X trends in analytical chemis tv, vol. 15, no. 1, 7 996

software review

ChemWindow Professional ~3.1

List Price f Education Price f ChemWindow Professional ~3.1 595.00 299.00 MS Calculator ~1.2 99.00 84.15 Chemical Engineering Symbols vl .O 149.00 126.65 Laboratory Glassware vi .O 149.00 126.65 Icons of Science vl .O 49.00 41.65 Art of Science vl .O.l 49.00 41.65

Coming from a time when PhD theses were still typed and illustrations were laboriously and often unsatisfactorily produced using chemical stencils or Letraset, for me this suite of pro- grammes and clipart is a revelation. As the PC revolution continues una- bated and the software becomes ea- sier to use, the power of easy integration of publication quality chemical and instrumentation draw- ings is becoming available to most users. No longer the province of the specialist, the most sophisticated structures, diagrams and illustrations are now readily producible byindivid- ual scientists.

ChemWmdow Professional ~3.1 is a bundled software package from Soft- shell International. It is a chemical structure drawing package incorpora- ting a structure library with an integral database, Entropy Lite, Also included is a spell checking facility which incor- porates a 50000 word technical dic- tionary. The latter contains chemical names, pharmaceutical trade names and other technical terms. The main programme, ChemWindows, is also available for the Macintosh platform as ChemIntosh.

Many software packages come with manuals which are as large & heavy as they are difficult to read! The one for ChemWindows is remarkably short (302 pages), very readable and is clear and concise. All 4 excellent tutorials can be done in a couple of hours and equip most users with all they will ever need to know. In addition 5 slim booklets describe the essential fea- tures of the four components and the new features of version 3 of the soft- ware and the quick reference card is useful as a rapid reference. The instal- lation procedure was painless and creates its own group in Program

Manager. A novel feature is that the user can elect to have half the screen as a drawing surface and the other as the help page which changes accord- ing to the tool that is active. New users will find this very helpful until they gain sufficient confidence to turn it off. I evaluated this software on a 90 MHz Pentiurn based system with 32 Mb of RAM and the software was both very stable and fast. If the ability to draw complex chemical structures was not enough, the structure library comes with over 4500 already drawn structures which can be searched for, modified and added to very easily using the Entropy Lite database. The ability to pull out the vitamin B12

structure and perform easy modifica- tion was most satisfying. The gener- ation of such complex structures is facilitated by loading templates and or album files. These can be aug- mented with those generated by the user. All in all this package is very powerful and remarkably easy to learn and use.

It would be appreciably slower on the recommended minimum of a 386 processor with 6Mb of RAM!! I be- lieve that for ready use the realistic minimum would be a 486DX66 pro- cessor with 8Mb of RAM.

File compatibility is always an issue particularly if users have structures in other formats than the ChemWmdow one. This release is much improved in this respect and automatically opens files in the following formats: SCF, ChemDraw, MDL molfiles, Chem- Windows files from earlier versions and WMF For easier portability, ~3.1 allows the user to save files as SCF, ChemDraw 2.x, MDL molfiles, ChemWmdows files, WMF, and EPS. The latter is useful for some DTP packages.

Also available is an add in product for mass spectrometry calculations based on work described in Che- mometrics and Intelligent Laboratory Systems 5 (1988) 329-334. This makes the finding of the formula of any frag- ment remarkably fast and supports high resolution and accurate mass data. Overall, these are excellent powerful and easy to use products al- though they need some considerable computing horsepower to drive them.

In addition to the chemical struc- tures, there are two add-in libraries of chemical glassware and apparatus and chemical engineering symbols. In the same way as the structures are generated, experimental set-ups and chemical engineering schematic diag- rams can be readily generated. The glassware library contains 139 pre- drawn structures of flasks, quickfit, and basic apparatus. The chemical engineering library contains 97 en- tries of standard elements for the pro- cess control of chemical plant e.g. reactors, vessels, pipework, valves etc. Many of these entries containing multiple elements, for example, the two entries for valves each contain 20 different types! It is very easy to gener- ate high quality process schematics and to use the template facility to store customised diagrams. The one idiosyncrasy I found, was when clos- ing any library, program manager an- noyingly came into the foreground!

Softshell also offer two collections of scientific icons: The Art of Science and Icons of Science. These collec- tions contain over 250 icons in EPS (Encapsulated PostScript) format. Whilst of excellent quality and fully scalable, they will be of limited useful- ness to serious scientific writing but may well enliven safety/technical no- tices, newsletters and the occasional lecture slide.

Overall the whole suite of pro- grammes was very easy to install and use and can be thoroughly recom- mended.

CHRIS BURGESS

Dr. C. Burgess is at ‘Rose Rae’, Start- forth, Barnard Castle, Co. Durham DL12 9AB, UK.