CHEMICAL ANALYSIS APPARATUS AND METHOD

摘要

A chemical analysis apparatus and method is disclosed. The purpose of the method is to identify subranges in data produced by a programme of chemical analysis such as QSAR or QSPR analysis. The method comprises iteratively selecting subranges of the data and calculating a regression value from a relationship between an activity of each molecule within the subrange and a structural feature of the molecule for the subrange. If this value is in excess of a predetermined threshold, then it is assumed that a linear subrange has been identified. The apparatus allows a user to adjust the subrange through interaction with a graphical display, and then re-calculate the regression value.