1	Search Strategies and Resources for Chemistry 130 http://library.stanford.edu/depts/swain/services/courses/chem130/index.html Grace Baysinger and Dave Keller Winter 2008
2	Outline Key Resources Flowchart of Search Paths Sample Searches Summary: Converting Lab Data to Search Strategies Help
3	Key Resources Start With These Resources SDBS Integrated Spectral Database for Organic Compounds Properties of Organic Compounds (POC) Aldrich Spectral Tables (or web site) If Haven’t Found Unknown, Then Use Dictionary of Organic Compounds (DOC) ACD’s Interactive Web Laboratory (I-Lab) Comprehensive Resources for More Info Beilstein Crossfire via DiscoveryGate SciFinder Scholar
4	Flowchart
5	Converting Lab Data to Search Strategies Data from Lab: MP/BP Data Hetero Atoms Functional Groups or Substructures Spectral Data “Family” for Substance Search Strategy: Search data as range in MP/BP field to allow for error/variation between lab values and sources. Enter presence or range of values in molecular elements or molecular formula field Draw or use shortcuts and templates Search spectral peaks or draw structure to view predicted spectra Tricky to search, instead use info when viewing substance names in search results
6	SDBS Spectral Search
7	SDBS - Brief Display of Results
8	SDBS –HNMR Spectra Display
9	CHEMnetBASE – POC & DOC http://www.chemnetbase.com
10	POC- Search Fields
11	POC – Strategy for Finding Unknowns Search: MP/BP “Generic” MF (what hetero atoms are present) Options if list of results is too large: Chemical name fragments Use asterisk * as wildcard character e.g. one for ketone Number of Hydrogen atoms present Get from H-NMR data. Search range/multiples of values but can only put in one value at a time. Add substructures or spectral peaks Not all substances in POC have structures or spectral data present. Using them may drop unknown from results. Only recommend using if answer set without them is too large.
12	POC – Sample Search
13	POC – Sample Search
14	POC – Viewing Results
15	DOC – Search Fields
16	DOC – Structure Editor Drawing Tools (on Left) Pencil Ring Chain Eraser Common Atoms and Bonds (on Bottom) Click twice for multiple use Menu Bar (on top) Draw Bonds Atoms Shortcuts
17	DOC Search Strategy Repeat physical property search performed in POC Search MP/BP, Hetero atoms, etc. Note: No spectral peak data are available in DOC Add substructure fragments to search Virtually all compounds have structures associated with them in DOC Like POC, can search name fragments or element counts (one value at a time). Use spectral data from other sources to also help identify possible candidates Experimental spectra: SDBS, Sigma-Aldrich, SFS, Beilstein (search CAS RN) Predicted spectra: ACD’s ILab (search structure)
18	DOC – Sample Search & Brief Display
19	DOC – Excerpt from Full Display
20	ACD’s I-Lab – Login Info
21	ACD’s I-Lab Types of Predictions
22	ACD’s I-Lab – Use HNMR Predictor
23	ACD’s I-Lab – Drawing & Running Calculation
24	ACD’s I-Lab – Viewing Results
25	Find More Info Using Substance Registry Number Search Beilstein Crossfire via DiscoveryGate Search Chemical Abstracts Online via SciFinder Scholar
26	Beilstein Crossfire via DiscoveryGate – Download Software, Learn Online, Search Databases
27	Beilstein Crossfire via DiscoveryGate – Select Beilstein Crossfire
28	Beilstein Crossfire via DiscoveryGate – Enter CAS RN
29	Beilstein Crossfire via DiscoveryGate – Brief Display
30	Beilstein Crossfire via DiscoveryGate – Detailed Display
31	Beilstein Crossfire via DiscoveryGate – Detailed Display continued
32	Beilstein Crossfire via DiscoveryGate – Displaying MP Data
33	Beilstein Crossfire via DiscoveryGate – MP Citations
34	Beilstein Crossfire via DiscoveryGate – Full-text links to View NMR Spectra
35	Use SciFinder Scholar (SFS) – Search Chemical Substance
36	SFS – Find Substance using CAS Registry Number and Display Full Record
37	SFS Substance Info – View Experimental Properties to see Spectral Diagrams
38	SFS Substance Info – View Experimental Properties to see Spectral Diagrams
39	SFS Substance Info – Experimental Properties – Link to IR Spectrum
40	Summary: Converting Lab Data to Search Strategies
41	Summary: Converting Lab Data to Search Strategies
42	Finding IUPAC Name for a Compound Search CAS Registry Number in Beilstein Crossfire View identification information AutoNom name is the IUPAC name Note: punctuation may need to be changed to conform with standards used in Chemistry 130, e.g. Name must not be inverted listing Heading Parent first No dashes between numbers ACD’s I-Lab also has IUPAC Name Prediction Feature
43	Understanding Literature References DOC and Beilstein both include sources where research results were published (e.g. journal article, patent, reference book) Typical DOC reference contains these data elements: Author, Abbreviated Name of Source, Publication Year, Volume, and First Page Example: Stoll M et al, Helv. Chim. Acta, 1947, 30, 1822 Typical Beilstein reference contains these data elements: Document Type, Author, CODEN, Abbreviated Name of Source, Language, Volume, Publication Year, and First Page Example: Journal; Gilman; Moore; JACSAT; J. Amer. Chem. Soc.; EN, 80; 1958; 3609
44	Locating the Full-Text for Journal Articles Journal Abbreviations: POC:library.stanford.edu/depts/swain/chem130/pocabbr.html DOC:library.stanford.edu/depts/swain/chem130/docabbr.hml Abbreviations and Full Journals for Core Journals in Chemical Abstracts Online (CAPlus) http://www.cas.org/sent.html All That JAS: Journal Abbreviation Sources: www.public.iastate.edu/~CYBERSTACKS/JAS.htm Swain Journal List: http://library.stanford.edu/depts/swain/collections/journallist.html Print volumes are shelved alpha by full keywords in title Socrates: Stanford’s Online Catalog: socrates.stanford.edu E-Journals: www.tdnet.com/stanford/
45	Help for Chemistry 130 Students Web Page http://library.stanford.edu/depts/swain/services/courses/chem130/index.html Library lecture Guides, tutorials, and movies demonstrating online searches Links to online resources People TA’s in Swain Library and Office Hours Dr. Dave Keller (most weekday mornings) Grace Baysinger (as available, via email at graceb@stanford.edu)