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Tag Archives: ChemSPiderman publications

My Publications to Date December 2008

I was asked to put together a list of publications recently and finally ended up with something that seems an accurate representation of work I’ve been involved with. I’ve been asked many times about my background so post it here for information

Antony Williams Scientific Publications (up to December 5th 2008)

1989

1. F.L. Lee, K.F. Preston, A.J. Williams, L.H. Sutcliffe, A.J. Banister, S.T. Wait, A single-crystal electron paramagnetic resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl radical Magn. Reson. Chem. 27, 1161-1165 (1989).

1990

2. D.G. Gillies, S.J. Matthews, L.H. Sutcliffe and A.J. Williams, The Evaluation of Two Correlation Times for Methyl Groups from Carbon-13 Spin-lattice Relaxation Times and nOe Data J. Magn. Reson., 86, 371 (1990)

3. P.J. Bratt, D.G. Gillies, L.H. Sutcliffe and A.J. Williams, NMR Relaxation Studies of Internal Motions – A Comparison between Micelles and Related Systems, J. Phys. Chem., 94(7), 2727 (1990)

4. R.C. Hynes, J.R. Morton, J.A. Hriljac, Y. LePage, K.F. Preston, A.J. Williams, F. Evans, M.C. Grossel and L.H. Sutcliffe, Isolated Free Radical Pairs in Rb+TCNQ- 18-crown-6 Single Crystals, J.Chem. Soc.,Chem. Commun., 5, 439 (1990)

5. P.J. Krusic, J.R. Morton, K.F. Preston, A.J. Williams and F. Lee, EPR Spectrum of the Fe2(CO)8– Radical Trapped in Single Crystals of PPN+HFe2(CO)8 , Organometallics 9, 697 (1990).

6. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, Single-crystal EPR Study of Radical Pairs in [Fe(mesitylene)22+] {C3[C(CN)2]3-}2, J. Chem. Phys. 93(4), 2222, 1990

7. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, EPR Studies of Radical Pairs [M(CO)5]2 (M = Cr, Mo, W) Trapped in Single Crystals of PPN+ HM(CO)5-, Organometallics, 9, 2298 (1990)

8. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, Electron paramagnetic resonance study of the tetracarbonyl(trimethylphosphite)tungstate(1-) radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}], Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999) 12, 3655-61(1990)

1991

9. R. Hynes, K.F. Preston, J.J. Springs, J. Tse and A.J. Williams, EPR Studies of M(CO)5 Radicals (M = Cr, Mo, W) Trapped in Single Crystals of PPh4+ HM(CO)5 , J. Chem. Soc. Faraday Trans., 87(19), 3121 (1991)

10. R.C. Hynes, J.R. Morton, K.F. Preston, A.J. Williams, F. Evans, M.C. Grossel, L.H. Sutcliffe, and S.C. Weston, An EPR Study of Isolated Free Radical Pairs in M+ 18-Crown-6 TCNQ salts (TCNQ:7,7,8,8-tetracyanoquinodimethane; M=K, Rb), J. Chem. Soc. Faraday Trans., 87(14), 2229 (1991)

11. L.M. Bull, D.G. Gillies, S.J. Matthews, L.H. Sutcliffe, and A.J. Williams, Carbon-13 NMR Relaxation Study of the Overall and Internal Motions in Compounds Containing n-Octyl Chains, Magn. Reson. Chem., 29, 273 (1991)

12. K.F. Preston, J.J. Springs, and A.J. Williams, The EPR Spectrum of (C5Me5)MoCl2(PMe3) in Solution and Trapped in Single Crystals of (C5Me5)MoCl(PMe3)(N2), Inorg. Chem., 30, 113 (1991)

13. J.H. MacNeil, A.C. Chiverton, S. Fortier, M.C. Baird, R.C. Hynes, A.J. Williams, K.F. Preston and T. Ziegler, An X-ray Crystallographic and Single-Crystal EPR Investigation of the Cationic, Iron-Centred Radical Tricarbonylbis(triphenylphosphine)iron(I). A Theoretical Examination of the Structural Preferences of Five-Coordinated Seventeen-Electron Complexes, J. Am. Chem. Soc., 113, 9834 (1991)

14. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chromium, tungsten) trapped in single crystals of bis(triphenylphosphino)imium salt, PPN+HS[M(CO)5]2-, Organometallics, 10, 180-5 (1991)

15. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, X-Ray Crystallographic, Single-Crystal EPR, and Theoretical Study of Metal-Centred Radicals of the Type {C5R5Cr(CO)2L} (R=H,Me; L=CO, Tertiary Phosphine), J. Am. Chem. Soc., 113, 542 (1991)

16. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, EPR Spectra in gamma-irradiated PPN+ HFeW(CO)9 Crystals, Magn. Reson. Chem., 29, 476 (1991)

17. R. Roy, F.D. Tropper and A.J. Williams, 1H and 13C Chemical Shift Assignments of Para-Substituted O-aryl b-D-N-acetyl glucopyranosides, Magn. Reson. Chem., 29, 852 (1991)

18. R. Duchateau, A.J. Williams, S. Gambarotta and M.Y.Chiang, Carbon-Carbon Double-Bond Formation in the Intermolecular Acetonitrile Reductive Coupling Promoted by a Mononuclear Titanium (II) Compound. Preparation and Characterization of Two Titanium (IV) Imido Derivatives, Inorg. Chem. 30, 4863 (1991)

1992

19. J. Milne and A.J. Williams, Exchange Processes in Diselenium and Selenium-sulphur Dihalides, Se2X2, SeSX2 (X = Br, Cl). A 77Se 2D-EXSY Study, Inorg. Chem., 31, 4534 (1992)

20. L.A. Denys, A.J. Williams and G. Sachs, 2D Hetero- and Homonuclear NMR Study of a K+ Competitive Fluorescent Inhibitor of the H,K-ATPase, Bull. Magn. Reson., 15, 89 (1992)

21. J-C. Bradley, T. Durst, and A. J. Williams, Thermolysis of 2-Benzylidenebenzocyclobutenols, J. Org. Chem., 57, 6575 (1992)

1993

22. R. Roy, F.D. Tropper, A.J. Williams and J.R. Brisson, Global and Internal Molecular Dynamics of Poly(acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranosides) Glycopolymers from 13C NMR Relaxation Studies, Can. J. Chem., 71, 12 (1993)

1994

23. A.J. Williams and J.-C. Bradley, Analysis of the C13 and H1 Spectra of Mixtures of Benzylidene Derivatives, Magn. Reson. Chem. 32, 496 (1994)

24. B. Antalek, S.Song, L. Oppeheimer, A.J. Williams, E. Garcia and J. Texter, Cosurfactant-Induced Electron Transfer in Highly Resistive Microemulsions, Langmuir, 9, 2782 (1994)

25. D.D. Miller, W. Lenhart, B. Antalek, A.J. Williams and M.J. Hewitt, The Use of NMR to Study Sodium Dodecyl Sulfate-Gelatin Interactions, Langmuir, 10, 68 (1994)

26. B. Antalek, A.J. Williams, E. Garcia and J. Texter, NMR Analysis of Interfacial Structure Transitions Accompanying Electron Transfer Threshold Transitions in Reverse Microemulsions, Langmuir, 10, 4459, (1994)

1995

27. R. Hynes, P.J. Krusic, K.F. Preston, J.J. Springs, A.J. Williams and J.S. Miller, Single Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6 Tetracyano-p-benzoquinone. Evidence for an Interdimer Triplet Exciton, JACS, 117, 2547 (1995)

28. M.R. Detty, D. Young and A.J. Williams, A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenpyrilium Trimethine Dyes, J. Org. Chem. 60, 6631 (1995)

29. R. Roy, F. Tropper and A.J. Williams, Substituent-induced chemical shifts of aromatic carbon centers in a series of non-acetylated and peracetylated para-substituted aryl 2-N-acetamido-2-deoxy-b-D-glucopyranosides, Magnetic Resonance in Chemistry 33, 981 (1995)

