40 JOURNAL OF THE SOCIETY OF COSMETIC CHEMISTS dilution. The basis for the chemical differences between these systems and the Al•3-mer complex is possibly due to high concentration aggregation phenomena and the presence of C1- ion. Conversion of aluminum chlorohydrate to aluminum hydroxide Stanley L. Hem, Ph.D. and Joe L. White, Ph.D., Purdue University College of Pharmacy, West Lafayette, IN 47907. The structure of aluminum chlorohydrate, the highly soluble antiperspirant, and aluminum hy- droxide, the insoluble antacid, are discussed in relation to the mechanism of conversion of .aluminum chlorohydrate to aluminum hydroxide. X-ray, IR and 27A1 NMR data indicate that the basic structure of aluminum chlorohydrate is a nearly spherical complex of aluminum, Al•304(OH)24(H20)•27+, composed of a central aluminum in tetrahedral configuration surrounded by 12 aluminums each in octahedral configuration. This highly charged complex is neutralized by 7 chloride counterions. In contrast, aluminum hydroxide has a polymer-like structure whose basic unit is a ring of six aluminums in octahedral configuration. Bayerite, an aluminum hydroxide polymorph, readily forms when the hydroxyl to aluminum ratio of aluminum chlorohydrate is raised to 3 by titration with sodium hydroxide. Dilution of aluminum chlorohydrate solutions with water leads to the formation of gibbsite, another aluminum hydroxide polymorph. The mechanism of conversion is related to the structure of the A11304(OH)24(H20)•27+ complex. COMPUTER TOPICS Using RS/1 in chemical research and devel- opment Mark Adler, Ph.D. and Thomas Kush, Ph.D., Bolt Beranek and Newman, 10 Moulton St., Cambridge, MA 02238. This paper describes the design of RS/1 © , (the Research System) and its use in chemical research. RS/1 is an interactive computer software system developed by the Research Systems Group at Bolt Beranek and Newman Inc. Chemists and techni- cians who have never before used computers can learn RS/1 with a few hours of training. It uses familiar and intuitive concepts for data handling and data analysis, such as the "automated note- book" format of data storage, the direct use of graphs in curve-fitting, and a simple command language. Its versatility has made RS/1 useful in chemical research contexts, especially for studies involving cosmetic and other consumer products. Enhancing the capability of laboratory devices through use of a microcomputer Steven Casalino and Catherine Williams, Hewlett- Packard Co., P.O. Box 99, 120 Century Rd., Para- mus, NJ 07562. The advent of the microcomputer brought auto- mation to the laboratory as early as 1972. Instru- ment control and data reduction is now common, and most equipment vendors have some computing and control capabilities. The purpose of this discussion is twofold: to familiarize the audience with "turnkey" laboratory instrumenta- tion and its application and to demonstrate a small, easy to use, desktop microcomputer, cover- ing both its stand-alone capabilities and its role when interfaced to other intelligent devices. Online databases for the cosmetic chemist Randolph E. Hock, Ph.D., DIALOG Information Services, Inc., 3460 Hillview Ave., Palo Alto, CA 94304. Over the past decade, a vast quantity of informa- tion has become immediately, easily, and inexpen- sively available to the chemist by the use of online systems and databases. This presentation reviews the present state of such access. It looks at the databases which are available, with special empha- sis on such databases as CASearch, the various pharmaceutical, biological, and medical databases, etc. Also examined are the major timesharing services through which access to such databases is made possible. A sample search is shown in order to acquaint the audience with the types of protocol whereby the chemist or information specialist interrogates such systems. Types of terminals and communications networks used, as well as typical costs, are reviewed briefly. Computer-interfaced chromatography in the analysis of cosmetic materials Glenn H. Lewis, Mary J. Sand and Kenneth G. Migliorese, Ph.D., Helene Curtis Industries, Inc., 4401 W. North Ave., Chicago, IL 60639. Microprocessor-based gas and liquid chromato- graphs interfaced with data systems are being used in increasing numbers of analytical laboratories. We discuss the application of such systems to the solution of analytical problems involving common cosmetic materials. Specific examples discussed include the analysis of monomer compositions for packaging materials and the analysis of preserva- tives as raw materials as well as in finished sham-

