MEETING PROGRAMS
ASIS Executive Director After seven years on the staff of ASIS, Joshua I. Smith resigned as Executive Director on July 15, 1976, to accept a position as Vice-president of Herner and Company, a
Washington, D.C.-based information and library systems consulting firm and publisher. The ASIS Council has named Mr. Samuel B. Beatty, presently Assistant Executive Director, to be the Managing Director.
MEETING PROGRAMS Division of Chemical Information 172nd National Meeting of t h e American Chemical Society San Francisco, California, August 29-September 3, 1976
B. M. Vasta, Chairman M. H. Reslock, Secretary
TUESDAY (August 31,1976)
MONDAY (August 30,1976) Symposium on Application of Nonnumerical Mathematics in Chemistry
Symposium on Information Handling and Processing by the Food and Drug Administration
W. T. Wipke, Presiding
S. Bellman, Presiding
9:OO 9:10 9:40 10: 10
10:40 11 :10 2:OO 2:30 3:OO 3:30 4:OO
4: 30
Introductmory Remarks 1 . Generalized Stereoisomerization Modes. K. Mislow, J. G. Nourse 2. Applications of Permutation Group Theory in Chemistry. C. A. Mead 3. Molecular Symmetry. The Automorphism Group of a Stereochemical Graph: Interpretation and Application. W. T. Wipke, H. Braun 4. Symmetry in Structure Manipulation: Double Coset Techniques. H. Brown, R. E. Carhart, I). H. Smith 5 . Molecular Structures as Relational Systems. A . Dreiding, K. Wirth, M. Huber 6 , Nonnumerical Techniques for Carrying Out and Interpreting ab Initio Molecular Calculations. C. Bender 7. Isospectral Molecules, All-Valence Electron Calculatioms. W. C. Herndon, E. Wasserman, Z. R. Wasserman 8. Graphs and Networks for Chemical Kinetics 0 . Sinanoilu 9. The Algebra of Reaction Matrices and Their Basis Vecl:ors, and the Deductive Solution of Chemical Problems by Computers. I. Ugi 10. Symmetry Properties of Graphs. M. Randid Concluding Remarks
Introductory Remarks 9:OO 9:lO 11. Human Safety Data Collection and Evaluation for the Approval of New Animal Drugs. M. K. Perez 9:40 12. USP and the Development of Drug Standards. D. Banes Intermission 1O:lO 10:15 13. The Establishment of Official Analytical Methodology. W. Horowitz 10:45 14. Application of Tolerances, Standards and Methodology in the Enforcement of the Food, Drug and Cosmetic Act. H. P. Eiduson 11:15 15 New Approaches to Analytical Problems at the FDA. T. Cairns Divisional Luncheon 12:oo General- On-Line Retrieval
B. M. Vasta, Presiding 2:oo Introductory Remarks 2:05 16. Comparative Costs of On-Line Retrieval via Hierarchical Coding and Natural Language. S. Hecht 2:30 17. On-Line Retrieval of Chemical Information in a Drug Development Program. G. F. Hazard, Jr., S. Richman
Journal of Chemical Information and Computer Sciences. Vol. 16, No. 3 , 1976
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MEETING PROGRAMS 3:OO 18. A Chemical Substructure Search System
Based on CA Index Nomenclature. R. G. Dunn, W. Fisanick, A. Zamora 3:30 19. Improved Access to the Chemical Literature. l? F. Rusch, T. M. Crawford 4:OO 20. Chemical Searching Capabilities of Chemline. B. M. Vasta, M. L. Spann 4:30 21. Comparison of the Retrieval Effectiveness of Chemical Abstracts Condensates and Chemical Abstracts Subject Index Alert. D. L. Dayton, M. J. Fletcher, C. W. Moulton, J. J. Pollock, A. Zamora 5 :oo Divisional Business Meeting 6:OO Divisional Social Hour WEDNESDAY (September 1, 1976) General
P. F. Sorter, Presiding 9:OO Introductory Remarks 9:05 22. Computer Output Microfilm as a Publishing Alternative for Large Chemical Indexes. G. S. Revesz, H. A. Lawlor 9:35 23. NTIS Information Services for Chemists. M. J. Josephs