30. M.R. Detty, M.J. Hewitt, A.J. Williams and M. McMillan, H-1 NMR Exchange Reactions in Te(IV) Derivatives with Cleavage of Te-N Bonds, Organometallics 14, 5258 (1995)

1996

31. R.Lok, R. Leone and A.J. Williams, Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations, Journal of Organic Chemistry 61(10), 3289 (1996)

32. B. Antalek, A.J. Williams and J. Texter, Self-diffusion near the percolation threshold in reverse microemulsions, Phys Rev. E. 54 (6), 5913 (1996)

1997

33. B. Antalek, A.J. Williams, J. Texter, J. Feldman, G. Yuri and N. Garti, Microstructure Analysis at the Percolation Threshold in Reverse Microemulsions, Colloids and Surfaces A: Physicochemical and Engineering Aspects 128, 1 (1997)

34. B. Antalek, A.J. Williams and J. Texter, Observation of a Reverse Micelle to Sponge Phase Transition, J. Chem. Phys. 106, 7869-7872 (1997)

35. D.E. Brown, A.J. Williams and D. McLaughlin, WIMS – A Web-based Information Management System, Trends in Analytical Chemistry, 16, 370 (1997)

1998

36. A.J. Williams, Combining Sample, Structural, and Spectral Information in an Information Management System, Sci. Comput. Auto. 15, 60 (1998).

37. M. Foster, E. Kolovanov, S. Mabury, A. Marsella and A.J. Williams, Log P, partition coefficients of selected benzoylphenylurea insecticides, EnviroAnalysis 731 (1998)

1999

38. A.J. Williams and A. Yerin, The Need for Systematic Naming Software Tools for Exchange of Chemical Information, Molecules, 9, 255 (1999)

2000

39. M.E. Elyashberg, K.A. Blinov and A.J. Williams, Computer-aided Molecular Structure Elucidation on the Basis of 1D and 2D NMR Spectra, Applied Magnetic Resonance, (May 2000)

40. A.J. Williams, Recent Advances in NMR Prediction and Automated Structure Elucidation Software, Current Opinion in Drug Discovery & Development 3, 298 (2000)

41. A.J. Williams and S.G. Golotvin, Improved baseline correction and modeling of FT NMR spectra, J. Magn. Reson, 146, 122 (2000)

2001

42. K.A. Blinov, M.E. Elyashberg, S.G. Molodtsov, A.J. Williams and E.R. Martirosian, An Expert System for Automated Structure Elucidation Utilizing 1H-1H, 13C-1H, and 15N-1H 2D NMR correlations, Fresenius J. Anal. Chem., 369, 709 (2001)

43. A.J. Williams, V. Lashin and M. Lee, An integrated desktop mass spectrometry processing and molecular structure management system, Spectroscopy 16, 38 (2001)

2002

44. G.E. Martin, C.E. Hadden, D.J. Russell, B.D. Kaluzny, J.E. Guido, W.K. Duholke, B.A. Stiemsma, T.J. Thamann, R.C. Crouch, K.A. Blinov, M.E. Elyashberg, E.R. Martirosian, S.G. Molodtsov, A.J. Williams, P.L. Schiff, Jr., Identification of Degradants of a Complex Alkaloid Using NMR Cryoprobe Technology and ACD/Structure Elucidator, J. Heterocyclic Chem. 39, 1241 (2002)

45. M.E. Elyashberg, K.A. Blinov, A.J. Williams, E.R. Martirosian, S.G. Molodtsov, Application of a New Expert System for the Structure Elucidation of Natural Products from the 1D and 2D NMR Data, J. Nat. Prod., 65, 693 (2002)

46. S. Golotvin and A.J. Williams, A new approach to automated first-order multiplet analysis. Magn Reson Chem. 40, 331 (2002)

47. G . E. Martin, C .E. Hadden, D. J. Russell, B. D. Kaluzny, J. E. Guido, W. K. Duholke, B. A. Stiemsma, T. J. Thamann, R. C. Crouch, K. A. Blinov, M. E. Elyashberg, E. R. Martirosian, S. G. Molodotsov, A. J. Williams, and P. L. Schiff, Jr., Identification of Degradants of a Complex Alkaloid Using NMR Cryoprobe Technology and ACD/Structure Elucidator, J. Heterocyclic Chem., 39 1241-1250 (2002).

