1	Chemical Informatics and Databases – 30+ Years of Progress Stephen R. Heller, NIST, Gaithersburg, MD 20899 USA srheller@nist.gov
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3	An expert is someone who knows no more about the subject than anyone else, but is organized and shows slides.
4	Noordwijkerhout 1972 The first international conference on chemical information
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7	The only thing new in the world is the history you don’t know. Harry Truman
8	The further backward you look, the further forward you can see. Winston Churchill
9	There are three ways to ruin yourself: Gambling, woman, and technology Gambling is the fastest, Woman are the most pleasurable, Technology is the most certain George Pompidou
10	Computer Literacy 1970 Low – few chemists used computers Most users did Quantum Chemistry calculations 2003 High – most all chemists are using computers every day for scientific and administrative work
11	User Needs 1970 Edit text – Secretary Calculate – Bookkeeper File – Office Clerk Communicate – Mail Room Draw – Art Department 2003 WordPerfect/Word Excel Access/ E-mail PowerPoint
12	Bibliographic Databases 1970 CAS – Just starting to automate and out their information into computer readable form. 2003 CAS – Almost totally electronic. No real new content – but THE source of bibliographic information for chemists.
13	Structure Representation 1970 WLN Connection tables IUPAC Names 2003 Connection tables SMILES IUPAC IChI
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30	IChI software available from Steve Stein: steve.stein@nist.gov
31	Distributed Computing 1970 Timesharing PDP-10’s Initially used for calculations because hardware was expensive 2003 GRID computing Initially used for computing because of need for enormous processing capabilities
32	Distributed Computing 1970 Timesharing used to access scientific databases - The NIH/EPA CIS 2003 GRID computers used to access databases in multiple remote systems
33	Computer Trends Hardware Smaller Faster Cheaper Software Bigger Slower More Expensive
34	Multiple Database Access 1970 NIH/EPA CIS Structure Searching linked to data and information 200,000 structures ~ 1 million facts Searches only CIS databases 2003 MDL DiscoveryGate Structure searching link to data and information 11 million structures 200 million facts Searches only MDL databases
35	Journals 1970 All print journals Since the 18^th century the only way to distribute information to chemists around the world 2003 Most chemistry journals available electronically Print/snail mail – replaced by the Internet
36	Physics Pre-Print Server 1930’s High energy physicists send mimeograph copies of their research preprints to colleagues 2003 In 1990’s Ginsparg updated this distribution system to all electronic Internet access
37	Numeric Databases 1970 Very few databases in electronic form Print-Libraries-Handbooks are the norm 2003 No one would think of anything but an electronic database
38	Mass Spec 1970 First NIH database 8124 spectra - including duplicates Very limited Quality Control 2003 Current 2002 NIST database: 174,948 total spectra 147,198 unique spectra Extensive Quality Control
39	Mass Spec 1970 Electron Impact Mass Spec very useful for structure identification 2003 Electron Impact Mass Spec very useful for structure identification
40	2D-3D structures 1970 Many home grown methods 2003 CORINA – gold standard
41	Journal Access 1970 Library Interlibrary Loan – slow delivery 2003 Online Internet access Download for local printing - instant delivery
42	Delivery of Journals 1970-1990’s Print Microfilm FAX CD-ROM 2003 Print/PDF Most Electronic
43	Next Generation Journals ? Each organization will publish their own journal articles on local servers, referred by peers in the field , and all journal databases will be linked together via a grid of networked computers which know where each article is stored.
44	..publishers have grown fat by charging libraries hundreds or thousands of dollars a year for subscriptions to printed artefacts that might not contain information of real importance. Harry Collier, Digital Publishing Strategies, 11/97, page 16
45	Most scientific manuscripts are write only.
46	For a talk to be immortal it does not have to be eternal. Muriel Humphrey comment to Vice-President Hubert Humphrey
47	Major projects Mass Spectrometry Database & Search System (MSSS) NIH/EPA Chemical Information System (CIS) SciWords scientific spelling databases IUPAC Chemical Identifier Project (IChI)
48	Acknowledgements The following have been instrumental in the work I have undertaken in the past 30+ years: Steve Bachrach Hank Fales Richard Feldmann Sandy Lawson Jerry Mitsche Bill Milne Kay Pool Rudy Potenzone Steve Stein Morris Yaguda