Computer Applications in Applied Polymer Science: Where It Is and

Chapter 1 Computer

Applications i n Applied Science

Where It Is and Where It's

Polymer

Going

Mark E. Koehler

Downloaded by 189.122.88.77 on April 4, 2018 | https://pubs.acs.org Publication Date: August 29, 1989 | doi: 10.1021/bk-1989-0404.ch001

The

Glidden Company Research Center, part of the ICI Paints World Group, 16651 Sprague Road, Strongsville, OH 44136

The computer has become an accepted part of our daily lives. Computer applications in applied polymer science now are focussing on modelling, simulation, robotics, and expert systems rather than on the traditional subject of laboratory instrument automation and data reduction. The availability of inexpensive computing power and of package software for many applications has allowed the scientist to develop sophisticated applications in many areas without the need for extensive program development. The increasing availability of more powerful computers at a lower cost, and of easy-to-use and inexpensive technical software packages is expected to accelerate these trends. Computers have become an accepted part of our d a i l y l i v e s both at home and i n the work-place. This has been made more bearable by the fact that they have become unobtrusive. One now uses many computerized appliances or laboratory instruments without a conscious awareness of dealing with a computer. The mystique and r i t u a l surrounding computers has dissipated and i f frequent reference to the user's manual i s necessary, i t i s an indication that one should probably look for a better system. The computer has become a tool and a good tool i s expected to perform useful functions i n an uncomplicated manner. We are no longer awed by the computer and the wonders i t can perform, we have simply come to expect these "wonders". Laboratory applications of the computer, as evidenced by this symposium, are concentrating more on the result, and less on the hardware required to accomplish that r e s u l t . A few years ago, a symposium of this type would have concentrated on the automated c o l l e c t i o n and analysis of data from laboratory instrumentation. Each paper would read l i k e a chapter from "Tom Swift and His E l e c t r i c Lab Whiz" and would dwell on the d e t a i l s of c i r c u i t diagrams and program flow charts. These papers were presented by 0097-6156/89/0404-0001$06.00A) c 1989 American Chemical Society

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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COMPUTER APPLICATIONS IN APPLIED POLYMER SCIENCE II


those who could claim to be a combination of computer expert and chemist. Both the players and the game have changed. Many sophisticated applications are being developed by those less sophisticated i n the area of computers. One does not need to be a e l e c t r i c a l engineer to watch t e l e v i s i o n , so why should one need to be a computer s p e c i a l i s t to use a computer. This i s a boon to the s c i e n t i s t who i s an expert i n his own f i e l d of endeavor and now finds the computer available to him to practice h i s specialty without the need to be a computer expert. We can now focus on the application, not on the t o o l . The User Interface. In order to be e f f e c t i v e , any consideration of automation to the laboratory environment must address the t o t a l task and not just the i n d i v i d u a l pieces (1). I f the task includes data c o l l e c t i o n and analysis, data management and reporting, and communications, then the user should be able to access not only the technical computing systems, but also document preparation and communication f a c i l i t i e s a l l from a single workstation and i n a consistent format. The design of that workstation might include the use of pull-down menus and a mouse, voice entry of data, and a graphics display i n order to lessen the dependence on keyboard entry and to improve e f f i c i e n c y . The i d e a l of complete computer integration has not yet been reached but a great deal of progress has been made. The integration process and the development of a consistent user interface would be aided by the establishment of and adherence to standards. T r a d i t i o n a l Applications Instrument Automation. The focus of laboratory instrument automation also i s now on the result rather than on the implementation. Several general purpose personal computer based commercial data c o l l e c t i o n and analysis hardware and software products are available which enable even the novice to successfully interface instruments and to analyze the data (2,3). For the more common applications such as chromatography, a number of sophisticated packages are available at a reasonable cost (4). Better packages now offer f a c i l i t i e s to manage, retrieve and report data, either i n t e r n a l l y , or through hooks to data base, spreadsheet, and integrated programs. Other packages o f f e r hooks to LIMS systems to allow integrated data management and reporting throughout the laboratory or throughout the company (5,6,7). Laboratory Data Analysis. The use of the computer to analyze, report and plot laboratory data used to require at least a minimal custom program. Many s c i e n t i s t s were forced to learn to program i n a language such as BASIC or FORTRAN to develop t h e i r personal l i b r a r y of programs i n order to perform mathematical transformations, f i t curves, or do s t a t i s t i c a l analysis of t h e i r data. Most of the data manipulation and analysis of this nature now can be done with one of several integrated software packages available for personal computers or minicomputers (8,9,10). These packages allow management of the data i n a table. Mathematical


