Chemical analysis apparatus and method
OwnerEvgueni Kolossovinventor
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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.
Claims11
A method for analysing the output results of an analysis programme by:
- selecting a subrange of the results;
- determining a regression value from a relationship between an activity of each molecule within the subrange and a structural feature of the molecule;
- and deciding that the subrange is a valid subrange if the regression value is below a predetermined threshold value.
A method according to any preceding claim further comprising representing the relationship between activities of molecules and one or more properties of the molecules graphically.
A method according to any preceding claim further comprising adjusting the subrange, and then re-calculating the regression value.
A method according to any preceding claim in which the method is repeated with reference to a plurality of non-overlapping subranges.
A method according to any preceding claim further comprising calculation of a linear equation to predict the activity of compounds within the subrange.
A method for analysing the output results of an analysis programme substantially as described with reference to the accompanying drawings.
A computer program product for performing a method according to any preceding claim.
Dependencies are inferred from the claim text.