ChemSpider: An introduction to conducting a chemical name or structure search
ChemSpider has won several awards for innovation since its acquisition by the RSC just over a year ago.
Our Agenda is to look at the content of ChemSpider and how to approach searching.
ChemSpider is a FREE resource which provides access to more than 25 M compounds and more than 400 data sources.
ChemSpider can be accessed at anytime using a PC with any Web browser, mobile devices and tablets.
Search with a chemical name, common name, tradename or other identifier.
The results page has links to data sources, patent information and literature sources such as RSC Journals, Google Scholar and PubMed.
The top of the record view will give structure, common name and other identifiers for a compound. There is also a link to Google Scholar for an extended search based on validated names.
Chemical names are listed in the Identifiers box. Those in bold are known as validated names.
Validated names are used to extend the search to literature references from all publishers via Google Scholar. Answers are displayed in best match order, but can be changed to most recent first.
Scroll down to find Associated Data Sources & Commercial Suppliers. Clicking on any of the hyperlinks will take you out to the supplier websites. ChemSpider is not a chemical supplier. You need to contact the vendors for prices and ordering. Other tabs will take you to other Internet resources – mostly free.
Scroll down the results page to find predicted properties for a substance Options to select alternative algorithms for property prediction.
Links to RSC Publishing platform for full-text.
Results may include links to article from other publishers as well as RSC
Can contain links to other publishers or other articles that may not be published elsewhere
Similarly links to PubMed.
SureChem provides access to patents from the USPTO, EPO and PCT filings, Japanese Abstracts.
Click on the title to view the record (full-text available)
To search by structure click on the search menu from the top navigation bar and select structure search from the drop down menu. The structure drawing applet is then activated by clicking on the structure image. The structure drawing applet can auto-generate a structure based on a chemical name, SMILES, InChIKey, JPEG or TIFF image. The structure skeleton can be edited if required. You can also draw a structure in another drawing package and save as a molfile, then load into the applet.
There are several structure drawing applets available. Need Java enabled.
Alternatively, use your favourite drawing package – ChemSketch or ChemDraw.
When happy with the structure, click Accept.
Choose between an Exact or Substructure search
By clicking on a particular structure more details can be viewed, For example the InChI Key for the compound. The first part of the INCHI Key is indicative of the structure skeleton, the second part confirms the bond arrangement and stereo indicators.
Results can also include Spectra. Options to download (if a registered user and logged in) and print.
Registered users can comment on records, curate names or deposit structures and spectra.
The SUNY group is an example of a research group using ChemSpider as a repository of their research enabling sharing of information with others as well as round the clock access.
Registered users can download the results set from a substructure search and can embed structures in a blog or wiki.
Auto-generate structure from chemical name or SMILES or InChI
To search by structure: click on the search menu from the top navigation bar and select structure search from the drop down menu. The structure drawing applet is then activated by clicking on the structure image