I590 REQUIREMENTS and GRADE SCALE

There are no written examinations in I590. Student grades will be based on class participation (30 percent), a final paper or project (40 percent), and assigned exercises, which account for the remaining 30 percent.

Due Dates:

1/19 Exercise 1
2/2 Exercise 2
2/21 Exercise 3
3/2 Exercise 4
4/20 Exercise 5
4/27 Exercise 6
5/4, 2:45 PM Project (in lieu of final exam) OR 5/4, 2:45 PM Paper (Choice of topics; in lieu of final exam)

Project

• Creation of a Web page for Beilstein Lawson Numbers.
  The Beilstein system is based on the constitutional formula of the compound as the only classifying feature. It takes into account only the structural properties (the morphology) of the compound. Thus, the Beilstein system represents a one-dimensional, natural, hierarchical classification.

  The principal criteria for classifying compounds in the system are:

  1. main division, i.e., acyclic, iso-(carbo-)cyclic, and heterocyclic (further subdivided according to the type and number of ring heteroatoms)
  • Acyclic Compounds, Volumes 1-4; System Numbers 1-449
  • Isocyclic Compounds, Volumes 5-16; System Numbers 450-2358
  • Heterocyclic Compounds, Volumes 17-27; System Numbers 2359-4720.
  2. functional groups, i.e., no functional group, OH, C=O, COOH, NH2, etc.
  3. degree of saturation (CnH2n-x)
  4. C number (total number of carbon atoms)
  5. skeletal structure (unbranched, branched, etc.; monocyclic, bicyclic, etc.)

  Advantages of using the system to classify organic compounds are:

  • Every compound (i.e., every structural formula) is assigned a unique place in the Beilstein Handbook.
  • Every compound can be retrieved from the Beilstein Handbook without use of indexes or nomenclature.
  • Chemically related compounds are brought into close proximity by the system, thus enabling the Beilstein user to quicky find "chemical relatives" (homologs, analogs) of every compound searched for, a kind of "similarity search".

  In the Beilstein database the LAWSON NUMBER is:

  • based on the Beilstein System
  • used for similarity searches
  • represents structure fragments.

  Every substance in the Beilstein file has at least one Lawson number, but searching by Lawson Numbers is NOT substructure or Markush searching. However, the Lawson Number does represent certain structural fragments and can thus be used for structural similarity searches. In general, the smaller the Lawson Number, the more common the fragment. Dividing the Lawson Number by 8 puts you roughly in the Beilstein system number for the printed Beilstein volume that contains the compound.

  Unfortunately, the Beilstein Institute never published the meanings of the 4,720 system numbers used to classify organic compounds. However, the Lawson Number could serve as an effective index search key for the compounds if its meaning were known. Searches that include the Lawson Number are effective when used in combination with other search keys, such as molecular formula, element ranges, etc. It is also useful when combined with NOT in substructure searches.

  This project will supplement a Web page that translates Lawson Numbers created last year by SLIS student Allison Tipton. It links LNs to their meanings and vice versa. It can be seen at:

  http://www.indiana.edu/~cheminfo/cicc/lawson_test.htm

Your paper should be no less than ten pages long (double-spaced, type-written), exclusive of the bibliography and title page. References must conform to the second edition of The ACS Style Guide (QD8.5.A25 1997 Chemistry Library Reserves). Your final authority for journal abbreviations is CASSI (available via any Web OPAC in any library on the IUB campus or in print form at the IUPUI University Library).

I am not looking for an original contribution from you, but rather, a review-type article that tells what's available in the various areas. You should demonstrate to me that you have read about and investigated the appropriate databases/software/publications/etc. and describe them in some detail. Use double spacing; 12-point type is ok, but no larger. In general, write an introductory paragraph or two to let me know what your topic is and how you approached it, followed by your survey of the topic. This does not have to be an original paper, but I would like to know what your own impressions are for the tool(s) that you write about. Cover topics like the intended audience, the time span covered, any special indexing techniques used, or integration with other products (for example, easy export of data to Excel, EndNote, etc.). Why is this product worth the cost (if there is a cost)? Be sure to list in your bibliography all sources you consulted for the paper even if you don't quote from them. The bibliography doesn't count on the ten-page requirement.

You could look for secondary information sources in the various reading lists for the chemical informatics courses. See the Web pages at:

http://www.indiana.edu/~cheminfo/C471/471home.html

http://www.indiana.edu/~cheminfo/C571/571home.html

In the C571 list, you'll see a lot of references to the Encyclopedia of Computational Chemistry. That's a very good source that is in the IUB Chemistry Library Reference Area: QD39.3.E46 E53 1998. Its coverage is much broader than the title implies.

Possible Topics:

• Overview of databases and services from a vendor other than STN
• Front-end and Web Software for Searching Chemical Databases: A comparison of SciFinder Scholar, STN Express and others
• Access Routes to the Chemical Abstracts database: What are they and why should you use one over the other?
• Physical Property Databases and Publications
• Spectral Databases and Publications
• Crystallographic Databases and Publications
• Biosequence and Biostructure Databases and Publications
• Proteomics Databases and Publications
• Metaphorics cabinet federation of high-performance scientific databases

If you choose to write on any of the database topics, a good source of information is the STN Database Summary Sheets found at: http://info.cas.org/ONLINE/DBSS/dbsslist.html Use the Journal Citation Reports to identify the top three primary journals in each of the database fields and write a brief paragraph about each journal.

Grades

Your grade in this class is based on the following:

Grading Scale:

• above 98: A+
• 95-98: A
• 90-95: A-
• 85-90: B+
• 80-85: B
• 75-80: B-
• 70-75: C+
• 65-70: C
• 60-65: C-
• 55-60: D+
• 50-55: D
• 45-50: D-
• 40-45: F+
• 35-40: F
• 30-35: F-

The final paper or project is due no later than Thursday, May 5, 2:45 p.m. The exercises, etc. are due no later than the beginning of the class period on the the day on which they are listed in the class schedule.

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