2003

48. D. G. Gillies, L. H. Sutcliffe and A. J. Williams, Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous potassium hexacyanocobaltate (III) Magn Reson Chem. 40, 57 (2002)

49. A. J. Williams. Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science, Current Topics in Medicinal Chemistry, 2, 99 (2002)

2003

50. K. A. Blinov, D. Carlson, M. E. Elyashberg, G. E. Martin, E. R. Martirosian, S. Molodtsov, and A. J. Williams, Computer-Assisted Structure Elucidation of Natural Products with Limited 2D NMR Data: Applications of the StrucEluc System, Magn. Reson. Chem., 41, 359-372 (2003).

51. G. E. Martin, D. J. Russell, K. A. Blinov, M. E. Elyashberg and A. J. Williams, Applications and Advances in Cryogenic NMR Probes & Computer-Assisted Structure Elucidation. Ann. Magn. Reson., 2, 1-31 (2003)

52. A.J. Williams. Recent Advances in NMR Prediction and Automated Structure Elucidation Software. Current Opinion in Drug Discovery & Development, 3, 298 (2003)

53. K. Blinov, M. Elyashberg, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, M. H. M. Sharaf, P. L. Schiff, Jr., R. C. Crouch, G. E. Martin, C. E. Hadden, and J. E. Guido, “Quindolinocryptotackieine: The Elucidation of a Novel Indoloquinoline Alkaloid Structure through the Use of Computer-Assisted Structure Elucidation and 2D-NMR,” Magn. Reson. Chem., 41, 577-584 (2003).

54. M. E. Elyashberg, K. A. Blinov, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, and G. E. Martin, Automated Structure Elucidation – The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System, J. Heterocyclic Chem., 40, 1017-1029 (2003).

2004

55. M. E. Elyashberg, K. A. Blinov, A. J. Williams, S. G. Molodtsov, G. E. Martin, and E. R. Martirosian, Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments, J. Chem. Inf. Comput. Sci. 44, 771-792 (2004).

56. A. J. Simpson, B. Lefebvre, A. Moser, A.J. Williams, N. Larin, M. Kvasha, W. L. Kingery and B. Kelleher. Identifying residues in natural organic matter through spectral prediction & 2D NMR datasets. Magn. Reson. Chem. 42, 14 (2004)

57. S. G. Molodtsov, M. E. Elyashberg, K. A. Blinov, A. J. Williams, E. E. Martirosian, G. E. Martin, and B. Lefebvre. Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data. J. Chem. Inf. Comp. Sci., 44, 1737-1751 (2004)

58. G. J. Sharman, I. C. Jones, M. P. Parnell, M. C. Willis, M. F. Mahon, D. V. Carlson, A. J. Williams, M. E. Elyashberg, K. A. Blinov, S. G. Molodtsov. Automated structure elucidation of two products in a reaction of an a,b -unsaturated pyruvate. Magn. Reson. Chem. 42, 567 (2004)

59. J. Meiler, B. Lefebvre, A.J Williams and M. Hachey. Using neural networks for 13C NMR chemical shift prediction-comparison with traditional methods. J. Magn. Reson. 171, 1 (2004)

2005

60. Y. D. Smurnyy, M. E. Elyashberg, K. A. Blinov, B. A. Lefebvre, G. E. Martin, and A. J. Williams, Computer-Aided Determination of Relative Stereochemistry and 3D Models of Complex Organic Molecules from 2D NMR Spectra, Tetrahedron, 61, 9980-9989 (2005).

