ChemSpider Blog

I’ve blogged previously about us adding safety and toxicity data to ChemSpider. We are busily sourcing new information from other data sources to add information and in the past couple of days we have added NIOSH data as it is a rich source of additional safety information. For example, the record for 1,2,3-trichloropropane shows:

• First Aid: Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately

  No description available

• Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

  No description available

• Symptoms: Irritation eyes, nose, throat; central nervous system depression; in animals: liver, kidney injury; [potential occupational carcinogen]

  No description available

• Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys Cancer Site [in animals: forestomach, liver & mammary gland cancer]

  No description available

• Incompatibilities and Reactivities: Chemically-active metals, strong caustics & oxidizers

  No description available

• Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench

Some additional examples are here: Temefos, Warfarin and Allyl Alcohol. Note that each of these also has a coincident extract from Wikipedia. We are therefore integrating Wikipedia articles, safety, toxicity, experimental and predicted properties. Our plan for semanticising and integrating the chemistry web is clearly well underway.

I blogged previously about our intention to build a structure/substructure searchable version of Wikipedia. We declared we would call it WiChempedia. Since rolling out the new website we have had the ability to provide access to subsets of data (See Molecule of the Day and Molbank as two examples). With this newfound ability it became easier to rollout WiChempedia and the first version is now available at www.wichempedia.org.

The difference between ChemSpider and WiChempedia, for now, is the presence of the first paragraph of the Wikipedia text on the WiChempedia site and a link out to the original article on Wikipedia. An example is shown below. Notice the link to the GNU free documentation license .

Hopefully we will receive feedback on the site quite quickly and get it out of beta at speed so please do let your colleagues know about it. We will design a new logo header shortly and we are aware that some minor types of the data resulting from the scraping process have slipped in so we will resolve those too. AN example of how much information is starting to be populated can be seen by looking at the record for Cocaine here. Here you will see the Wiki first paragraph content, a link out to a GC run on the Phenomenex website, a series of validated identifiers and an IR spectrum. The content continues to expand as we source more information

I also point you to another implementation of a Wikipedia chemistry system, chempedia.net, that you might be interested in reviewing.