Some of you might have been affected by ChemSpider service outages over the weekend. We are used to experiencing outages as a result of power cuts or internet service provider outages. Unfortunately this one is our of our making. There were numerous things going on over the weekend and we were hoping for only slight interruptions. We have had to add another terabyte of storage to the system and needed to pull down the system to put the drives in place. Also, we are in the process of rebuilding our index for the Chemrefer service and this is putting a strain on our servers. Add to this the fact that Google appear to be indexing all of our InChIKeys (we estimate about 10,000 transactions per day on the server just from this indexing process). As commented previously ChemSpider runs skinny and we don’t have an enormous rack of servers, we are limited to 3. We apologize for the outages but until we can afford to have ChemSpider run as a hosted service this may happen from time to time.

When ChemSpider went live earlier this year all chemical structures had systematic names generated. These were later removed. We are happy to announce that OpenEye have been kind enough to provide us with a copy of their Lexichem. This software will allow us to generate systematic names for structures across the database. The structures are presently being named in batches and you will see them show up as we publish them to the database. An example systematic name is shown below.

There are literally millions of chemical names, identifiers and registry numbers associated with the chemicals on ChemSpider.As I have blogged many times before there are efforts afoot to improve the quality of the data and this is actually going quite well. As part of our effort to improve the data we are allowing one of the identifiers associated with each of the structures to be declared the common name. When this is done then the common name is highlighted by drawing a box around it and moving it to the TOP of the list. One more step to help chemists know what a chemical is…

Paclitaxel Common Name

Over the past few months we have continued to add layers of curation and annotation to the records on the ChemSpider database. We have enabled direct data curation, the addition of spectral data and a beta version of new structure submission.

We have been spending a lot of time working on cleaning existing identifiers on the ChemSpider database. However, an obvious but lacking feature was the simple ability to add a new identifier to an existing record. So…it’s done now..

To add an identifier simply Login to the system and search on the structure of interest. if you know there is an identifier missing simply click on: Add Identifier. When you do so a box will open allowing you to add one or more identifiers (one per line please) as shown below.

Add Identifier

Unless you have curating permissions you will not see the check box to approve the identifier. That is left to the curators. Simply fill in the captcha, the two word confirmation box in place to keep spammers at bay, and the identifiers will be added to the list. You have just contributed to the list of chemical names on ChemSpider. Thank you!