Gary Wiggins Chemistry Library Indiana University Chemical Information and Chemical Informatics Literacy at a Research University Gary Wiggins Chemistry Library Indiana University 5/12/2019

Abstract The Department of Chemistry at Indiana University offers four one-hour chemical information or chemical informatics courses on the undergraduate level and two three-hour courses on the graduate level. Most of the courses have been taught via teleconferencing across two campuses during the past two years, with some lectures delivered from England in one graduate course. A mix of free and commercial software and databases is used in the courses. Methodology, software, and cost figures will be presented. 5/12/2019

Special Programs at IU MLS or MIS Programs with Specialization in Chemical Information (SLIS) SLIS Graduates: http://www.indiana.edu/~cheminfo/informatics/mls_mis_grads1.html BS and MS Programs in Chemical Informatics (with PhD on the way) http://www.informatics.indiana.edu/academics/degrees.asp 5/12/2019

Undergraduate Courses Four one-credit undergrad courses C371 Chemical Informatics C372 Molecular Modeling C471 Chemical Information Sources and Services C472 Computer Sources for Chemical Information 5/12/2019

Graduate Courses Two three-credit graduate courses C571 Chemical Information Technology C572 Molecular Modeling & Computational Chemistry 5/12/2019

Course Enrollments Course 1997 1998 1999 2000 2001 2002 C371 NA 10 5 111 97 84 65 56 55 C571 1 12 C372 C472 7 15 21 C572 5/12/2019

Also Polycom Participants 5/12/2019

Instructors My role in the programs Director, Programs in Bioinformatics and Chemical Informatics (School of Informatics) Head, Chemistry Library New faculty member: Mu-Hyun Baik IUPUI: Kenny Lipkowitz, Sam Milosevich, Doug Perry (Laboratory Informatics) Visiting faculty, Adjuncts: Kevin Gilbert, John Barnard, Bill Milne, John McKelvey (IUPUI) Guest lecturers: Guenter Grethe, others Bioinformatics: Sun Kim, Jeffrey Huang (IUPUI) 5/12/2019

Methodology Much material on the Web Lots of hands-on experience with both printed and electronic tools Emphasis on re-use of data retrieved without re-keying Emphasis on understanding the content and coverage of the tools and selecting the right tool(s) 5/12/2019

Options for CA Searching SciFinder Scholar (C471) STN on the Web (C472) STN Express with Discover! STN Easy CA Student Edition (OCLC) 5/12/2019

Minerva CrossFire License Beilstein CrossFire plus Reactions Gmelin 5/12/2019

Other Tools Cambridge Structural Database Specialized Reaction Databases EROS SPRESI Organic Syntheses (FREE!) 5/12/2019

Other “Free” Tools Used ChemFinder NIST Chemistry WebBook ChemSketch and ISIS/Draw Many Web sites, e.g. PubMed, ChemIDplus, esp@cenet, EPA Chemical Registry System, etc. EndNote, ProCite, Reference Manager (campus license) Microsoft NetMeeting and Excel (campus license) Daylight software (campus license) 5/12/2019

CAS Academic Program Access after 5:00 PM and on weekends Learning files for CA and Registry databases Deep discounts on usage: 80% for PhD-granting institution; 90% for non-PhD Limited Databases: CA, CAOLD, Registry, CIN and Learning Files (including LCA, LREGISTRY, LCASREACT, and LMARPAT) Requires print CA subscription 5/12/2019

C472 STN Search Costs (Academic Program) Year # of Students Costs 1999 15 $59.16 2000 21 $111.83 2001 7 $43.56 2002 10 $439.23 5/12/2019

Costs of Other Tools (FY 2002/2003) Title Cost SciFinder Scholar Ph.D. Package 2 $74,100 SciFinder Scholar Sixth Seat $15,800 Minerva CrossFire (Beilstein/Gmelin) $38,493 Cambridge Structural Database $2,000 DGRWeb [$750] EROS; Encyc. Reag. Org. Synth. $2,205 Inorganic Cryst. Structure DB [$1,400] Analytical Abstracts $2,024 5/12/2019

Costs of Other Tools (FY 2003/2004) Title Cost ACS Journal Archives $4,500 ACS Web Editions $42,398 Royal Society of Chemistry Plan A & G $20,417 Tetrahedron Family Subscription (Elsevier) $27,263 Pcmodel [Free to IU only] Spartan ’02 Essential Edition (50 seats) $5,500 SPRESI $1,000 CRC Handbook of Chemistry & Physics $1,295 Access Perry’s (Lange’s, Perry’s, + 1 other) $2,500 TOTAL (ALL) $241,645 5/12/2019

Wish List MDL Mentor Program: $20,000 (?) Science of Synthesis: $????? Spectral Databases: $?????? 5/12/2019

Chemical Information Literacy-- Is it affordable? It MUST be! 5/12/2019

Thanks to Graduate Fellowship Sponsors: Daylight Chemical Information Systems MDL Information Systems 5/12/2019