10 Analytical Flavor Data Enhancement with Computer Techniques
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RICHARD A. DEPALMA The Procter & Gamble Company, Winton Hill Technical Center, 6071 Center Hill Road, Cincinnati, O H 45224
The j o i n i n g of f l a v o r a n a l y s i s by c a p i l l a r y gas chromatography with computerized data handling techniques i s a n a t u r a l combination of information generators with information a n a l y z e r s . The chro matographic analyses of f l a v o r e x t r a c t s from food matrices produces hundreds of d i s c r e t e peaks. A dedicated data system i s needed to process t h i s data, and a programmable system i s needed to develop software to e x t r a c t the maximum i n f o r mation from the f l a v o r data. The experience of our l a b o r a t o r y , with the Hewlett-Packard 3357 Labor atory Automation System, will be discussed. The chromatographic/software a p p l i c a t i o n s are d i v i d e d i n t o four c a t e g o r i e s : standard chromatographic software, d i s p l a y c a p a b i l i t i e s , file searching, and m u l t i v a r i a t e a n a l y s i s . Computers are pervading a l l areas of our l i f e and, i n t h i s same way, they are pervading a l l areas of chemical research. In f l a v o r a n a l y s i s , computers with t h e i r information a n a l y s i s c a p a b i l i t i e s are a n a t u r a l a l l y with separation science which i s an information generator. Our l a b o r a t o r y has extensive experience with the Hewlett-Packard 3357 Laboratory Automation System. The s p e c i f i c hardware which we have i s given i n Table I. Table I.
Hewlett-Packard
3357 Laboratory Automation System
Ε S e r i e s C e n t r a l Processor 85 Mbyte F i x e d Disc 320 Kwords Memory Magnetic Tape Unit 4 Graphics Terminals 3 Non-Graphics Terminals Plotter 0097-6156/ 84/ 0261 -0131 $06.00/ 0 © 1984 American Chemical Society
Warren and Walradt; Computers in Flavor and Fragrance Research ACS Symposium Series; American Chemical Society: Washington, DC, 1984.
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The s y s t e m i s a c t u a l l y composed o f two s e t s o f s o f t w a r e : t h e RTE-6/VM o p e r a t i n g system s o f t w a r e which p r o v i d e s a l l the f e a t u r e s w h i c h y o u e x p e c t from a r e a l t i m e m u l t i - t a s k i n g o p e r a t i n g s y s t e m ( h i g h l e v e l l a n g u a g e p r o g r a m m i n g , d i s c f i l e a c c e s s and m a i n t e n a n c e , u t i l i t i e s , e t c . ) , and the L a b o r a t o r y A u t o m a t i o n S o f t w a r e w h i c h c o l l e c t s d a t a from c h r o m a t o g r a p h i c - t y p e i n s t r u m e n t s , integrates t h e d a t a , s t o r e s t h e d a t a on t h e d i s c , and d i s p l a y s t h e r e s u l t s i n standard r e p o r t form. Before g o i n g o n , the reasons f o r the a c q u i s i t i o n o f such a l a r g e ( e x p e n s i v e ) d a t a s y s t e m needs t o be a d d r e s s e d . Experience i n o u r l a b o r a t o r y w i t h c h r o m a t o g r a p h i c d a t a has shown t h a t a d a t a s y s t e m needs t h e a t t r i b u t e s i n T a b l e I I . Table I I . 1. 2. 3. 4. 5. 6.
Data System Requirements
Turnkey chromatography c a p a b i l i t i e s . A b i l i t y t o t a k e d a t a from s e v e r a l t y p e s o f i n s t r u m e n t a t i o n ( c a p i l l a r y G C , p a c k e d c o l u m n GC, L C , A u t o A n a l y z e r ) . A b i l i t y t o t a k e d a t a from i n s t r u m e n t s f o r s e v e r a l v e n d o r s . A b i l i t y t o t a k e d a t a from 15 i n s t r u m e n t s and have c a p a c i t y t o grow. (Instruments l o c a t e d hundreds o f feet a p a r t . ) O n - l i n e s t o r a g e o f c h r o m a t o g r a p h i c d a t a , raw d a t a and i n t e grated data. A b i l i t y to program i n h i g h l e v e l languages to a) d i s p l a y the c h r o m a t o g r a m s , and b) p e r f o r m s t a t i s t i c a l a n a l y s i s on c h r o matographic data.
A t t h e t i m e o f p u r c h a s e , t h e HP d a t a s y s t e m was the o n l y one w h i c h met a l l c r i t e r i a and o u r e x p e r i e n c e w i t h i t has n o t been disappointing. The m a j o r a d v a n t a g e o f s u c h a s y s t e m i s t h a t e a c h u s e r has t h e f u l l power o f t h e s y s t e m a v a i l a b l e t o them a t a l l t i m e s , when t h e y a r e a t any t e r m i n a l , r e g a r d l e s s o f t h e number o f o t h e r u s e r s and demands on t h e s y s t e m ( a l t h o u g h t h e s y s t e m does s l o w down when t h e number o f u s e r s i n c r e a s e s ) . This a v a i l a b i l i t y of c o m p u t a t i o n a l power i s t h e most s i g n i f i c a n t l e a r n i n g from o u r experience. The u s e r s o f t w a r e i s d i v i d e d i n t o two s e t s . The t u r n k e y c h r o m a t o g r a p h i c s o f t w a r e and i n - h o u s e s o f t w a r e w h i c h p l o t s chromatograms and p e r f o r m s s t a t i s t i c a l a n a l y s i s . The t u r n k e y s o f t w a r e p r o v i d e s d a t a a c q u i s i t i o n and i n t e g r a t i o n w h i c h l e a d s t o a r e p o r t as shown i n F i g u r e 1. The r e p o r t i n c l u d e s a l l t h e s t a n d a r d i t e m s o f r e t e n t i o n t i m e , peak a r e a , i d e n t i f i c a t i o n , e t c . I n a d d i t i o n , a BASIC p r o g r a m r e f o r m a t s t h e r e p o r t i n t o a form which i s d i r e c t l y sent to the s u b m i t t e r ( F i g u r e 2 ) . FORTRAN programs c a n a l s o be u s e d t o r e f o r m a t t h e d a t a o r p e r f o r m o t h e r p o s t - r u n a n a l y s i s o f the d a t a , s u c h as ( a ) c o l u m n r e s o l u t i o n c h e c k s , and ( b ) s e c o n d a r y s t a n d a r d a n a l y s i s .
Warren and Walradt; Computers in Flavor and Fragrance Research ACS Symposium Series; American Chemical Society: Washington, DC, 1984.
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Literature Cited 1. 2. 3. 4.
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5.
Heckers, H.; Dittmar, K; Melcher, F. W.; Kalinowski, H. O. J . Chromatogr., 1977, 135, 93. Gibson, T. W.; Strassburger, P. J . Organic Chem., 1976, 41, 791. Arctander, S. "Perfume and F l a v o r Chemicals"; S t e f f e n Arctander, P u b l i s h e r , 1969; V o l . I and I I . Davis, J . C. " S t a t i s t i c s and Data A n a l y s i s i n Geology"; John Wiley & Sons, New York, 1973; p. 467. M a y f i e l d , H. T.; Bertsch W. Computer Appl. Lab., 1983, 1, 130.
RECEIVED M a y 30,
1984
Warren and Walradt; Computers in Flavor and Fragrance Research ACS Symposium Series; American Chemical Society: Washington, DC, 1984.
