Computers in Flavor and Fragrance Research by Craig B. Warren

By Craig B. Warren

content material: software of microcomputer expertise in taste learn : sensory evaluate / Mark R. McLellan --
MAECIS, a working laptop or computer process for dealing with and research of style and perfume molecules / William E. Brugger --
Computer-based molecular layout of synthetic flavoring brokers / A.J. Hopfinger and D.E. Walters --
Mathematical techniques for quantitative layout of odorants and tastants / Susan S. Schiffman --
Use of microcomputers for product optimization / H.R. Moskowitz and B. Jacobs --
Economics of laboratory info administration structures / Joseph H. Golden --
on the spot research of fragrances, flavors, and different vapor-phase chemical compounds : atmospheric strain chemical ionization tandem triple quadrupole mass spectrometry (APCI/MS/MS) / Bori Shushan --
close to IR reflectance research : an instance of computer-aided chemistry / Donald A. Burns --
Multivariate and fuel chromatographic suggestions in taste examine / M.A. Jeltema, B.W. stable, F.S. Hsu, and M.E. Parrish --
Analytical style info : enhancement with laptop innovations / Richard A. Depalma --
reports in use of robotics in an analytical examine laboratory / W.J. Hurst, K.P. Snyder, and R.A. Martin, Jr.

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The geometry i n F i g u r e 3 i s exemplary. One could e n v i s i o n the formation o f bimodal hydrogen bonding i n v o l v i n g both Η and Β with i n t e r m o l e c u l a r , r e c e p t o r - s i t e acceptors and donors r e s p e c t i v e l y . These workers proceeded to c a r r y out t h e o r e t i c a l confor­ mational analyses of a s e t of sweeteners, many of which have m u l t i p l e A-H and/or Β s i t e s . The s e t of compounds analyzed a r e reported i n Table I along with the sweet potency r e l a t i v e to sucrose.

I n f r a r e d s t r e t c h i n g f r e q u e n c i e s , l o g k' ( a measure o f column r e t e n t i o n used i n h i g h p r e s s u r e l i q u i d c h r o m a t o g r a p h y ) , and l o g Ρ ( o c t a n o l - w a t e r p a r t i t i o n c o e f f i c i e n t ) were o n l y weakly c o r r e l a t e d w i t h q u a l i t y . The h i g h c o r r e l a t i o n s f o r n e g a t i v e i d e a l p o i n t s ( u n l i k e p o s i t i v e i d e a l p o i n t s ) do n o t provide strong support f o r a physicochemical parameter.

K. Yamamoto J . Biochem. 1974, 76, 385. D. Pensak, Unpublished work, 1978. H. Weinstein I n t . J. Quantum Chem. 1975, 2, 59. J . B a r t l e t t and H. Weinstein Chem. Phys. L e t t . 1975, 30, 441. N. L. Max, D. MAlhotra and A. J. Hopfinger Computers and Chem. 33. 34. A. J. Hopfinger J. Am. Chem. Soc. 1980, 120, 7196. C. B a t t e r s h e l l , D. Malhotra, and A. J. Hopfinger J. Med. Chem. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 1981, 5 , 19. 1981, 24, 812. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1984.

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