10:05 24. Proposed Data and Concept Tags in Toxline. B. M. Vasta, D. F. Zaye 10:35 Intermission 10:35 25. Duplication in the Chemical Literature. 11. A Systematic Study for the Years 1971-1974. H. A . Lawlor, J. P. Batzig 11 : 15 26. UKCIS Macroprofiles-Serving Current Awareness Needs with Selected Bibliographies. F. H. Barker, A. K. Kent Symposium on Citation Searching
C. H. O’Donohue, Presiding 2:OO 27. Citation Indexing as an Alternative Approach to the Chemical Literature. D. J. Hoffman 2:25 28. The Science Citation Index and Chemistry. T. W. DeWitt, R. S. Nicholson,M. K . Wilson 2:55 29. The Conceptual Basis, Scope and Structure of Science Citation and Other Information Indexes in Chemistry and Biology. G. Gorin, 0. C. Dermer 3:20 30. Characteristics of Highly Cited Chemistry Literature. H. G. Small Workshops on Citation Indexing and Index 3145 Chemicus System 6:OO Concluding Remarks
Division of Computers in Chemistry 172nd National Meeting of the American Chemical Society San Francisco, California, August 29-September 3,1976
P. Lykos, Chairman R. J . Marcus, Secretary
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SATURDAY (August 28), 9 A.M. 5 P.M. University of California, Santa Cruz ACS Workshop on Computers in Chemistry Joint with Division of Chemical Education, Inc. J. W. Moore, Coordinator SUNDAY (August 29), 9 A.M. - 5 P.M. University of California, Santa Cruz ACS Workshop on Computers in Chemistry Joint with Division of Chemical Education, Inc. J. W. Moore, Coordinator MONDAY (August 30, 1976)
9:45 9:55 10:40 10:50 11:05 11:50 2:oo 2:45 2:55
Symposium on Algorithms for Chemical Computation R. E. Christoffersen, Presiding 9:OO 184
1. Graph Algorithms in Chemical Computation. R. Tarjan
3:40 3:50 4:05 4:50
Journal of Chemical lnformation and Computer Sciences, Vol. 16, No. 3. 1976
Discussion 2. Algorithm Design in Computational Quantum Chemistry. E. R. Davidson Discussion Coffee Break 3. Algorithms for Molecular Scattering. R. Gordon Discussion 4. Algorithms for Infrequent Dynamical Events in Condensed Systems. C. H. Bennett Discussion 5. Newer Computing Techniques for Molecular Structure Studies by X-ray Crystallography. D. J. Duchamp Discussion Coffee Break 6. Algorithm in the Computer Handling of Chemical Information. L. O’Korn Discussion
MEETING PROGRAMS WEDNESDAY (September 1,1976)
TUESIDAY (August 3 1,1976) General Papers
Symposium on Computer-Generated Graphics- On-Line Problem Solving
E. C. Olson, Presiding
S. M. Johnson, Presiding
9:OO
9:20 9:25
9:45 9:50 1O:lO 10:15 10:35 10:40 11 :oo 11 :05 11 :25 11:30 11 :50
7. Chemical Kinetics Modelling for Everyman. An Algorithm for the Stiff Equation Problem. W.M. ,Vfoore, J. P. Kennealy, T. K. Eccles Discussion 8. MINEQL: A General Algorithm for the Computation of Chemical Equilibrium in Aqueous Systems. J. C. Westall, J. L. Zachary, F. M. M. Morel Discussion 9. Interactive Graphics for NMR Analysis. The Two-Site Exchange Problem. H. M. Bell Discussion 10. A Student Project for Introducing Computer Interfacing Techniques. F. A . Settle, Jr., P. B. Pi:ters Discussion 1 1. Teaching Hands-In Interfacing Using an Instrument Simulator. R. E. Dessy, H. Wohltjen, J. Leone, M. Starling Discussion 12. Use of Some Library Programs for Sorting Chemicals by Name and Effect. R. J. Marcus, E. E. Gloye, E. T. Florance Discussion 13. Two Models to Demonstrate Exper Sim and Its Use in Chemistry. J. L. Bordley, Jr. Discussion