61. K. A. Blinov, N. I. Larin, M. P. Kvasha, A. Moser, A. J. Williams, and G. E. Martin, Analysis and Elimination of Artifacts in Indirect Covariance NMR Spectra via Unsymmetrical Processing, Magn. Reson. Chem., 43, 999 (2005).

2006

62. K. A. Blinov, N. I. Larin, A. J. Williams, K. A. Mills, and G. E. Martin, Unsymmetrical Covariance Processing of COSY or TOCSY and HSQC NMR Data to Obtain the Equivalent of HSQC-COSY and HSQC-TOCSY Spectra, J. Heterocyclic Chem., 43, 145-147 (2006).

63. S. S. Golotvin, E. Vodopianov, B. A. Lefebvre, A. J. Williams, and T. D. Spitzer. Automated structure verification based on 1H NMR prediction. Magn. Reson. Chem., 44, 524 (2006)

64. K. A. Blinov, N. I. Larin, A. J. Williams, M. Zell, and G. E. Martin, Long-Range Carbon-Carbon Connectivity via Unsymmetrical Indirect Covariance Processing of HSQC and HMBC NMR Data, Magn. Reson. Chem., 44, 143-147 (2006).

65. A.J. Simpson, B. Lam, M.L. Diamond, D.J. Donaldson, B. Lefebvre, A. Moser, A.J. Williams, N. Larin and M. Kvasha. Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy. Chemosphere, 63, 142 (2006)

66. M. E. Elyashberg, K. A. Blinov, A. J. Williams, S. G. Molodtsov, and G. E. Martin, Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete? J. Chem. Inf. Model. 46, 1643-1656 (2006).

67. A. J. Simpson, W. L. Kingery, B. Lefebvre, A. Moser, A.J. Williams, M. Kvasha and B.P. K8elleher. The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes. Langmuir 22, 4498 (2006)

68. G. M. Rishton, K. LaBonte, A. J. Williams, K. Kassam and E. Kolovanov. Computational approaches to the prediction of blood-brain barrier permeability: a comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer’s disease Current Opinion in Drug Discovery & Development, 9, 303 (2006)

2007

69. K. A. Blinov, A. J. Williams, B. D. Hilton, P. A. Irish, and G. E. Martin, The Use of Unsymmetrical Indirect Covariance NMR Methods to Obtain the Equivalent of HSQC-NOESY Data, Magn. Reson. Chem., 45, 544-546 (2007). 10.1002/mrc.1998

70. M. E. Elyashberg, K. A. Blinov, S. G. Molodtsov, A. J. Williams, and G. E. Martin, Fuzzy Structure Generation: An Efficient New Tool for Computer-Aided Structure Elucidation (CASE), J. Chem. Inf. Model., 47, 1053-1066 (2007). 10.1021/ci600528g

71. G. E. Martin, P. A. Irish, B. D. Hilton, K. A. Blinov, and A. J. Williams, Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks, Magn. Reson. Chem., 45, 624-627 (2007). 10.1002/mrc.2029

72. G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of 13C-15N HSQC-IMPEACH and 13C-15N HMBC-IMPEACH Correlation Spectra of the Alkaloid Vincamine, Magn. Reson. Chem., 45, 883-888 (2007).

73. G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, 13C-15N Connectivity Networks via Unsymmetrical Indirect Covariance Processing of 1H-13C HSQC and 1H-15N IMPEACH Spectra, J. Heterocyclic Chem., 44, 1219-1222 (2007).

74. G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, Using Unsymmetrical Indirect Covariance Processing to Calculate GHSQC-COSY Spectra, J. Nat. Prod., 70, 1393-1396 (2007). 10.1021/np070221j

75. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, 13C-15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine, J. Nat. Prod., 2007, 70, 1966-1970 10.1021/np070361t

76. S. S. Golotvin, E. Vodopianov, R. Pol, B. A. Lefebvre, A. J. Williams, R. D. Rutkowske and T. D. Spitzer, Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813

77. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Long-Range Homonuclear Couplings via Covariance Processing of GCOSY Spectra, Magn. Reson. Chem., submitted (2007).

