Download Computer-Assisted Structure Elucidation by Dennis H. Smith (Eds.) PDF

By Dennis H. Smith (Eds.)

ISBN-10: 0841203849

ISBN-13: 9780841203846

ISBN-10: 0841204411

ISBN-13: 9780841204416

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desktop guidance for the structural chemist / Raymond E. Carhart, Tomas H. Varkony, and Dennis H. Smith.

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A. J. Chem. Phys. (1965) 42, 440. 18. Johannesen, R. , Ferretti, J. , and Harris, R. K. J. Magn. Res. (1970) 3, 84. 19. Heller, S. R. and Jacobson, A. E. Anal. Chem. (1972) 44, 2219. 20. Knott, G. , and Shrager, R. I. Assn. Comp. Machin. SIGGPAPH Notes 6 (1972) 138. 21. Hammer, C. F. Department of Chemistry, Georgetown University, Washington, DC, unpublished work. 22. Weintraub, H. J. R. and Hopfinger, A. J. Intnl. J. Quant. Chem. (1975) 9, 203. 23. Carhart, R. , Smith, D. , Brown, H. and Djerassi, C.

E . , mass s p e c t r a , mass d i s c r i m i n a t i o n , mass measurement and so on) are conducted and the user i s asked to s e l e c t the one of i n t e r e s t . In t h i s way, knowledge of the c o r r e c t subject words or of t h e i r c o r r e c t s p e l l i n g i s not necessary. The whole search system has been w r i t t e n f o r use on a PDP-10 computer and i s a component of the MSDC-NIH-EPA Mass S p e c t r a l Search System. As such, i t i s a c c e s s i b l e v i a the ADP-Cyphernetics computer network.

The two most u s e f u l search options are the fragment probe and the r i n g probe. The fragment probe w i l l search through the assembled connection t a b l e s of the data base f o r a l l occurrences of a p a r t i c u l a r fragment, i . e . , a s p e c i f i c atom, together w i t h a l l i t s neighbors and bonds. The user may s p e c i f y p a r t i c u l a r fragments i n the query s t r u c t u r e which are thought to be f a i r l y unique and c h a r a c t e r i s t i c of that s t r u c t u r e .

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