Archive for the ChemSpider Searches Category

When we first set up the screens for searching the properties associated with a structure we set in place the ability to input a mass +/- a defect as shown below.

Well…now you will notice the little min/max check box on the mass search range. You can simply select the check box and it will switch to input the range from minimum to maximum as shown below.

To switch back just deselect.

This was a direct request from one of our users for usability. Glad to oblige.

One of the most common pieces of feedback we have received in regards to facilitating better search capabilities for our spectroscopy users (specifically mass spectrometrists) is to allow our users to define what elements can be and cannot be contained within a molecular formula. In the near future we will roll out a more complete solution (under development) for expert spectroscopists but for the time being we are providing this solution for all of our users.

Under the Advanced Search tab it is now possible to “Search by Elements”. Two periodic tables are displayed by selecting the checkbox. These allow selection of “Elements which MUST be present in the compounds” and “Elements which MUST NOT be present in the compounds”. The graphic below shows the form of the interface.

Included and Excluded Elements

With this type of search it is possible to show that the database contains the following example subsets:

1) 10,659 deuterated molecules
2) 1628 tritiated molecules
3) 20 with BOTH deuterium and tritium!
4) 4994 containing Arsenic

Watch this space for how the search will be improved even further meanwhile we hope you find this enhancement of value.

A recent enhancement allowing searches to distinguish between single and multi-component structure handling should be of value to a number of users but especially mass spectrometrists, of which we have many it appears. Thanks to all of you Mass Spectrometrists we will be putting some additional focus into enabling searches that facilitate your queries. This is the first….use the Advanced Search and select whether you want single, multi-component or both searched when searching on formula or the various forms of masses. Next up will be the ability for you to select which elements to include/exclude from the formula for the searches. Enjoy…give us more feedback…we’re listening.

Single and Multi Component Searching

As a user of ChemSpider you may have noticed of late the persistence of an increasing number of timeouts following searches. The issue has been traced down and resolved, we hope. However, it appears that this issue had persisted for a “while” but it was only recently brought to our attention. There is an ongoing increase in ChemSpider usage and as the load on the servers increases the system is starting to respond, sometimes inappropriately. In order to optimize performance based on load we need YOUR feedback when you see either performance issues or simply bugs or behaviors which don’t make sense.

Please don’t assume that someone else will report a behavior you observe. Let us know directly by sending an email to (represented this way for the purpose of anti-spam). You will find us very responsive and willing to help. Thanks