All Stories

  1. HMBC‐1,n‐ADEQUATE spectra calculated from HMBC and 1,n‐ADEQUATE spectra
  2. How Computer-Assisted Structure Elucidation was used to correct a structure in the literature
  3. InChIKey collision resistance: an experimental testing
  4. Applying Atomic Force Microscopy and Computer Assisted Structure Elucidation in Tandem
  5. A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi
  6. 1JCC‐edited HSQC‐1,n‐ADEQUATE: a new paradigm for simultaneous direct and long‐range carbon–carbon correlation
  7. HMBC‐1,1‐ADEQUATE via generalized indirect covariance: a high sensitivity alternative to n,1‐ADEQUATE
  8. Blind trials of computer-assisted structure elucidation software
  9. Elucidating "Undecipherable" Chemical Structures Using CASE
  10. HSQC-1,1-ADEQUATE and HSQC-1,n-ADEQUATE: Enhanced Methods for Establishing Adjacent and Long-Range 13C–13C Connectivity Networks
  11. HSQC‐1,n‐ADEQUATE: a new approach to long‐range 13C13C correlation by covariance processing
  12. HSQC‐ADEQUATE: an investigation of data requirements
  13. HSQC–ADEQUATE correlation: a new paradigm for establishing a molecular skeleton
  14. ChemInform Abstract: Structural Revisions of Natural Products by Computer‐Assisted Structure Elucidation (CASE) Systems
  15. ChemInform Abstract: Computer‐Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream
  16. Enhanced automated structure elucidation by inclusion of two‐bond specific data
  17. Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators?
  18. How many chemical structures in the literature can be corrected using computer analysis of NMR data
  19. Development of a fast and accurate method of 13C NMR chemical shift prediction
  20. Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
  21. The application of empirical methods of 13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry
  22. A systematic approach for the generation and verification of structural hypotheses
  23. Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts
  24. Unsymmetrical indirect covariance processing of hyphenated and long‐range heteronuclear 2D NMR spectra ‐ Enhanced visualization of 2JCH and 4JCH correlation responses
  25. Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source
  26. Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol
  27. New computer-assisted methods for the elucidation of molecular structure from 2-D spectra
  28. Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra
  29. Toward More Reliable 13C and 1H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches
  30. 13C−15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine
  31. Using mathematical processing techniques to build molecular skeletons from NMR data
  32. Application of unsymmetrical indirect covariance NMR methods to the computation of the 13C↔15N HSQC‐IMPEACH and 13C↔15N HMBC‐IMPEACH correlation spectra
  33. Indirect covariance mathematical processing to create an equivalent GHSQC-TOCSY experiment
  34. Introducing ambiguity of data interpretation can provide better answers for interpreting NMR data
  35. Identifying 15N-13C connectivity networks using covariance processing techniques of NMR data
  36. Mathematical generation of HSQC-NOESY data equivalent data using covariance processing approaches
  37. Fuzzy Structure Generation:  A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)
  38. Are Deterministic Expert Systems for Computer‐Assisted Structure Elucidation Obsolete?
  39. Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecules!
  40. Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC‐COSY or HSQC‐TOCSY spectra
  41. Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  42. Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra
  43. Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing
  44. Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.
  45. Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  46. Automated structure elucidation of two unexpected products in a reaction of an α,β‐unsaturated pyruvate
  47. Structure Elucidator:  A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  48. Automated structure elucidation — the benefits of a symbiotic relationship between the spectroscopist and the expert system
  49. Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer‐assisted structure elucidation and 2D NMR
  50. Computer‐assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
  51. Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
  52. Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data
  53. An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations
  54. A new approach to computer-aided molecular structure elucidation: the expert system Structure Elucidator
  55. CC bond activation of cyclopropane ring in hydrosilylation catalyzed by wilkinson complex