Structural analysis and verification of structures of...

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G01N 37/00 (2006.01) G01N 24/08 (2006.01) G01R 33/46 (2006.01)

Patent

CA 2218947

In the course of a method for the structural analysis of a chemical compound by data signals measured with the chemical compound being compared with calculated data, a first data signal. is generated for at least one first compound having a structure which is similar to the assumed structure and has the same first substructure, but a different substituent Sv (instead of the substituent Sa of the compound being studied) in the substitution position; a second data signal is generated which constitutes the difference between the data from a second Sv-substituted compound and an unsubstituted (third) compound; a third data signal is generated which constitutes the difference between the data from a fourth Sa-substituted compound and an unsubstituted compound; a fourth data signal is generated from the first three data signals, and the measured data signal and the fourth data signal are compared with one another.

Dans le cadre d'une méthode d'analyse structurale d'un composé chimique par signaux de données mesurés par comparaison du composé chimique avec des données calculées, un premier signal de données est généré pour au moins un premier composé ayant une structure qui est semblable à la structure présumée et qui possède la première sous-structure, mais un substituant Sv différent (plutôt que le substituant Sa du composé à l'étude) dans la position de substitution; un second signal de données est généré qui constitue la différence entre les données d'un second composé substitué par Sv et un (troisième) composé non substitué; un troisième signal de données est généré qui constitue la différence entre les données d'un quatrième composé substitué par Sa et un composé non substitué; un quatrième signal de données est généré à partir des trois premiers signaux de données, et le signal de données mesuré et le quatrième signal de données sont comparés l'un à l'autre.

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