9:OO Introduction and Demonstration Schedule 9:15 21. NEWTON, or Plastic Computers for Obdurate Problems. K. R. Wilson 9:55 22. Graphics Without Vectors. A Graphic Interface Using the Datamedia Elite 2500 Terminal. R. E. Carhart, S . M. Johnson, D. R. Levine 1O:lO 23. Interactive Graphics in Crystal Structure Determination and Molecular Structure Studies. D. J. Duchamp, B. J. Cronk, G. J. Squiers 10:25 24. The NIH/EPA Chemical Information System. G. W. A. Milne, R. J. Feldmann, S . R. Heller, H. J. Bernstein 10:40 Intermission 1 1:00 25. An Interactive Graphics Approach t o Multivariant Data Analysis. J. R . Koskinen, C. J. Appellof, B. R. Kowalski 11 : 15 26. A Description and Demonstration of MLAB, an On-Line Modeling System. G. D. Knott 11 :30 27. The Graphic Cursor in Chemical Education. L. J. Soltzberg 11 :45 28. Molecular Cartography. W.T. Wipke, A. Zelicoff Graphics Demonstration B. R. Kowalski and S. Johnson, Presiding
R. J. Marcus, Presiding 2:OO 14. Evaluation and Comparison of Pattern Classifiers Used for Mass Spectrum Interpretation. C. L. Wilkins, L. J. Soltzberg, S. L. Kaberline, T. Fai Lam, T. R. Brunner 2:20 Discussion 2:25 15. The Use of DataBasic in Computer Assisted Instruction. D. H. Dugre, A. Roberti, B. A. Coyle 2:45 Discussion 2:50 16. The Kinetics of a Learning Machine Using APL. J. C. MacDonald 3: 10 Discussion 3: 15 17, Computer Elaboration of Molecular Structures. C. Shelley, M. E. Munk 3:35 Discussion 3:40 18. Getting the Most Out of Test Item Banks. 0. Seely, Jr., W. Van Willis 4: 00 Discussion 4:05 19. Hardware Architecture for a Distributed Microprocessor-Based Chromatography Laboratory Automation System. H. P. Gay, L. A. Miller, A. T. Leung 4:20 Discussion 4:25 20. Software Architecture of a New MultiChannel Chromatographic Computing Integrator. B. Tomlinson, J. Henselman, C. Flarity 4:45 Discussion
These demonstrations will be continued Thursday morning and afternoon and Friday morning if necessary. THURSDAY (September 2,1976) Symposium on Chemometrics: Theory and Application B. R. Kowalski, Presiding 9:OO 29. Advances in the Application of Optimization Methodology in Chemistry. S. N. Deming, S . L. Morgan 9:30 30. Pattern Recognition Techniques That Utilize Analytical Errors. J. L. Fasching, D. L. Duewer, B. R. Kowalski 1O:OO 31, Abstract Factor Analysis: Theory of Errors and Applications for Data Improvement. E. R. Malinowski 10:25 Intermission 10:40 32. The Unique Role of Target-Transformation Factor Analysis in Chemometrics. D. G. Howery 11 :00 33. Applications of Factor Analysis to the Study of Rain Chemistry in the Puget Sound Region. E. J. Knudson, D. L. Duewer, G. D. Christian, T. V. Larson 11 :30 34. Analysis of the ESR Spectra of Spin Labels Using Pattern Recognition. J. R. Koskinen, B. R. Kowalski
Journal of Chemical Information and Computer Sciences, Vol. 16, No. 3, 1976
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MEETING PROGRAMS
2:OO 35. Automatic Elucidation of Reaction Mechanisms in Stirred-Pool ControlledPotential Chronocoulometry. L. Meites, G. A. Shia 2:30 36. Examples of the Application of Non-Linear Regression Analysis to Chemical Data. Y. C. Martin, J. Hackbarth 3:OO Intermission 3:30 37. A Computer System for Structure-Activity
186
Studies Using Chemical Structure Information Handling and Pattern Recognition Techniques. P. C. Jurs, W. E. Brugger, A. J. Stuper 4:OO 38. Enthalpy-Entropy Compensation: The Separation of Data Handling Artifacts from Chemical Effects. W. G. Hunter 4:30 39. How to Avoid Lying with Statistics. G. Szonyi, A. E. Ames
Journal of Chemical Information and Computer Sciences, Vol. 16, No. 3, 1976
