What is Chemical Information?

Gary Wiggins

Indiana University

Updated: 11 August 2002
http://www.indiana.edu/~cheminfo/acs800/soced_wash.html

[Introduction] [Chemical Abstracts] [Cambridge Structural Database] [Beilstein] [Handbooks] [Guides]

I. Introduction

Overview of Chemistry: "The Central Science"

1. What Chemists Really Do
   • Synthetic or Reaction Chemistry
     • Reactants, Catalysts, Products, By-Products
     • Reaction Conditions
     • Yields
     • Combinatorial Chemistry and High Throughput Screening
   • Constitutional Chemistry (aka, Analytical Chemistry)
     • Separation techniques
     • Spectral techniques

2. Core Chemistry Areas According to Mark Wrighton
   • Structure
   • Reactions
   • Kinetics
   • Thermodynamics
   • Quantum Mechanics

3. Traditional View of Chemistry
   • Biochemistry
   • Organic Chemistry
   • Analytical Chemistry
   • Inorganic Chemistry
   • Physical Chemistry
   • Applied Chemistry and Chemical Engineering (Industrial and Process Chemistry)
   • The relative sizes of the sub-disciplines of chemistry
   • Finer breakdown of the sub-disciplines of chemistry

Communication in Science

• How Literature is Structured
  http://www.library.cornell.edu/okuref/skill8a.htm
• The Flow of Scientific Information
  http://www.lib.uwaterloo.ca/usered/grad/researchskills/flow_of_info.html

Chemical Information Sources

1. Primary Document Types
   • Journal Articles
     • Growth of journal articles in CA

     Year	Articles Abstracted
     1907	7,994
     1945	22,824
     1960	104,484
     1970	230,902
     1980	407,342
     1990	394,945
     2001	606,680

     Source: http://www.cas.org/EO/casstats.pdf

   • Electronic Journals
     • Selected IUB Chemistry Library Electronic Journal Subscriptions local

   • Other Primary Document Types
     • Patents
     • Conference Proceedings
     • Dissertations
     • Reports

2. Secondary Sources
   • Abstracting and Indexing Services (Chemical Abstracts, Web of Science, Ingenta, ScienceDirect)
   • "Books" (Review serials, monographs, treatises, textbooks, encyclopedias)

3. Web Resources: "Pre-Primary," Primary, and Secondary Sources

II. Chemical Abstracts: Printed and Computer-Readable

Coverage

• Time: 1907-
• Subjects: all areas of chemistry
• Documents: over 26 million records covering all relevant types, including preprints and e-journal articles
  • The relative contribution of the document types to Chemical Abstracts

Registry File and its use in identifying chemicals

• Contents: over 35 million substance records
• Registry Numbers for Chemical Substances, e.g., 91-56-5, the RN for Isatin

Options for Accessing the Chemical Abstracts Database

• Formats in which the CA database exists: CD-ROM and online
• Vendors that have the file: Dialog, Questel-ORBIT, OCLC, STN

CAS (http://www.cas.org/) and STN International (http://www.cas.org/stn.html)

• CCIIM Instructional Materials for CA: http://www.indiana.edu/~cheminfo/cciim31.html local
• Web access: STNWeb (for professionals): http://stnweb.cas.org
• STNEasy with over 85 databases (for novices): http://stneasy.cas.org
• Front-end software: STN Express with Discover!
• Client/server access: SciFinder and SciFinder Scholar
• Substructure Searching in SciFinder Scholar:
  • Exact = exact + family in STN Registry File search
  • Substructure = closed + full substructure searches in STN Registry File search

  

  Search Results (1422 retrieved on 8/5/2002)

  even . . . in 3D!

• ChemPort for fulltext electronic documents: http://www.chemport.org

III. Cambridge Structural Database

• Organic and organometallic compounds: over 250,000
• Structures analyzed with X-ray or neutron diffraction techniques
• CCDC Products
• CCDC image using Mercury

IV. Gmelin and Beilstein

CrossFire Commander

Gmelin

• inorganic and organometallic compounds
• 1 million compounds (including glasses, ceramics, minerals, alloys)
• 900,000 reactions
• 3 million property values in 800 data fields)
• 1772-1994?, 1999(?)-

Beilstein

• organic compounds
• 7 million compounds/10 million reactions
• 30 million property values from 300 data fields
• 1771-present
• data values for 1960-1979 still being added
• CCIIM instructional materials on Beilstein: http://www.indiana.edu/~cheminfo/cciim33.html local

Data Mining in Beilstein

Search Results (1569 retrieved on 8/5/2002)

Crossfire for Excel Search on the Beilstein Database, with Data Sorted by Melting Point.

V. Handbooks, Dictionaries, Encyclopedias

• knovel Scientific and Engineering Databases http://www.knovel.com local
  • search hundreds of reference works at a time
  • search by physical property
  • results summary
  • "live" tables, i.e., sortable
• Physical Property Information (Web sources): http://www.indiana.edu/~cheminfo/ca_ppi.html local
• Sources That Contain Standard Chemical Values (smaller list of printed sources): http://www.indiana.edu/~cheminfo/standard.html local
• Physical and Chemical Property Data Sources (much larger list of printed sources): http://www.indiana.edu/~cheminfo/10-06.html local
• Chemical Nomenclature Aids in the IU Chemistry Library: http://www.indiana.edu/~cheminfo/14-01.html local
• Kirk-Othmer Encyclopedia of Chemical Technology
• Dictionary of Organic Compounds and other "dictionaries"

VI. Guides

• Chemical Reference Sources Database: http://129.79.137.107/cfdocs/libchem/introduction.html local
• Guides to Internet and Other Sources: http://www.indiana.edu/~cheminfo/ca_gcisd.html local

VII. Chemical Information Science or Chemical Informatics

Chemical Informatics Home Page at Indiana University: