CHEM 4160: Research in Chemistry I - CTW: Finding Spectra

1. Perform a Substances search for the substance of interest.

• Tip: If you search with the CAS number for a substance, the search should return a single record.

2. Click on the substance record.

3. In the record details, look for the "Experimental Spectra" section and open the dropdown menu.

• There is usually also a "Predicted Spectra" section, but the "Experimental Spectra" are preferred because the spectra come from actual experimental data. If there are only "Predicted Spectra" listed for your substance, try searching another database like Reaxys or SDBS. 

4. Select the tab for proton NMR spectra (¹H NMR). It's usually the first tab.

5. Select one of the links for "View Proton NMR Spectrum" to see the image.

• The "Source" on the right side lists the company, lab, or literature that the spectrum came from.

6. Once you have opened up the spectrum viewer, look below the image. There should be a Download button for a .JPG file. 

7. You also will see the citation information listed at the bottom of the spectrum viewer page. 

• If the spectrum came from a journal article, you should see a link to the literature record.
• If the spectrum came from a supplier or commercial lab, there might be no associated paper or link.

Reaxys does not directly provide spectra, but does cite and link to the articles in which spectra are found.

1. Search for your substance with the main Reaxys search box

• Searching by the CAS number is efficient.

2. You will likely get a set of results for Substances, and a set of results for Documents. Choose View Results in the Substances result box.

3. A list of substances will come up. Find your substance, and choose Spectra. 

4. The available types and number of spectra are listed. For CHEM 4160, you want NMR Spectroscopy.

5. Each result is a publication including a spectrum. For CHEM 4160, you are looking for proton NMR spectra (listed as 1H). Click the Full Text link on the right-hand side to find the reference.

6. Full Text will direct you back to the GSU Library Catalog. Follow the full text links to view the article or download the PDF containing the spectrum.

Note: For many articles, the actual spectra may be located in "Supporting Information: or "Supplemental Information", which is often a separate PDF download from the main article. There will usually be a link for the extra information on the page where you accessed the article on the publisher's website or at the end of the article itself (usually right before the references).

The Spectral Database for Organic Compounds (SDBS) is run by the National Institute of Advanced Industrial Science and Technology (AIST), Japan. Spectra in the SDBS are mostly unique to that database. 

1. You can search the SDBS in several ways: compound name, molecular formula, molecular weight, or CAS number (this example will search by CAS number). Enter your search method, and also look under "Spectrum: Check the spectra of your interest" and check the box next to ¹H NMR. Hit the Search button at the bottom of the screen.

2. Searching by CAS number should provide one record in results. Under the names of the different types of spectra (MS, CNMR, HNMR, etc.), there will either be an "N" if there no spectra available in the database, or a "Y" with a link if there are spectra available. If there is a "Y" under HNMR, click on that.

3. That link should open a viewing window for the spectrum. There isn't a specific "Download" button, but you can right-click on the spectrum and "Save As" to save a copy of the image.

Other Search Help

General help for searching SDBS can be found here: http://sdbs.db.aist.go.jp/sdbs/LINKS/help_eng.html 

Citing a Spectrum from SDBS

• The SDBS FAQ suggests this citation information for your bibliography:

SDBSWeb : http://sdbs.db.aist.go.jp (National Institute of Advanced Industrial Science and Technology, date of access)

• Check this format against the guidelines for Internet databases in ACS citation style.