ChemNews.Com VOL 10 NO 4
ACS Product Roundup
Jerald J. Baronofsky
This year's American Chemical Society fall exposition in Washington, DC did not disappoint. A large number of the world's top chemists came together to view an exhibit hall full of state-of-the-art equipment, supplies, books, software and other products to enable them to continue pursuing their exciting research. ACS reported approximately 12,500 people registered for the conference. Easily 10% of the exhibitors were involved in the software/chemical information field. These exhibitors certainly found an interested group of scientists eager to preview new products.
CambridgeSoft.Com
Pre-release versions of ChemOffice 2001 were available for demo at the CambridgeSoft.Com booth. A great deal of interest was generated for the new E-Lab Notebook which is offered in the up-coming release of ChemOffice Ultra. By far, the greatest enthusiasm was from ChemDraw users with older versions who had not seen some of the newer features from the past few releases, like the enhanced NMR predictor and the Name=Struct AutoNom features. Finally, as was the case in previous shows, ChemShirts were very popular and almost sold out after two days.
Gaussian
Gaussian shared a booth with SemiChem in addition to having a station in the CambridgeSoft.Com booth. Most computational chemists view Gaussian as the industry standard for ab initio calculations. GaussViewW, a graphical user interface for Gaussian98, was on display at ACS for the very first time. GaussViewW allows the user to set up and run Gaussian98W calculations and then visualize the results. Chem3D serves in a similar capacity as part of the ChemOffice suite.
ChemSW
ChemSW also had a station at the Cambridge-Soft.Com booth. On display was the latest version of CIS Pro Web, their popular chemical inventory management program. This new release includes a direct link to ChemACX.Com. Users can therefore examine records of chemicals in inventory and then order them online with the click of a button.
Fujitsu Systems
In the past year, Fujitsu acquired the CAChe program from Oxford Molecular Ltd. and wasted no time in integrating their MOPAC 2000 semi-empirical routine into the modeling program. MOPAC 2000 can optimize macromolecules using its patented quantum chemistry algorithms. Together, the programs provide a great deal of versatility for property predictions, spectroscopy simulations, and solid-state surface rendering.
ACD Labs
ACD Labs continues to put out many programs addressing the SAR needs of scientists. They probably have more specific property prediction programs than anyone, and also have a chromatography simulation and compound naming program, ACD Name. ACD Name 4.5 uses IUPAC rules for generating names and is available for purchase at SciStore.Com.
Tripos
Tripos really only has one desktop PC program to offer-Alchemy 2000, a very sharp molecular modeling package. This is because their main focus is at the workstation level with innovative drug discovery tools and molecular informatics. SYBYL, their computational chemistry program and UNITY, their chemical database search tool, serve as the core for newly developed application programs, such as SiteID and FlexS.
Ocean Optics
Ocean Optics recently released a USB compatible version of their S2000 fiber optic spectrophotometer. It is powered directly from the coupled computer. As an adjunct, the Palm-SPEC hand-held combination spectrophotometer and PC (which uses WinCE as an operating system) collects and stores information from the USB2000 model. They also introduced a new oxygen sensor with a temperature compensation feature, the latest addition to their OOI Sensor family.
Design Science
On the mathematical side, Design Science is the creator of MathType, a professional version of Equation Editor for both Windows and Macintosh. The program seems to be ubiquitous-users can be found at every level of a corporate and educational institution, and in virtually any discipline.
OriginLab.Com
Microcal Software is now OriginLab-.Com. This name change coincides with their newest release of Origin, version 6.1. The new release contains Dialog Builder to greatly simplify the process of creating sophisticated dialog boxes and wizards. It also contains an MFC-based C++ library, to directly access Origin data structures from external DLLs, and a color-coded LabTalk script editor and debugger. Capabilities for import/export programming of ASCII and proprietary binary files, custom worksheet and graph window user interface objects, and Dynamic Data Exchange for real-time graphing are also included.
Summary
Space prevents me from covering many of the other software companies that were in attendance, such as Chemical Computing Group, HyperCube, MDL, MSI, SciVision/AP, SemiChem, Serena Software, Silk Scientific, and Wavefunction. Certainly there are enough additional companies to fill another article. For a more thorough accounting of current scientific and chemistry software available check out the latest software offerings at SciStore.Com.
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