9E66F6AB312&yid=2DD7160C83D0ACED&vid=771152D1ADC1C0EB&iid=F3090AE9B60B7ED1&sid=6D947E6CDDEFFBDE&eid=5357CC5E80802025&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=0&reference_num=13