C371 Exercise 5: Importing Data from Beilstein CrossFire into Excel

 

1. Searching the Beilstein Database by structure.

 

Build and search the structure below in Beilstein CrossFire. In effect, this search will retrieve all chlorinated biphenyls in the database if A0 is defined as H or Cl. Build the outline of the structure first, then click on each node to be designated A0 and type that in the atom Symbol box. (A faster way of doing this is to click on the first node and "Set to Current" the A0 that you first enter. Then hold the shift key down and click on all remaining nodes.) The drawing should then appear as below.

 

 

You will need to define the A0 by clicking on the An icon in the column at the left of the structure drawing window. A periodic table will appear from which you can select "Cl" and "Or H, D, T or nothing".

 

Run the search in CrossFire, and you should get at least 284 compounds, but not much more than that. If you do, something has gone wrong.

 

Look at a few of the hits to make sure they match the input criteria.

 

2. While in Display Hits, we want to define a view that will bring out the Identification information, Melting Points, and Solubility Data when we export the data.

 

 

2. Set the Export data criteria by clicking on the Export icon and defining a new Setting that includes the Identification field, MP, and Solubility data. Call it ID_MP_SOL.

 

 

3. Export the data in the format id_mp_sol. Try to export it to your floppy disk or CD-ROM. Otherwise, it might show up in the directory: C:\Program Files\MDL CrossFire Commander V6\USERS\yourusername\expdata.

 

4. Now open Excel, and choose "Get External Data," then "Import text data" from the Data option. Excel should recognize your data. Import it starting with cell A1. When finished, delete the first two rows with the copyright information and the delimiter info.

 

5. Note that the melting point column has ranges of melting points. In order to sort on the melting point, we need to separate the column into two for Minimum and Maximum Melting Points. Beilstein has provided a macro to accomplish this.

 

 

6. Save all of your work on your diskette and hand it in.