Chemistry Resources Mary Markland Southeast Clinical Campus Librarian UND School of Medicine and Health Sciences 701-293-4...
Goals <ul><li>Chemisty </li></ul><ul><ul><li>ChemID plus </li></ul></ul><ul><ul><li>PubChem </li></ul></ul><ul><li>Toxnet ...
NLM SIS http://sis.nlm.nih.gov/
Chemical Information <ul><li>http://sis.nlm.nih.gov/chemical.html </li></ul>
ChemIDplus <ul><li>Chemical dictionary/directory file </li></ul><ul><li>Two versions: “Lite” & Advanced </li></ul><ul><li>...
Searching  ChemIDplus <ul><li>Search by chemical name or CAS Registry Number </li></ul><ul><li>Click on “search” to retrie...
Looking for information on ricin
 
Click here for access to all the Basic Information on a single web page Describe the general category assigned by a given ...
Molecular formula
ChemIDplus  Advanced
Structure Searching! <ul><li>Draw structures  </li></ul><ul><li>Search for substructures: </li></ul><ul><ul><li>Find the d...
 
Similarity searching Use this box on the results page or Use the Transfer Structure box to move the structure to the initi...
Results of similarity searching <ul><li>The 1st result in the similarity list will be the substance searched: it is 100% s...
Added functionality <ul><li>Transfer the structure to the query page </li></ul><ul><li>Do a similarity search for molecule...
Advantages of Advanced… <ul><li>So, what can ChemIDplus Advanced do that the “Lite” version can’t do? </li></ul><ul><ul><u...
http://pubchem.ncbi.nlm.nih.gov
What is PubChem? <ul><ul><li>A public repository of electronic representations of small molecules and associated bioactivi...
http://pubchem.ncbi.nlm.nih.gov/search/ Data Analysis Tools:   Differential display of data via structure clustering, stru...
PubChem Databases Primary Databases: records are provided and updated by Submitters. Derivative Database: Records are crea...
PubChem Links
PubChem Substance Record Substance ID Compound ID Link to depositor Synonyms supplied by the  depositor Identical substances
Redundancy in PC Substance 13 completely identical records for (-)epinephrine! Non-uniformity in PC Substance
PubChem Compound <ul><ul><li>Standardize Structures </li></ul></ul><ul><li>Verify Chemical Data </li></ul><ul><li>“ Normal...
PubChem Compound Record
Calculated Properties Links for downloading or viewing the full record
Handling Mixtures Asmatane mist CID for the mixture Each standardized component has its own CID
PubChem BioAssay Record
BioAssay Protocol Description of the BioAssay methods Listing of the data fields provided in the BioAssay
TOXNET: Toxicology & Environmental Information http://toxnet.nlm.nih.gov/
What is TOXNET? <ul><li>System of databases </li></ul><ul><li>Information about toxicology, environmental health, hazardou...
Five Types of Databases <ul><li>Chemical Information:  ChemIDplus </li></ul><ul><li>Toxicology  Data  Files  </li></ul><ul...
Data files can be searched individually <ul><li>Select the database to be searched: </li></ul><ul><li>Point the cursor at ...
Search will be conducted  only  in the chosen database
Or, search all TOXNET databases for information:
Results are hyperlinked. Click a link to see results from that database:
Hazardous Substances Data Bank (HSDB) <ul><li>Human and animal toxicity </li></ul><ul><li>Safety and handling </li></ul><u...
 
Using TOXLINE
 
Click here to access this record in PubMed Search terms appear in red Terms in blue are hyperlinks. Click to retrieve more...
TRI: Toxics Release Inventory <ul><li>EPA information regarding the release of certain toxic chemicals  </li></ul><ul><li>...
Searching TRI Search by chemical name or CAS Specify release amount and type  Select a year or years Search by facility na...
Searching for Jamestown, ND
 
Mapping results <ul><li>This button provides mapping capabilities </li></ul><ul><li>Use it to see where the releases in qu...
 
