Hardware Chemical Information

Budgeting. These changes in the storage and retrieval of chemical information requite that Hbraries and information centers now consider not only what should be purchased but also what monies should be allocated for the purchase of information in nonprint formats such as CD-ROMs (compact disk read-only memory) and on-line databases. Coupled with this is budgeting for the cost of hardware and software to enable the rapid and cost-effective deHvery of needed information (15). The geometric increase in sources, both printed and on-line, has increased the role of information speciaHst as an expert in the deHvery of chemical information. Retrieval from increasingly diverse and complex sources becomes the paramount issue for searchers of chemical Hterature in the 1990s. 

In many instances the quality of the signal has to be improved before the chemical information can be derived from it. One of the possible improvements is the reduction of the noise. In principle there are two options, the enhancement of the analog signal by electronic devices (hardware), e.g. an electronic filter, and the... 

It would be pure speculation to estimate the impact of changes in hardware and operating systems on chemical information management. Presently, Sun Microsystems is probably the dominant Unix system in chemical database management, largely because of their network presence and their support of Java. Microsoft has released their Windows XP operating system, which merges the Win-... 

Provided continuous investments into properly interfaced, well-documented, well-maintained, affordable and user-friendly software are made and provided computer hardware keeps improving at accelerated pace AIM has the potential to become a prime method of extracting chemical information from the electron density, a fundamental quantity that has hitherto been almost neglected in chemistry. 

The hardware and software environments used to support chemical information systems have undergone a great deal of change in recent years. Two important changes... 

ChemText - Microcomputer chemical information system and chemical word processor, hardware supported IBM PC, available from Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577, U.S.A. 

MedChem - Chemical information and modelling system, hardware supported DEC VAX, available from Pomona College Medicinal Chemistry Project, Seaver Chemistry Laboratory, Claremont, CA 91711, U.S.A. 

In chemistry, four different types of library searching are important. They deal with four different types of chemical information, namely (1) textual and bibliographic information (e.g., literature citations, chemical names), (2) numeric data (e.g., physicochemical constants, biological data, test results), (3) chemical structures (e.g., three-dimensional molecular structures), and (4) spectroscopic data (e.g., representations of mass spectra, infrared spectra, and NMR spectra). The approaches and methods used for searching these types of libraries can differ dramatically depending on the size of the library, the purposes of the retrieval, the computer hardware and software available, the constraints that apply, such as necessary response time or memory size, and many other factors. 

What would constitute the ideal MS-based e-nose system It would likely (a) incorporate a more sensitive technique than static headspace to deliver volatiles to the sensor array (b) be less expensive than most e-nose instruments currently on the market (c) be easy to use and (d) provide results in less than 10 minutes per sample. An optimum instrument configuration would also allow the same instrument to be used in a rapid e-nose mode but would also permit investigation of sample anomalies using conventional GC/MS methods. Such an instrument could be used as a rapid screening tool and also as a research tool for uncovering further chemical information about suspect samples. Switching from one mode to the other should not require any hardware modification or even instrument shutdown to change columns. 

Computer graphics standards are discussed in an earlier ACS Symposium Series Book 1,2). In the present book, the reader is particularly referred to Chapter 3, by Smith, for a detailed exposition of trends and standards in hardware, operating systems and environments, and applications software. Smith also examines the implications for chemical information. 

Turning now to the narrower area of use of computers in chemical information, how do recent advances in hardware, operating environments and software, together with standards, affect the discipline of chemistry To the extent we rely upon the computer industry to supply products, the answer is that almost all the advantages and disadvantages discussed above accrue to chemistry as well. 

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