What Every Chemist Should Know About Computers, II

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 2 Issue 3 (1997), S1430-4171(97)03124-5

What Every Chemist Should Know About Computers, II

Mary L. Swift and Theresa Julia Zielinski*

College of Medicine, Howard University, Washington, DC 20059-0001 and Niagara University, Niagara, NY 14109

Published online: 25 August 1997

Abstract. Doing modern chemistry requires the use of computers. Research grade instruments of all stripes are fully integrated with computers that manage control functions, as well as the collection and processing of data. Last but not least the final report or paper is crafted using a computer. The extensive use of computers in chemistry has created an additional set of essential competencies required of all chemists. Just as we teach about the instruments and their components we must discuss the computer and computer applications for doing chemistry at all levels of the curriculum. If one is going to be a chemist or work in a chemistry laboratory one must know about computers and be adept with a core set of computer applications.

Central computer competencies that should be required of all chemistry graduates comprise the set that includes skills with software, hardware, visualization and communication tools. All students should be able to use presentation software, a spreadsheet, a scientific graphing package, an equation engine, and statistical analysis applications. They should be facile with word processing and manuscript preparation. They should be able to connect peripheral devices to the computer, distinguish between a serial port and parallel port, and be able to use the computer to collect data if given the basic tools, such as an analogue to digital converter board and appropriate software. These abilities are the tools of the trade of the practicing chemist. Recent developments now also necessitate inclusion on the list of computer competencies basic navigational skills to access materials from the WWW and to author simple html documents either by embedding the html markups manually or through use of a freeware, shareware or 'buyware' Web authoring tool. During their WWW explorations chemistry graduates must be able to assess the suitability of information found in this rich environment. They must critically evaluate sites; not everything in print (posted on the Web) is true, valid or up to date.

Beyond providing experiences with the core of chemical computer competencies required of all students is the responsibility that instructors have to expose them to emerging fields of chemical investigation that use computers as the primary tool for their conduct. Significant in this arena are computational chemistry and chemometrics applications. Important uses of computational chemistry include drug design and molecular modeling. Extensions of these types of investigations are used to study biomolecular processes and substrate enzyme interactions. Closely allied to this is the research to develop new algorithms to compute molecular properties by ab initio, semi-empirical, or molecular mechanics methods. Database management is another example. These fields, a subset of the broad range of areas encompassed by chemical informatics, require a solid chemistry background and strong computer skills. Our students are locked out of these fields when we do not give them adequate exposure to the basic tools and possibilities.

Key Words: Computers in Chemistry; computer skills

(*) Corresponding author. (E-mail: theresaz@localnet.com )

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