摘要
基于知识的有机物性数据系统(KB-OPDS)包括有数据库子系统 OPDB 及估算子系统 OPES,在其支持下进行了对物性数据及估算方法的计算机测试和评价(Systematic Qualifi-cation of Data and prediction Methods)的探索,本文从几个侧面介绍了 SQDM 的三类测试方法的某些原理及应用:①根据数据的数量级,检查出发生错误的极端值;②从一些基本原理出发,对数据和方法进行检验;③利用实验数据,对数据及估算方法进行测试评价。利用 SQDM发现了一些数据手册中某些数据及温度关联式的错误,并对部分估算方法进行了考察。
Systematic Qualification of Data and prediction Methods for organic compounds(SQDM),based on Organic physical Property Data Base(OPDB)and Organic physicalProperty Estimation System(OPES),is introduced in this paper.Three qualificationmethods used are:1.Outlier checking according to the magnitude of a property.2.Qualification of data and methods in light of basic theories.3.Cross evaluation of data and methods by comparing predicted data with experi-mental data.With the aid of SQDM,errors of data and temperature dependent correla-tion in some handbooks have been detected and some estimation methods have beenproved.
出处
《计算机与应用化学》
CAS
CSCD
1990年第4期241-246,共6页
Computers and Applied Chemistry
关键词
数据库
有机化合物
物性
测试评价
Systematic qualification
Organic physical property
Estimation methods