ToxSeek http://toxseek.nlm.nih.gov
Household Products Database http://hpd.nlm.nih.gov/
 
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Chemistry Resources Science Teachers

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  • Chemistry Resources Science Teachers

    1. 2. Chemistry Resources Mary Markland Southeast Clinical Campus Librarian UND School of Medicine and Health Sciences 701-293-4173 [email_address] March 29, 2008 This project has been funded in whole or in part with federal funds from the National Library of Medicine,National Institutes of Health, under Contract No. NO1-LM-6-3505.
    2. 3. Goals <ul><li>Chemisty </li></ul><ul><ul><li>ChemID plus </li></ul></ul><ul><ul><li>PubChem </li></ul></ul><ul><li>Toxnet </li></ul><ul><ul><li>HSDB </li></ul></ul><ul><ul><li>Toxline </li></ul></ul><ul><ul><li>TRI </li></ul></ul><ul><ul><li>Others </li></ul></ul>Provide a brief overview of free databases available through the National Institutes of Health.
    3. 4. NLM SIS http://sis.nlm.nih.gov/
    4. 5. Chemical Information <ul><li>http://sis.nlm.nih.gov/chemical.html </li></ul>
    5. 6. ChemIDplus <ul><li>Chemical dictionary/directory file </li></ul><ul><li>Two versions: “Lite” & Advanced </li></ul><ul><li>379,000 + chemical records </li></ul><ul><li>257,000 + structural records </li></ul><ul><ul><li>In the Advanced file only </li></ul></ul><ul><ul><li>Requires JAVA or CHIME software (free) </li></ul></ul>
    6. 7. Searching ChemIDplus <ul><li>Search by chemical name or CAS Registry Number </li></ul><ul><li>Click on “search” to retrieve results from the “Lite” version </li></ul><ul><li>Use the Advanced button to access the Advanced capabilities </li></ul>
    7. 8. Looking for information on ricin
    8. 10. Click here for access to all the Basic Information on a single web page Describe the general category assigned by a given source to a chemical based on toxicity, use and application, pharmacologic and/or therapeutic category, and status on certain chemical lists. Gives a table of toxicity information by organism tested, test type, dose, effect, and source of the given information A description of a compound’s use and utility, often from MeSH controlled vocabulary Nice table of melting & boiling points, water solubility, vapor pressure, and more Names and synonyms associated with this substance
    9. 11. Molecular formula
    10. 12. ChemIDplus Advanced
    11. 13. Structure Searching! <ul><li>Draw structures </li></ul><ul><li>Search for substructures: </li></ul><ul><ul><li>Find the drawn structure embedded in other structures </li></ul></ul><ul><li>Do similarity searching </li></ul>
    12. 15. Similarity searching Use this box on the results page or Use the Transfer Structure box to move the structure to the initial search page for ChemIDplus Advanced. Both similarity and substructure searches can be done there.
    13. 16. Results of similarity searching <ul><li>The 1st result in the similarity list will be the substance searched: it is 100% similar to the query structure. </li></ul><ul><li>The following substances will be labeled as to how similar they are to the original: </li></ul>
    14. 17. Added functionality <ul><li>Transfer the structure to the query page </li></ul><ul><li>Do a similarity search for molecules 80% similar to this one </li></ul><ul><li>Enlarge this structure and provide access to the 3-D model </li></ul>
    15. 18. Advantages of Advanced… <ul><li>So, what can ChemIDplus Advanced do that the “Lite” version can’t do? </li></ul><ul><ul><ul><li>3-D structures </li></ul></ul></ul><ul><ul><ul><li>Structure-based searching </li></ul></ul></ul><ul><ul><ul><li>Similarity searching </li></ul></ul></ul>
    16. 19. http://pubchem.ncbi.nlm.nih.gov
    17. 20. What is PubChem? <ul><ul><li>A public repository of electronic representations of small molecules and associated bioactivity assay data </li></ul></ul><ul><ul><li>A system of four components: </li></ul></ul><ul><ul><ul><li>PubChem Substance </li></ul></ul></ul><ul><ul><ul><li>PubChem Compound </li></ul></ul></ul><ul><ul><ul><li>PubChem BioAssay </li></ul></ul></ul><ul><ul><ul><li>PubChem Structure Search </li></ul></ul></ul><ul><li>Part of the NCBI Entrez search and linking system </li></ul>
    18. 21. http://pubchem.ncbi.nlm.nih.gov/search/ Data Analysis Tools: Differential display of data via structure clustering, structure-activity heat maps and customizable result retrieval tables. http://pubchem.ncbi.nlm.nih.gov/assay/assaycluster.cgi