1. KOEHLER

Applied Polymer Science: Where It Is and Where It's Going3

transformations can be performed on c e l l s , rows or columns of the table. Summaries and descriptive s t a t i s t i c s e a s i l y can be obtained and sophisticated graphics c a p a b i l i t y usually i s provided. Those packages designed s p e c i f i c a l l y f o r technical applications usually include some higher mathematical functions such as the a b i l i t y to perform Fourier analysis. Some now include the a b i l i t y to design and analyze experiments and to generate s t a t i s t i c a l process control charts. Software packages now are available to handle algebraic and d i f f e r e n t i a l equations i n a spreadsheet context and have the a b i l i t y to provide direct or i t e r a t i v e solutions as required (11,12,13). These programs have obviated the need to do custom programming for many applications and has made i t easy to play "what i f with the data.


n

Program Development. There are s t i l l times when i t i s necessary to invest i n custom program development i n a l l application areas. When custom program development i s required, the development process has been eased by the a v a i l a b i l i t y of more sophisticated interactive program development packages which make the process of writing, compiling, l i n k i n g , and debugging the program much faster and easier f o r the novice or casual programmer (14,15). Areas of Rapid Growth Modelling and Simulation. The areas of simulation and modelling have had a rapid growth due to the a v a i l a b i l i t y of high performance computing at a low cost. The time needed to develop an application of this nature has been greatly reduced through the use of standard packages and routines (16,17,18,19,20,21). These have, i n many applications, eliminated the need f o r expensive and time consuming custom programming. This i s giving the s c i e n t i s t the a b i l i t y to do experiments using the computer without the need to invest i n programming time to develop, tweak and tune h i s system. Tools f o r f i n i t e element analysis, for handling systems of d i f f e r e n t i a l equations, and for the graphic representation of the results are having the most impact i n this area. A r t i f i c i a l Intelligence. The area of a r t i f i c i a l i n t e l l i g e n c e , which i n i t i a l l y was met with great enthusiasm and was expected to have high growth and impact, i s the object of a more conservative examination as we learn from the progress and p i t f a l l s of the pioneering e f f o r t s . Exploration of the way i n which an expert solves problems has revealed that most computerized expert systems are approaching problems from the rote, rule bound methods of a novice, not from the recognition of patterns and associations employed by an expert (22) The attempt to codify the problem solving process performed by an expert into a system of rules may not always be possible. This may be overcome i n part by those systems which allow the computer to learn by example and to generate i t s own system of rules and pattern associations (23). This process mimics the way i n which an expert learns rather than r e l y i n g on the way i n which he teaches.



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COMPUTER APPLICATIONS IN APPLIED POLYMER

SCIENCE II

Robotics. The laboratory application of robotics now can be done primarily with o f f the shelf components (24,25,26) and i s finding a niche i n those operations which require more f l e x i b i l i t y than can be achieved with a dedicated system, but which are done frequently and r e p e t i t i v e l y enough to j u s t i f y some form of automation. New applications are being c a r e f u l l y weighed with regard to cost versus benefits. A great deal of the resistance to using laboratory robots s t i l l i s not f i n a n c i a l but psychological. The suggestion that a task be automated with a robot carries the suggestion that the person who has been doing the job i s no better than a robot. There also i s the fear of losing one's job to automation. In r e a l i t y , the jobs i n the lab are seldom l o s t and the result i s more l i k e l y a reinvestment of the person's time and an o v e r a l l improvement i n the quality of the job. The planning and implementation of a robotics project should include a consideration of the personal aspects i n order to be successful. This d i f f i c u l t y should ease as robots become more commonplace and the perceived threats dissipate. Future The continual evolution of computer systems i n the d i r e c t i o n of more power f o r less money appears to be continuing. This i s p a r t i c u l a r l y true or the so c a l l e d personal computers which o f f e r performance r i v a l i n g the "supermini" systems. Array processors and transputers (27,28) also are available for personal computers which can boost performance into what once was the realm of supercomputers f o r some applications. While i t i s unfortunate that the c a p a b i l i t i e s and features of the more commonly used personal computer operating systems have not grown to keep pace with the development, we s t i l l see the development of increasingly more sophisticated software packages. Based on these developments, there i s the promise of a continuation of the trends in laboratory computing development which we have observed above. As the focus continues to s h i f t from implementation to application this leads one to wonder i f we w i l l eventually stop having "computer applications" symposia and see these applications merge into the continuum of applied polymer science. A F i n a l Note The references to hardware and software i n this chapter are by no means exhaustive, nor do they not constitute a recommendation on the part of the author. They are intended only to serve as examples of some of the products commonly available i n these areas.

