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Dennis H. Smith (Eds.)'s Computer-Assisted Structure Elucidation PDF

By Dennis H. Smith (Eds.)

ISBN-10: 0841203849

ISBN-13: 9780841203846

ISBN-10: 0841204411

ISBN-13: 9780841204416

content material: Computer-assisted constitution identity of unknown mass spectra / R. Venkataraghavan, H.E. Dayringer, G.M. Pesyna, B.L. Atwater, I.K. Mun, M.M. Cone, and F.W. McLafferty --
id of the elements of complicated combinations by way of GC-MS / J.E. Biller, W.C. Herlihy, and okay. Biemann --
The NIH-EPA chemical details method / G.W.A. Milne and S.R. Heller --
a knowledge theoretical method of the selection of the secondary constitution of globular proteins / James A. De Haseth and Thomas L. Isenhour --
Computer-assisted constitution elucidation utilizing immediately bought ¹³C NMR principles / Gretchen M. Schwenzer and Tom M. Mitchell --
automated structural predictions from ¹³C NMR spectra / Henry L. Surprenant and Charles N. Reilley --
Interactive constitution elucidation / C.A. Shelley, H.B. Woodruff, C.R. Snelling, and M.E. Munk --
CHEMICS : a working laptop or computer software method for constitution elucidation of natural compounds / Tohru Yamasaki, Hidetsugu Abe, Yoshihiro Kudo, and Shin-Ichi Sasaki --
laptop suggestions for the structural chemist / Raymond E. Carhart, Tomas H. Varkony, and Dennis H. Smith.

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Extra resources for Computer-Assisted Structure Elucidation

Example text

Science, (1977) 195, 253. 2. Heller, S. , Fales, Η. , and Milne, G. W. A. Org. , (1973) 7, 107; Heller, S. , Koniver, D. , Fales, Η. , and Milne, G. W. A. Anal. Chem. (1974) 46, 947; Heller, S. , Feldmann, R. , Fales, Η. , and Milne, G. W. A. J. Chem. , (1973) 13, 130; Heller, R. , Milne, G. W. , and Heller, S. R. J. Chem. Inf. Comp. Sci. (1976) 16, 176. 3. This data base (ref. S. scientific community. 4. McCarthy, G. and Johnson, G. , 1974. ch003 3. M I L N E AND HELLER NIH-EPA Chemical Information System 45 5.

Mass spectrome t r y i s the best general method f o r d e t e c t i o n and q u a n t i t a t i o n of s t a b l e i s o t o p e s i n molecules, but there a s e r i o u s problem i n v o l v e d i n i t s a p p l i c a t i o n i s that s t a b l e i s o t o p e s such as carbon-13, nitrogen-15 and oxygen-18 occur n a t u r a l l y as minor components of n a t u r a l elements. This i s most pronounced i n the case of carbon. N a t u r a l l y - o c c u r r i n g carbon i s about 99% C-12 but a s m a l l v a r i a b l e amount of a l l n a t u r a l carbon i s C-13.

1975), Biomedical Mass Spectrometry, 2, 313-325. 11. , Analytical Chemistry (1974), 46(3), 426-434. 12. , Analytical Biochemistry (1976), 73, 139-153. 13. , In preparation. 3 The NIH-EPA Chemical Information System G. W. A. ch003 S. R. H E L L E R Environmental Protection Agency, Washington, DC 20460 The quantity of data associated with analytical chemistry has been expanding very rapidly during the last twenty years or so, but until recently, the efficient application of computers to this problem has been vitiated by the high costs of computer storage and computation.

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

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