CHE 200 INFORMATION RESOURCES LIBRARY PRESENTATION November 5, 2014 INTRODUCTION & AGENDA DAVE ZWICKY CHEMICAL INFORMATION SPECIALIST • Chemistry & Chemical Engineering Librarian • Background – BS (CHE), Wisconsin – MS (CHE), Illinois – MA (LIS), Wisconsin • Contact information – [email protected] – 49-67279 – 310 Wetherill 3 TODAY’S CLASS OVERVIEW • Research Guide • Chemical Engineering Information Resources – Finding background info and property data – Encyclopedias – Handbooks – Databases – Safety 4 CHE RESEARCH GUIDE LIBRARY GUIDE • http://guides.lib.purdue.edu/che • Links to everything we will discuss in class • Proxy access to proprietary websites (authenticate with your Purdue credentials) • Chemical safety information 5 FINDING BACKGROUND INFORMATION ENCYCLOPEDIAS ONLINE • Specialized encyclopedias for terms and concepts you are unfamiliar with or want a refresher – Kirk-Othmer Encyclopedia of Chemical Technology – Ullmann's Encyclopedia of Industrial Chemistry • Good for finding flow charts and process diagrams for chemicals and commodities • Online, searchable 7 ENCYCLOPEDIAS KIRK-OTHMER ENCYCLOPEDIA OF CHEMICAL TECHNOLOGY 8 ENCYCLOPEDIAS KIRK-OTHMER ENCYCLOPEDIA OF CHEMICAL TECHNOLOGY 9 ENCYCLOPEDIAS KIRK-OTHMER ENCYCLOPEDIA OF CHEMICAL TECHNOLOGY 10 HANDBOOKS CRCNETBASE • Published by CRC Press – Albright's Chemical Engineering Handbook – Encyclopedia of Chemical Processing – Encyclopedic Dictionary of Named Processes in Chemical Technology – Dekker Encyclopedia of Nanoscience and Nanotechnology • http://purl.lib.purdue.edu/db/chemlibnet 11 HANDBOOKS ALBRIGHT’S CHEMICAL ENGINEERING HANDBOOK 12 HANDBOOKS ENCYCLOPEDIA OF CHEMICAL PROCESSING 13 HANDBOOKS ENCYCLOPEDIC DICTIONARY OF NAMED PROCESSES IN CHEMICAL TECHNOLOGY 14 HANDBOOKS DEKKER ENCYCLOPEDIA OF NANOSCIENCE & NANOTECHNOLOGY 15 HANDBOOKS PERRY’S CHEMICAL ENGINEERS’ HANDBOOK • The most important single reference book for chemical engineers • Print (Chemistry and Engineering libraries) • Online (two versions) 16 FINDING DATA SOURCES DATA HOW DO YOU DESCRIBE A COMPOUND? Description Example • Chemical name • Ethanol • Common name • Alcohol, ethyl alcohol • Molecular formula • C2H6O • Empirical formula • H3C—CH2—OH • Structure • OH • CAS Registry Number • CAS# 64-17-5 • SMILES Code • CCO 18 DATA SEARCHING… • Drawing: • Name: 1,2-dichloro-1,2-dineopentyloxyethane • Registry: 83466-18-6 19 DATA REGISTRY NUMBERS • CAS Registry Numbers – Provided by Chemical Abstracts Service (SciFinder) – Unique identifier for each chemical in literature – Ten digits, no chemical significance • SMILES – Simplified Molecular-Input Line-Entry System • INCHI – IUPAC International Chemical Identifier 20 DATA TYPES OF DATA • Accepted/Standard • Experimental • Predicted/Computed 21 DATA DATA SOURCES • Handbooks – CRC Handbook Online – Perry’s – Knovel • Databases – NIST – ChemSpider 22 DATA CRC HANDBOOK OF CHEMISTRY & PHYSICS 23 DATA CRC HANDBOOK OF CHEMISTRY & PHYSICS • Ethanol (64-17-5) 24 DATA KNOVEL SCIENTIFIC & ENGINEERING HANDBOOKS • http://purl.lib.purdue.edu/db/knovel • Hundreds of digitized handbooks and engineering reference works (PDF) • Some titles have data tools built into their figures and tables – Sortable/filterable tables, graph plotters, equation solvers, on-the-fly unit conversion – Interactive material/chemical property searching 25 DATA KNOVEL SCIENTIFIC & ENGINEERING HANDBOOKS 26 DATA KNOVEL SCIENTIFIC & ENGINEERING HANDBOOKS 27 DATA KNOVEL SCIENTIFIC & ENGINEERING HANDBOOKS 28 DATA KNOVEL SCIENTIFIC & ENGINEERING HANDBOOKS • Search: formaldehyde (50-00-0) and density 29 DATA KNOVEL SCIENTIFIC & ENGINEERING HANDBOOKS 30 DATA NATIONAL INSTITUTES OF STANDARDS & TECHNOLOGY • NIST Chemistry WebBook – webbook.nist.gov • NIST Kinetics Database – kinetics.nist.gov • Basic interface, but excellent source for property data, kinetic data, and spectra 31 DATA CHEMSPIDER • chemspider.com • Owned by the Royal Society of Chemistry • Free chemical structure and property data • Users submit, comment on, and edit data • Curators approve and validate added content 32 DATA MSDS • Material Safety Data Sheets (MSDS) • Lab safety tool • Contains: – Names & identifiers – Physical properties – Hazards – Toxicity – Safety and handling 33 EXAMPLE: BOILING POINT OF PYRIDINE EXAMPLE PYRIDINE 35 PROBLEM: UNKNOWN SUBSTANCE PROBLEM UNKNOWN SUBSTANCE You have found that your organic unknown has the molecular formula C12H16O. You would like a list of the possible substances with that formula, preferably with some physical properties, so you can figure out what it is. Where should you look? 37 PROBLEM UNKNOWN SUBSTANCE • How do these options compare? – Wikipedia – Wolfram Alpha – ChemSpider – CRC Handbook – Knovel – NIST 38 PROBLEM WIKIPEDIA 39 PROBLEM WOLFRAM ALPHA 40 PROBLEM CHEMSPIDER 41 PROBLEM CRC HANDBOOK OF CHEMISTRY & PHYSICS 42 PROBLEM KNOVEL 43 PROBLEM NIST 44 WRAPPING UP WRAPPING UP SUMMARY • Finding background information with encyclopedias and handbooks – Kirk-Othmer, CRCnetBASE, Perry’s Handbook • Finding data with handbooks and databases – Knovel, CRC, ChemSpider, NIST, MSDS • Choosing the right source • LibGuide: guides.lib.purdue.edu/che • Chemical Information Specialist 46 DAVE ZWICKY CHEMICAL INFORMATION SPECIALIST • I can help with: – Using library resources – Finding information – ChemBioDraw – Data management – Citation management – Patents • Contact information – [email protected] – 49-67279 – 310 Wetherill 47 .