78. M. E. Elyashberg, A. J. Williams, and G. E. Martin. Computer-Assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. Review article. Progress in NMR Spectroscopy (2007) 10.1016/j.pnmrs.2007.04.003

79. B. Lam, A. Baer, M. Alaee, B. Lefebvre, A. Moser, A. J. Williams, and A. J. Simpson. Major Structural Components in Freshwater Dissolved Organic Matter, Environ. Sci. Technol., 41 (24), 8240–8247 (2007) 10.1021/es0713072

80. K. A. Blinov, C. Steinbeck, M. E. Elyashberg, and A. J. Williams, The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source, J. Chem. Inf. Model., 48 (3), 550 -555, 2008. 10.1021/ci700363r

2008

81. Y. D. Smurnyy, K. A. Blinov, T. S. Churanova, M. E. Elyashberg, and A. J. Williams. Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches, J. Chem. Inf. Model. 48, 128-134, 2008

82. A.J. Williams, A perspective of Publicly Accessible/Open Access Chemistry Databases, Drug Discovery Today, 13(11/12), 502-506, 2008

83. A.J. Williams, Internet-based tools for communication and collaboration in chemistry, Drug Discovery Today, 13(11/12), 495-501, 2008

84. A.J. Williams, Public Chemical Compound Databases, Current Opinions in Drug Discovery, 11(3), 393-404, 2008

85. M. E. Elyashberg, K. A. Blinov, S. G. Molodtsov, E. D. Smurny, A.J. Williams and T.S. Churanova, Progress in Qualitative Chemometrics: Computer-Assisted Methods for Molecular Structure Elucidation. Submitted to J. Chemometrics.

86. Y. D. Smurnyy, K. A. Blinov, T. S. Churanova, M. E. Elyashberg, and A. J. Williams. Development of a fast and accurate method of 13C NMR chemical shift prediction. Submitted to J. Chemometrics.

87. J.C. Bradley, K. Owens and A.J Williams, Chemistry Crowdsourcing and Open Notebook Science, Nature Precedings : doi:10.1038/npre.2008.1505.1 (2008)

88. J.C Bradley, K. Mirza, K. Owens, T. Osborne and A.J. Williams, Optimization of the Ugi reaction using parallel synthesis and automated liquid handling, Nature Precedings : hdl:10101/npre.2008.2237.1 (2008)

89. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Using Indirect Covariance Spectra to Identify Artifact Responses in Unsymmetrical Indirect Covariance Calculated Spectra, Magn. Reson. Chem., 46, 138-143 (2008).

90. M. E. Elyashberg, A. J. Williams, D. C. Lankin, G. E. Martin, J. Porco, W. F. Reynolds, and C. Singleton, Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation – Revising the NMR Assignments of Hexacyclinol, J. Nat. Prod., 71, 581-588 (2008).

91. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra – enhanced visualization of 2JCH and 4JCH correlation responses. J. Heterocyclic Chem., 45, 1109-1113 (2008).

92. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts. Magn. Reson. Chem. 46, 997-1002, (2008).

93. M.E. Elyashberg, K.A. Blinov and A.J. Williams, A Systematic Approach for the Generation and Verification of Structural Hypotheses. Accepted for Publication in Magn. Reson. Chem..

94. M. E. Elyashberg, A. J. Williams, and K.A. Blinov, The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry. Accepted for Publication to Magn. Reson. Chem.

95. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Modulation effects in GHSQC-COSY Spectra Calculated Using Unsymmetrical Indirect Covariance Processing Methods, manuscript in preparation (2008).

