Beilstein Tutorial: Structure Search to find IR Spectra
Purpose: demonstrate how to
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search the Beilstein database by chemical structure.
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find information on infrared (IR) spectra of the substance
in the answers.
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print desired parts of the answer to your printer.
Example: find journal articles containing IR spectra information
for the following compound. Note: Beilstein provides references to articles
which contain the spectra and/or band numbers, but does NOT provide the actual
spectra directly.
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Open Beilstein. From in-library computers, use the
Find Databases (Search Tools) page, and choose Beilstein Commander [UM Library Terminal Services].
- The Terminal Services version should open to the Structure Editor in Beilstein.
If the Structure Editor does not open, try the following steps:
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Look at the Options menu, Structure Editors, and be sure
that MDL CrossFire Structure Editor is checked.
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If the Select Database section is blank, you will need to
click the red crossed-arrows icon to start the search session.
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Once connected, be sure that the Beilstein database checkbox
is checked, and that Gmelin is unchecked. Tip: Gmelin is mostly for inorganic
substances; Beilstein for organic.
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Select the Structure Editor icon to begin drawing the structure.
- Use the Pencil Tool on the Toolbox area to begin drawing the structure.
- Use the Function Bar to select the type of atom, bond, or ring that you
will draw.
- Tip: if some of the Bars are missing, use the View menu
to turn them on.
- Select the Pencil icon, then the Carbon atom icon, and then the benzene
ring icon.
- Drag the resulting benzene ring to a convenient location.
- Click outside the dragbox when you have the ring located where you want
it.
- Use the same procedure to draw a cyclohexane ring.
- To draw the Oxygen atom, select the pencil, then the Oxygen icon ("O"),
then move the pencil over an atom on the benzene ring. When it ready to draw
a new bond from that atom, a boxed "A" will appear over the pencil.
- Click and drag to create a new C-O bond.
It should now look something like the following.
Tip: if you make a mistake, use the Edit menu Undo option or
the Eraser tool to correct the mistake.
- Next, use similar techniques to connect the Oxygen atom to the other ring.
- Then draw the remaining carbon atom.
- Tip: to change a bond or atom after you have drawn it,
move the pencil over an atom or bond until an A or B appears, and click to
open a dialog box that will let you change the type of atom or bond.
- Click on the red crossed arrows icon (circled in red below) to return to
the main window (you can start the search from there).
- Click on the Start Search icon.
- After a few seconds, the search results will appear.
- If more than one structure appears, select the one of interest and select
View.
- If the lefthand section listing Hitsets is not visible, select the View
menu from the menu bar, and choose Tree View.
- To navigate to the section containing the Infrared spectra information,
click on the plus sign next to the Session Hitsets Q01 (marked in red), then
do the same for the substance name (also in red), and the Infrared Spectra
section (also in red).
- Tip: the database points to articles which contain spectra
and spectral data, but Beilstein itself does NOT contain the actual spectra.
- Tip: the data for a substance can often be very many pages long.
Please print only the sections you need, as described below. If you are uncertain
about the printing, it may be better to just copy down by hand just the information
you need.
- To select a section for printing: Click the box to the right of the sections
that you want.
- Two examples, one already checked and the other awaiting a checkmark, are
circled below.
- Tip: there may often be more than one article describing
the same property/spectra.
It is important to also print the chemical substance identification information,
so that you will know which substance the infrared data belongs to in the printout.
- Scroll to the very top of the window to the Substance section.
- Check the box next to the Subtsance section.
You are now ready to print.
Select the Print icon. It should have the "Selected Facts" option
chosen as shown below. Click OK.
- When finished, return to the main window by using the red crossed-arrows
icon, and exit the program (file menu, Exit).
- Answer NO if asked whether you want to save any answer sets, history, etc.
To find a copy of an article (which will have the IR spectra or bands), please
see the Science Library's How
to Find a Journal Article guide.
For suggestions or chemistry literature research assistance contact David R. Peck (webpage).
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