Abstract: 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.

Abstract: A method for estimation of the distance from a domain by means of a fragment-based model, the method comprising the steps of identifying the fragments [r1 to rn] in a structure, comparing the or each fragment with one or more fragments in the model, if the or each fragment substantially matches a fragment in a model determining a first error measure between a contribution of the or each fragment and a contribution of the matching fragment in the model, if the or each fragment does not substantially match a fragment in the model determining which fragment in the model is the most similar to the or each fragment and determining a second error measure based on the similarity between the fragment and the most similar fragment; and combining the first error measure and the second error measure to generate a degree of separation between the activity of the structure and of the combined contribution of the fragments in the model.

Abstract: A method for processing chemical analysis data is disclosed.