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.
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.