    19. 22. PubChem Databases Primary Databases: records are provided and updated by Submitters. Derivative Database: Records are created and updated by NCBI. <ul><li>Composed of Experimental data with Background, Protocols and Results for bioactivity screens of chemical substances described in PubChem Substance </li></ul><ul><li>Submitters add “Hard” links to PubChem Substance records and outside sources. </li></ul><ul><li>Composed of Substances which may be of known or unknown composition and also may contain a discrete compound or mixtures of compounds. </li></ul><ul><li>Submitters add “Hard” links to PubChem BioAssay records and outside sources. </li></ul><ul><li>Composed of discrete compounds with known chemical structure. </li></ul><ul><li>Summary reports about the known chemical compounds described in PubChem Substance. </li></ul><ul><li>Addition of Automated “Soft” Links which can be replicated on PubChem Substance & BioAssay records. </li></ul>
    20. 23. PubChem Links
    21. 24. PubChem Substance Record Substance ID Compound ID Link to depositor Synonyms supplied by the depositor Identical substances
    22. 25. Redundancy in PC Substance 13 completely identical records for (-)epinephrine! Non-uniformity in PC Substance
    23. 26. PubChem Compound <ul><ul><li>Standardize Structures </li></ul></ul><ul><li>Verify Chemical Data </li></ul><ul><li>“ Normalize” and Standardize” </li></ul><ul><li>Calculate Properties and Links </li></ul>
    24. 27. PubChem Compound Record
    25. 28. Calculated Properties Links for downloading or viewing the full record
    26. 29. Handling Mixtures Asmatane mist CID for the mixture Each standardized component has its own CID
    27. 30. PubChem BioAssay Record
    28. 31. BioAssay Protocol Description of the BioAssay methods Listing of the data fields provided in the BioAssay
    29. 32. TOXNET: Toxicology & Environmental Information http://toxnet.nlm.nih.gov/
    30. 33. What is TOXNET? <ul><li>System of databases </li></ul><ul><li>Information about toxicology, environmental health, hazardous chemicals, and toxic releases </li></ul><ul><li>Developed by the Specialized Information Services division (SIS) of the National Library of Medicine (NLM) </li></ul><ul><li>TOXNET is freely available on the web. No subscription, no passwords, no registration, no spam, no pop-up ads. </li></ul>
    31. 34. Five Types of Databases <ul><li>Chemical Information: ChemIDplus </li></ul><ul><li>Toxicology Data Files </li></ul><ul><li>One record per chemical </li></ul><ul><ul><li>HSDB </li></ul></ul><ul><ul><li>CCRIS </li></ul></ul><ul><ul><li>GENE-TOX </li></ul></ul><ul><ul><li>IRIS </li></ul></ul><ul><ul><li>ITER </li></ul></ul><ul><ul><li>LactMed </li></ul></ul><ul><li>Toxicology Literature Files (bibliographic references): </li></ul><ul><ul><li>TOXLINE </li></ul></ul><ul><ul><li>DART </li></ul></ul><ul><li>Toxic Releases (chemicals into the environment): </li></ul><ul><ul><li>TRI </li></ul></ul><ul><ul><li>TOXMAP </li></ul></ul><ul><li>Other Databases: </li></ul><ul><ul><li>Haz-Map </li></ul></ul><ul><ul><li>Household Products </li></ul></ul><ul><ul><li>ToxTown </li></ul></ul>
    32. 35. Data files can be searched individually <ul><li>Select the database to be searched: </li></ul><ul><li>Point the cursor at desired database </li></ul><ul><li>Click </li></ul>
    33. 36. Search will be conducted only in the chosen database
    34. 37. Or, search all TOXNET databases for information:
    35. 38. Results are hyperlinked. Click a link to see results from that database:
    36. 39. Hazardous Substances Data Bank (HSDB) <ul><li>Human and animal toxicity </li></ul><ul><li>Safety and handling </li></ul><ul><li>Human health effects </li></ul><ul><li>Emergency medical treatment </li></ul><ul><li>Antidotes </li></ul><ul><li>Physical & chemical properties </li></ul><ul><li>Interactions </li></ul><ul><li>Environmental fate & exposure </li></ul><ul><li>Manufacturers </li></ul><ul><li>Uses: therapeutic, business, etc. </li></ul>
    37. 41. Using TOXLINE
    38. 43. Click here to access this record in PubMed Search terms appear in red Terms in blue are hyperlinks. Click to retrieve more records with those terms.
    39. 44. TRI: Toxics Release Inventory <ul><li>EPA information regarding the release of certain toxic chemicals </li></ul><ul><li>Reporting is mandated by law and does not cover all industries or all businesses </li></ul><ul><li>Release years 1987 – 2005 data available in TOXNET </li></ul>
    40. 45. Searching TRI Search by chemical name or CAS Specify release amount and type Select a year or years Search by facility name Search by location Search by SIC code
    41. 46. Searching for Jamestown, ND
    42. 48. Mapping results <ul><li>This button provides mapping capabilities </li></ul><ul><li>Use it to see where the releases in question were located </li></ul>
    43. 50. ToxSeek http://toxseek.nlm.nih.gov
    44. 51. Household Products Database http://hpd.nlm.nih.gov/

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