Literature Cited 1.

2.

Koehler, M. E., "Laboratory Automation: A New Perspective", In Computer Applications in Applied Polymer Science, Provder, T., Ed.; ACS Symposium Series No. 313, American Chemical Society: Washington, DC, 1986; pp 2-5. Asyst, Software Technologies, Inc. 100 Corporate Woods. Rochester, NY 14623.


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KOEHLER

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10. 11. 12. 13. 14. 15. 16.

17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28.

Applied Polymer Science: Where It Is and Where It's Going

PC Acquisitor, Dianachart Inc, 129 Hibernia Ave., Rockaway, NJ 07866. Baseline 810, Dynamic Solutions, Division of Millipore, 2355 Portola Road, Venture, CA 93003. CALS, LABMANAGER, Beckman Instruments, Inc., Computer Inquiry Systems Inc. 160 Hopper Ave., Waldwick, NJ 07463. LIMS/DM, Varian Laboratory Data Systems, Varian Instrument Group, 2700 Mitchell Drive, Walnut Creek, CA 94598. LIMS/2000, Perkin-Elmer Corporation, Analytical Instruments, Main Ave. (MS-12), Norwalk, CT 06856. RS/1, BBN Research Systems, Bolt Beranek and Newman Inc. 10 Moulton Street, Cambridge, MA 02238. Labtech Notebook, Laboratory Technologies Corporation, 255 Ballardvale Street, Wilmington, MA 01887 Asyst, Software Technologies, Inc. 100 Corporate Woods. Rochester, NY 14623. tK Solver, Universal Technical Systems, Inc., 1220 Rock Street, Rockford, IL 61101. MathCAD, MathSoft, Inc., One Kendall Sq., Cambridge, MA 02139. SEQS, CET Research, Ltd., P.O. Box 2029, Norman, OK 73070. QuickBASIC, QuickC, Microsoft Corporation, 16011 NE 36th Way, Box 97917, Redmond, WA 93073. RM/FORTRAN, RM/Forte, AUSTEC, Inc., 609 Deep Valley Drive, Rolling Hills Estates, CA 90274. Simusolve, Mitchell and Gauthier Associates, Inc., 73 Junction Square Drive, Concord, MA 01742, licensed by The Dow Chemical Company, Central Research Engineering, 1776 Building, Midland MI 48674. ASPEN-PLUS, Aspen Technology, Inc., Cambridge, MA. PROCESS, Simulation Sciences Inc. Fullerton, CA. DESIGN II, Chemshare Corp., Houston, TX. HYSIM, Hyprotech Limited, Houston, TX. IMSL Libraries, IMSL, Inc., 2500 Park Tower One, 2500 City West Boulevard, Houston, TX 77042. Trotter, R. J., "The Mystery of Mastery", Psychology Today, 1986, 20, 32ff. Pao, Yon-Han, Adaptive Pattern Recognition and Neural Net Implementations, Addison-Wesley Publishing Company: Reading Massachusetts, in press. Zymark Corporation, Zymark Center, Hopington, MA 01748. The Perkin-Elmer Corporation, Main Avenue, Norwalk, CT 06856. Fisher Scientific, 711 Forbes Avenue, Pittsburgh, PA 15219. Micro Way, P. O. Box 79, Kingston, MA 02364. Hypercube Inc., 16 Blenheim Road, Cambridge, Ontario N1S 1E6 Canada.

RECEIVED February14,1989


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Computer Applications in Applied Polymer Science: Where It Is and

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