Table of Contents
Slide 1. Application of Advanced Chemistry Development Software to Structure Verification and Elucidation Using NMR Data
Slide 2. Three examples will be presented:
Slide 3. Structure Verification
Slide 4. PPT Slide
Slide 5. First the molecule is drawn in ChemSketch, or imported from a database as mol file
Slide 6. The processed or unprocessed data for the molecule is imported.
Slide 7. The processed or unprocessed data for the molecule is imported.
Slide 8. If processed data is not available process the raw spectrometer data, then peak pick the processed or the imported data
Slide 9. If processed data is not available process the raw spectrometer data, then peak pick the processed or the imported data
Slide 10. It is possible to select all or part of a spectrum and carry out a sub spectral or spectral search against a database
Slide 11. The result of a subspectral search, as defined in the previous slide, against a spectral database.
Slide 12. It is also possible to carry out sub structure searches against any of the databases, eg: carbon, proton, fluorine, phosphorus.
Slide 13. It is also possible to carry out sub structure searches against any of the databases, eg: carbon, proton, fluorine, phosphorus.
Slide 14. It is also possible to carry out sub structure searches against any of the databases, eg: carbon, proton, fluorine, phosphorus.
Slide 15. The result of the substructure search for the fragment defined in the previous slide against the internal carbon shift database.
Slide 16. The structure/substructure search can also be carried out against spectral databases, for example databases of 2D spectra.
Slide 17. By using the add window mode it is possible to search the database for more than one spectrum for a molecule and display those spectra in tiled windows.
Slide 18. When the user is ready to start assigning the data the structure is attached to the spectrum.
Slide 19. Assignment can be done fully automatically using the structure, and the chemical shift information.
Slide 20. Manual assignment can also be carried out by clicking on an atom and dragging the cursor to the relevant peak. Assignments that result from automatic assignment can also be edited in this way.
Slide 21. The spectrum and parameters can be stored in a database for future retrieval
Slide 22. There are 16000 user definable fields, and these are all searchable. It is also possible to link these fields to user data such as notebook number, registry numbers, etc, etc.
Slide 23. There are 16000 user definable fields, and these are all searchable. It is also possible to link these fields to user data such as notebook number, registry numbers, etc, etc.
Slide 24. There are 16000 user definable fields, and these are all searchable. It is also possible to link these fields to user data such as notebook number, registry numbers, etc, etc.
Slide 25. Assignments can be added to a user defined database of assignments which will then be used to increase the accuracy of future predictions/assignments
Slide 26. Structure Elucidation
Slide 27. PPT Slide
Slide 28. PPT Slide
Slide 29. PPT Slide
Slide 30. Due to the fully integrated nature of the software it is easy to pass shifts, mutiplicities, and intensities to Structure Elucidator
Slide 31. If other spectroscopic data is available it can be added to reduce the number of possible correct answers.
Slide 32. If other spectroscopic data is available it can be added to reduce the number of possible correct answers.
Slide 33. If other spectroscopic data is available it can be added to reduce the number of possible correct answers.
Slide 34. If other spectroscopic data is available it can be added to reduce the number of possible correct answers.
Slide 35. Review fragments and molecule(s) generated by Structure Elucidator
Slide 36. Review fragments and molecule(s) generated by Structure Elucidator
Slide 37. Combinatorial Chemistry Application
Slide 38. The first step is to select the NMR data and attach the relevant structure to each spectrum
Slide 39. The first step is to select the NMR data and attach the relevant structure to each spectrum
Slide 40. The first step is to select the NMR data and attach the relevant structure to each spectrum
Slide 41. Once the NMR files have been selected and the structures attached the raw data can be imported and processed via the Macro.
Slide 42. Processed spectrometer data can be imported in the same way by deselecting the processing options.
Slide 43. Once the NMR data has been imported/processed it is loaded into a COMBI NMR database for analysis. The wells are grey as no scoring has been done.
Slide 44. To score the plate the module calculates the proton spectrum for the molecule in each well, and then matches the calculated spectrum to the experimental one.
Slide 45. It is possible to remove solvents and impurities from the scoring step so that they do not interfere with the result.
Slide 46. Once the plate has been scored the wells are colour coded to indicate the agreement between the calculated and experimental spectra.
Slide 47. The result of the analysis protocol can be easily reviewed for each well by right clicking on the well.
Slide 48. Either the experimental or calculated spectra can be analysed by double clicking on the spectrum.
Slide 49. Multi-subspectral searches can be carried to out, for example to search for particular R groups that should be present in the plate.
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