ABSTRACTS 41 poos and conditioners. Although our discussion is limited to these particular examples, other analyses can easily be performed on these microprocessor based instruments. Computerization of analyses is particularly desirable for routine applications such as raw material inspection and batch monitoring. The techniques used are straightforward and result in increased analytical precision as well as consider- able saving of the analyst's time and effort. Interfacing laboratory computers Joseph G. Liscouski, Digital Equipment Corp., Marlboro, MA 01752. While the use of computers in the laboratory is not new, the current influx of new, low cost systems into that environment is introducing many chem- ists to the often complex area of interfacing instru- ments and experiments to the machines. The point of this presentation will be to acquaint those present with the various techniques available (ana- log, digital, serial ASCII and IEE-488 standard), their pitfalls and strengths and the points that must be considered before tackling such a product. Data bases in the chemical laboratory Michael J. Milano, Ph.D. and David P. Binkley, Perkin-Elmer Corp. Main Ave., Norwalk, CT 06856. A data base can be defined as an organized collection of information with some type of medium for preparation, storage, and distribution. Chemical information data bases for literature and chemical substance searching are reviewed and described in terms of data base structure, type and breadth of information covered, and access requirements. With the growth of laboratory computers, it has also become possible for special- ized users to develop local data bases for in-house scientific and lab management information. Exam- ples of local data bases for analytical samples, equipment, and product formulations are pre- sented. Computers--Past, present and future Jack A. Petersen, Bristol-Myers, P.O. Box 657, Syracuse, NY 13201. This presentation includes: a description of the origins of economics and technology in the computer field the development of dynamics in the computer industry as the field progressed from a past history data collection system to a real time data collection and control system the evaluation of the micro-computer in industrial control systems and interface considerations when design- ing such systems. Using and array processor to dramatically speed GC/FT-IR spectroscopy Johanna Rothman, Digilab, 237 Putnam Ave., Cambridge, MA 02139. Gas Chromatography/Fourier Transform Infrared spectroscopy (GC/FT-IR) is the most innovative and dynamic new technique in analytical chemistry. In the past ten years we have seen GC/FT-IR evolve from a novel curiosity to a powerful analyti- cal tool. This evolution has been made possible by advances in the sensitivity of FT-IR instruments and the capability of the computers we use. GC/ FT-IR has particularly high computation require- ments due to the necessity of performing a Fourier Transform to produce each spectrum and the desirability of performing a spectral search of each peak's spectrum. Digilab's Hi-Comp 32 © array processor provides a level of computing perfor- mance hitherto unavailable in FT-IR instruments. Using the Hi-Comp 32, Digilab's FTS-GS/S © soft- ware is able to produce GC spectra in real time and search spectral libraries fifty times faster than previously available. These advances in data processing and their impact on GC/FT-IR will be discussed and examples and timings for Digilab's new GC/FT-IR system are shown. The use of microcomputer-interfaced infrared spectrophotometer for the analysis of cos- metic materials Claude Wilson, Ph.D., Glenn H. Lewis, Mary J. Sand and Kenneth G. Migliorese, Ph.D., Helene Curtis Industries, 4401 W. North Ave., Chicago, IL 60639. The recent development of low cost microproces- sor-based instrumentation is revolutionizing opera- tions in laboratories throughout the world. Adapta- tion of this technology to analytical instrumenta- tion has greatly expanded the applicability of these instruments in difficult problem-solving situations. Our work describes the use of a floppy disobased microcomputer interfaced with a dispersive infrared spectrophotometer to facilitate the analy- sis of cosmetic raw materials and finished prod- ucts. This system allows the operator to utilize several desirable spectral enhancement techniques such as scale expansion, baseline smoothing and flattening, spectral addition and subtraction, signal averaging, spectra/structure correlation, and library searching. The availability of commercial spectral libraries as well as the creation of our own in-house library make this system tremendously useful for a wide variety of analytical problems. Although our discussion centers around the use of the system for cosmetic analyses, we are also using this instrumen- tation successfully to solve problems in the analysis