US 2002/0001816 A1 · Method of verifying the synthesis of organic molecules using nuclear magnetic resonance spectroscopy

Abstract

A NMR method to verify the presence of organic molecular compounds consisting of repetitive occurring substructures is presented. The method comprises the steps of assigning sub-structure codes to the selected compounds, in accordance with the respective starting compounds used, measuring multi-dimensional NMR spectra from at least some of the compounds, uniquely assigning signal groups of NMR spectra to the individual sub-structures, checking the NMR spectra of the compounds for the presence of all assigned signal groups, and characterizing a particular compound as being TRUE if the check of its particular combination of substructures yields the result that the signal groups of substructures contained in its total code had been observed. The method permits rapid and accurate verification of the presence of compounds having repetitive substructures.

Claims34

Dependent claims

A nuclear magnetic resonance (NMR) method to verify the presence of compounds from a library of organic molecular compounds, the compounds consisting of molecular sub-structures, the method comprising the following steps:

(A) selecting at least two classes of molecular sub-structures, each class having a plurality of sub-structure species;
(B) assigning a sub-structure code to each species, said code comprising a sub-structure class and a sub-structure index;
(C) selecting compounds containing these species;
(D) measuring multi-dimensional NMR spectra of at least a subset of the selected organic molecular compounds in the library;
(E) uniquely assigning signal groups in said NMR spectra to individual sub-structures and individual sub-structure codes;
(F) checking said NMR spectra for the presence of all assigned signal groups;
(G) if said checking of a particular spectrum indicates that the signal groups of sub-structures contained in one compound had been observed, this particular compound is characterized to be TRUE.

4 more elements

A nuclear magnetic resonance method to verify the presence of organic molecular compounds in a library of compounds having molecular weights in a range from 100 U to 2000 U and having between 5 and 500 sub-structures of interest, the method comprising the following steps:

(A) selecting at least two classes of molecular sub-structures, each class comprising a plurality of sub-structure species;
(B) assigning a sub-structure class and a sub-structure code to each species;
(C) selecting organic molecular compounds of the library containing the sub-structures, wherein a total code is assigned to each compound in the library;
(D) measuring n-dimensional (1≦n≦3) NMR spectra, comprising at least one of 1H and 13C, of at least some of the selected organic molecular compounds in the library;
(E1′) selecting a subset of compounds, wherein each sub-structure is present in at least one compound in said subset, wherein a number of compounds contained in said subset is minimized;
(E2′) uniquely assigning signal groups of the NMR spectra to individual sub-structures by formal addition and subtraction on respective structure codes;
(E3′) if it is not possible to uniquely assign one signal group to each sub-structure, a modified subset of compounds is selected and the process repeated starting from step (E2′);
(F′) checking the NMR spectra of remaining compounds, that do not belong to said subset, for a presence of all assigned signal groups;
(G) if said checking of a particular compound indicates that exactly signal groups of sub-structures contained in said compound had been observed, this particular compound is characterized to be TRUE;
(H) if said checking of a particular compound indicates that at least one of signal groups of sub-structures contained in that compound had not been observed, this particular compound is characterized to be FALSE;
(I) if said checking of a particular compound indicates that neither (G) nor (H) is the case, this particular compound is characterized to be VAGUE;

8 more elements

Dependencies are inferred from the claim text.

Method of verifying the synthesis of organic molecules using nuclear magnetic resonance spectroscopy

Life of this patent

Method of verifying the synthesis of organic molecules using nuclear magnetic resonance spectroscopy

Life of this patent

Abstract

Claims34