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- Grace Baysinger and Dave Keller
- Winter 2009
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- Key Resources
- Simplified Flowchart
- Types of Searches for Each Resource
- Converting Lab Data to Search Strategies
- Sample Searches
- Help
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- Start With These Resources
- SDBS Integrated Spectral Database for Organic Compounds
- Properties of Organic Compounds (POC)
- Aldrich Spectral Tables
- 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
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- Data from Lab:
- Spectral Data
- Hetero Atoms
- Functional Groups or Substructures
- “Family” for Substance
- MP/BP Data
- Search Strategy:
- Search spectral peaks as a range of values or draw structure to view
predicted spectra
- Enter presence or range of values in molecular elements or molecular
formula field
- Draw or use shortcuts and templates
- Tricky to search, instead use info when viewing substance names in
search results
- Search data as range in MP/BP field to allow for error/variation between
lab values and sources.
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- Search:
- MP/BP
- “Generic” MF (what hetero atoms are present)
- Options if list of results is too large (> 50 hits):
- 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.
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- Drawing Tools (on Left)
- Common Atoms and Bonds (on Bottom)
- Click twice for multiple use
- Menu Bar (on top)
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- 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, SciFinder, Beilstein (search
CAS RN)
- Predicted spectra: ACD’s ILab (search structure)
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- Search Beilstein Crossfire via DiscoveryGate
- Search web version of SciFinder (Chemical Abstracts Online)
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- 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
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- 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
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- 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
- E-Journals: http://library.stanford.edu/ejournals
- Socrates: Stanford’s Online Catalog: socrates.stanford.edu
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- Web Page
- http://library.stanford.edu/depts/swain/services/courses/chem130/index.html
- Library lecture
- Handouts
- Links to online resources
- People
- TA’s in Swain Library and Office Hours
- Dr. Dave Keller (most weekday mornings)
- Grace Baysinger (when available, or by appointment/ email at
graceb@stanford.edu)
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Notes