PUBLISHED PAPERS AND OTHER MATERIALS (Unrefereed)

1. A.J. Williams and B. Antalek, 900G/cm Self Diffusion Measurements in a Narrow Bore 500 MHz NMR Spectrometer, TAMU NMR Newsletter, 434 (1994)

2. A.J. Williams, Management of Spectroscopy-Based LIMS Information, LIMS/Letter 4(3), p. 14, (1998).

3. A.J. Williams, Web-Based LIMS Systems for Analytical R & D Laboratories, Scientific Computing World (May 1998)

4. A.J. Williams, JCAMP : The continuing saga of a “Standard” File Format for NMR, NMR Newsletter (May 1998)

5. A.J. Williams, Shift Assignment Errors in the Published Literature – the Impact on Computational Shift Prediction, NMR Newsletter 485, (1999)

6. A.J. Williams, Industry Insight – The Need for Systematic Naming, Sci. Computing and Automation, (September 1999)

7. A.J. Williams and D. McLaughlin, Spectroscopy management needs as part of an analytical laboratory information management system, Spectroscopy 14, 38 (1999)

8. A.J. Williams and V. Kulkov, A corporate solution for structure-based chromatography and spectroscopy management, Editor(s): Collier, Harry. Proceedings of the International Chemical Information Conference, Annecy, France, Oct. 25-28, 1999, 113-118. Publisher: Infonortics Ltd., Tetbury, UK

9. A.J. Williams , Integrated Molecular Structure and Chromatography Management, Scientific Computing and Instrumentation (August 2000)

10. A.J. Williams and H. Hoffmann, Massenspektren und Strukturen: Schnelle Hilfe gegen Kopfzerbrechen!, The GDCh, “Blaue Blätter” magazine, Germany (September, 2000)

11. A.J. Williams, E. Kolovanov and H. Hoffmann, ACD/ChromManager:Ein Chromatographie-Daten-System mit Molekulstruktur-Management
The GIT magazine, Germany, Austria and Switzerland, (February, 2000)

12. A.J. Williams, Offline Processing of Bruker Digitally Filtered NMR Data, NMR Newsletter, (February 2000)

13. A.J. Williams and S.G. Golotvin, Automated First-Order Multiplet Analysis, The NMR Newsletter, (December 2000)

14. A.J. Williams and E. Kolovanov, A chromatography data system with integrated molecular structure management, American Laboratory, 32, 22 (2000)

15. A.J. Williams and S.G. Golotvin, Advances in Baseline Correction Applications to Metabonomics Data, The NMR Newsletter, (December 2000)

16. A.J. Williams, ChemSpider and Its Expanding Web Builds a Structure Centric Community for Chemists, Chemistry International, IUPAC

Book Chapters

1. Interfacial Packing Transition of AOT in Reverse Microemulsions, Dynamic Properties of Interfaces & Association Structures, 183-195, D.O. Shah, Ed.AOCS Press,Champaign, IL (1996)

2. Long-range 1H-15N heteronuclear shift correlation, Annual Reports on NMR Spectroscopy 55, 1 (2005), G.E. Martin and A.J. Williams

3. Software for interactive curve resolution using SIMPLISMA. Progress in Chemometrics Research, Chapter 10, 119-135 (2005) Publ: Nova Science Publishers, Inc., Hauppauge, N. Y.

4. The ACS Style Guide: Effective Communication of Scientific Information (An American Chemical Society Publication) by Anne M. Coghill and Lorrin R. Garson, Chapter 17, Chemical Structures (2006), A.J. Williams

5. Applications of 15N NMR spectroscopy in alkaloid chemistry, G.E. Martin, A.J. Williams and M. Solntseva, Editor(s): Fattorusso, Ernesto; Taglialatela-Scafati, Orazio. Modern Alkaloids, (2008), 409-471. Publisher: Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany

6. Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation, Encyclopedia of NMR Spectroscopy, Wiley (2008), G.E. Martin and A.J. Williams

7. Automated Identification and Conversion of Chemical Names to Structure Searchable Information, A.J. Williams and A. Yerin, Chemical Information Mining: Facilitating Literature-Based Discovery, (2008), ISBN-10:1420076493

8. Fundamentals of Spectroscopy: LIMS (Laboratory Information Management Systems), A.J. Williams, Encyclopedia of Spectroscopy & Spectrometry, 2nd Ed, Elsevier (2009), Submitted for Publication

 
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