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The Catalyst: The Swain Library Newsletter

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Winter 2003

Contents

1. Crystal Structure Databases
2. Bio-Rad’s KnowItAll Spectral Information System
3. Stanford Chemistry Department History, 1891–1976
4. The Merck Index on the Web
5. SciFinder Scholar 2002 — Now Available
6. Beilstein and Gmelin via Crossfire — Upgrade to Version 6
7. RefWorks
8. New 5.04 CAChe Release Now Available

Crystal Structure Databases

Structure of chemical substances determines not only the appearance of materials, but also their properties. One of the most important tools for understanding chemical structures is the computer, both for calculating structures and visualizing them. Combining computers with communication means that the secrets and beauty of chemical structures can be revealed to everyone.

The Cambridge Structural Database (CSD) (http://www.ccdc.cam.ac.uk/prods/csd/csd.html) and the Inorganic Crystal Structure Database (ICSD) (http://www.fiz-informationsdienste.de/en/DB/icsd/), two key crystal structure databases that are now available to Stanford students, faculty, and staff. The CSD contains crystal structure information for over 257,000 organic and metal organic compounds. The Inorganic Crystal Structure Database is the world's largest inorganic crystal structure database, containing more than 64,000 inorganic compounds. Information in both the CSD and the ICSD includes bibliographic information as well as structural and experimental information for each crystal. Chemical structures and crystal structures can be displayed in 3D.

Bio-Rad’s KnowItAll Spectral Information System

Bio-Rad Laboratories (http://www.informatics.bio-rad.com/) is the world leader in providing the most complete collection of software tools along with the largest collection of high quality and fully verified spectral databases (NMR, MS, IR, Near IR data, Raman, and UV/Visible). The KnowItAll search interface has the ability to draw, store, and search complex mixtures, view chemical structures in 3D. The integrated software environment allows users to search and access reference spectra, build databases with spectra and property information, cross-reference data sets, perform functional group analysis, and generate high-quality reports to share with colleagues. The HaveItAll system is loaded on the reference workstation at the Swain Chemistry and Chemical Engineering Library.

Stanford Chemistry Department History, 1891-1976

To make early history of the Stanford Chemistry Department more readily available to new faculty in the Chemistry Department as well as other readers, this past summer the Swain Library scanned and made the images available for this book: The Department of Chemistry, Stanford University, 1891-1976: a brief account of the first eighty-five years / Eric Hutchinson, Stanford, Calif.: Dept. of Chemistry, Stanford University, 1977, 122 p. The URL is: http://library.stanford.edu/depts/swain/history/.

The Merck Index on the Web

http://themerckindex.cambridgesoft.com/

The 13th edition of the Merck Index contains 10,250 entries describing significant chemicals, drugs, and biological substances. Each entry describes a single substance or a small group of closely related compounds. The information provided includes chemical, common and generic names, trademarks and their associated companies, Chemical Abstracts Service Registry Numbers, molecular formulas and weights, physical and toxicity data, therapeutic and commercial uses, citations to the chemical, biomedical and patent literature, and chemical structures. Search terms may include keywords, data, and structures/substructures. Organic Name Reactions and Additional Tables are also available. Please note software requirements (plug-ins required and specific versions of web browsers). For assistance, please contact Grace Baysinger, graceb@stanford.edu.

SciFinder Scholar 2002 — Now Available

SFS 2002 is a user-friendly, graphical search client (software program) that enables Stanford students, faculty, and staff to search Chemical Abstracts databases. Covering 1907 to the present and updated daily, the CAS databases contain more than 22 million citations, 20 million substances, over 6 million reactions. New features in SFS 2002 include: stereo analysis features, new pathways for linking synthetic information, increased precision when exploring by research topic, extended reaction coverage back to 1907, and experimental properties for more than 825,000 substances. To download SFS 2002 for use on your computer, please go to Swain’s SciFinder Scholar page. For assistance or more information, please contact Grace Baysinger, graceb@stanford.edu.

Beilstein and Gmelin via Crossfire — Upgrade to Version 6

MDL CrossFire Commander V6 is the new version of its integrated client/server application for searching the world's largest electronic collections of organic chemistry and inorganic and organometallic data: CrossFire Beilstein and CrossFire Gmelin. V6 lets users search both Beilstein and Gmelin simultaneously. Using "one-click" copy and customizable export functions, researchers can create files in HTML format to share with colleagues. Rather than exporting/reporting the full hit, it is possible to select and report single facts. As live hyperlinks are retained in exported documents and reports, the recipient simply clicks on the link to access the hyperlinked document. To download Version 6, please go to Swain's Beilstein and Gmelin Crossfire page. For help or more information, please contact Grace Baysinger, graceb@stanford.edu.

RefWorks

Stanford University has a site license to RefWorks, a web-based bibliographic management service. With RefWorks, you can create a personal, searchable, database of citations. These citations may be formatted and merged into your Microsoft Word documents as footnotes or a custom bibliography.

Because it is web-based (i.e. the bibliographic records reside on the web, not on your computer); it gives you access to your bibliographies from Mac, PC, or UNIX, as long as it's connected to the Internet. RefWorks is free for Stanford students, faculty, and staff. Sign up for an individual account at: http://www.refworks.com/refworks. For more information about using bibliographic management software programs at Stanford, please see: http://library.stanford.edu/depts/serg/services/instruction/bibsoftware/index.html.

New 5.04 CAChe Release Now Available

The CAChe Group is pleased to announce a new Windows release of CAChe and BioMedCAChe, version 5.04. This Windows release includes many important enhancements including those listed below.

Customers with current support contracts can expect to receive a copy of the new version by mail during the next few weeks. CAChe users with version 5.0 or later, but without support, may download this upgrade free of charge from our Web site. It can be installed on top of your existing 5.0 version without any change to the license key. CAChe users with versions earlier than 5.0 may upgrade for a nominal fee.

CAChe 5.04 Enhancements:

1. An enhanced PDB filter now saves all essential PDB data in the file
2. New "rubber-bonding" and "snap-to-atoms" making drawing easier
3. New Tool-tips and Fly-By menus make learning CAChe faster
4. Faster Workspace operations speed selection and viewing
5. New Right-click Cursor Menu in WorkSpace adds convenience
6. Several new WorkSpace View commands make editing and viewing easier
7. New Transition metals in MOPAC PM5, AM1 and PM3 include: Sc, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Mo, Pd, Ag, and Pt
8. MOPAC PM5 has parameters for ALL main group elements (except Po, At, Fr, Pa, and inert gases)
9. Faster computation using less memory for frontier orbitals of large molecules
10. MOPAC displays changing partial charges and bond orders on maps and reaction paths
11. Many tweaks and bug-fixes in Workspace and MOPAC improve reliability.

For further information please contact me at sachin@cachesoftware.com or visit www.CACheSoftware.com.

Grace Baysinger
Head Librarian & Bibliographer, Swain Library of Chemistry & Chemical Engineering
URL: http://library.stanford.edu/depts/swain/index.html
Head, Science and Engineering Libraries Resource Group