GSU Library Research Guides: Chemistry: Subject Guide: Finding Spectra

Where To Look For Spectra

SciFinder-n This link opens in a new window
SciFinder Scholar contains IR and NMR spectra from Wiley Subscriptions and Japan's National Institute of Advanced Industrial Science and Technology: 142,000 NMR | 28,000 IR |19,000 MS.
REAXYS This link opens in a new window
Reaxys (from Elsevier) contains an extensive repository of experimentally organic, inorganic and organometallic chemical data that chemists need. Includes structures, reactions (including multi-step reactions), and physical properties.

Spectral Database System (SDBS)
SDBS is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory of the compounds. The six spectra are: an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.
PubChem Substance Database
The PubChem Compound/Substance Database contains validated chemical depiction information that is provided to describe substances in PubChem Substance.
To View Spectral Properties: Search for a substance and click on the record. There, click on Chemical and Physical Properties and scroll to Spectral Properties. Hovering over each line will show the citation where the information came from.
NIST Chemistry WebBook
The NIST Chemistry WebBook provides access to data compiled and distributed by NIST under the Standard Reference Data Program. IR spectra for over 16,000 compounds. Mass spectra for over 15,000 compounds. UV/Vis spectra for over 1600 compounds. Gas chromatography data for over 27,000 compounds. Electronic and vibrational spectra for over 5000 compounds ALSO: Thermochemical data for over 7000 organic and small inorganic compounds.
ChemExper
The ChemExper Chemical Directory contains over 200,000 different chemicals, 10,000 MSDS, and over 10,000 IR spectra.
NMRShiftDB
NMRShiftDB is a web database for organic structures and their nuclear magnetic resonance (NMR) spectra. It allows for spectrum prediction (currently only for carbon) as well as for searching spectra, structures, and other properties.
Sigma-Aldrich
To View Spectra: Find a substance using either the Data Specific Search or the Structure Search. Click on the substance number, then the Safety & Documentation tab; PDF spectra are linked on the left column, under the Certificate of Origin search.
Colby Organic Database
Indexes 2,483 compounds, searchable by physical data.

Finding Spectra in SciFinder

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.

Finding Spectra in Reaxys

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).

Finding Spectra in SDBS

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.