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1. Introduction
2. Methods for NMR-spectrum prediction (1)
3. Methods for NMR-spectrum prediction (2)
4. HOSE-Code technology
5. Quality of a prediction in HOSE-Code technology
6. Parameters for HOSE-Code prediction
7. More details on HOSE-Code
8. Query structure
9. HOSE-Code reproduces the error in references
10. Reference dataset with assignment error
11. Predictions at different number of spheres
12. Neural network (NN) is more error-tolerant
13. Comparison HOSE-NN prediction (1)
14. Comparison HOSE-NN prediction (2)
15. Quality of the prediction
16. Neural network technology
17. Parameters of quality of a prediction using NN
18. Combined application of two techniques allows:
19. Implementation of stereochemistry
20. Stereochemical effects
21. 5-alpha-androstane
22. 5-beta-androstane
23. Stereochemical summary
24. Prediction without stereochemistry
25. Prediction with stereochemistry- 5-alpha
26. Prediction with stereochemistry- 5-beta
27. Mean values are meaningless!
28. Stereochemistry in "NMRShiftDB" not supported
29. Large range needs detailed analysis
30. An example for large range
31. Prediction quality- using statistical techniques
32. Steroids: sp3-carbons / HOSE-Code prediction
33. Steroids: NN-prediction with stereochemistry
34. Steroids: NN-prediction without stereochemistry
35. Comparison HOSE-NN prediction (3)
36. Steroids: average deviation per journal
37. Steroids: average deviation per journal (2)
38. Using spectrum prediction
39. An example from 2D-processing
40. Prediction using increments
41. Arosim program - list of skeletons
42. Arosim program results
43. More details on HOSE-Code (2)
44. The main problem- the quality of the literature
45. Prediction vs. literature -an example (1)
46. Prediction vs. literature -an example (2)
47. Prediction vs. literature -an example- Iodine (1)
48. Prediction vs. literature -an example- Iodine (2)
49. Prediction vs. literature -an example (3)
50. Impact Factor and quality of C-NMR data
51. Journals sorted by impact factor (1)
52. Journals sorted by impact factor (2)
53. Average impact factor 1980-2004
54. An explanation for the impact factor correlation
55. Robot-Referee as tool for improvement
56. A matching map
57. Differences, methods and evaluation
58. Robot-referee example (1)
59. Robot-referee example (2)
60. Spectroscopic databases
61. Using spectroscopic databases

Topics Covered

• HOSE-Code technology prediction
• Neural network (NN) technology
• Comparison HOSE-NN prediction
• Combined application of two techniques
• Prediction with or without stereochemistry
• Prediction quality using statistical techniques
• Using spectrum prediction
• Prediction using increments
• Arosim program
• The quality of the literature
• Prediction vs. literature
• Impact Factor and quality of C-NMR data
• Robot-Referee as tool for improvement
• A matching map
• Using spectroscopic databases

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on June 12, 2011

Financial Disclosures

• Dr. Wolfgang Robien has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.