The links below will take you to sites where you can search for the structures and spectra of organic molecules. Please note that these sites contain information on how to acknowledge or cite their data when it is used in a presentation, publication, or report. If you use a spectrum from one of these databases to compare with your experimental spectrum, do not choose one that was determined in the gas phase (unless your spectrum was also determined in the gas phase). |
| NIST WebBook | National Institute
of Standards and Technology This site contains IR (gas phase mostly), Mass Spectra and a few UV-visible spectra. Structures can be saved as small gif images. The database is searchable by name, full or partial molecular formula, and molecular weight. |
| Spectral Data Base System (SDBS) | Sponsored by the Agency
of Industrial Science and Technology, Japan Here you can find IR, MS, C13- and H1-NMR. It is searchable by name, full or partial molecular formula, and molecular weight. Structures can be saved as gif files. |
| NMRShiftDB | No need to registrer to search for and predict NMR (mostly C13). Click the "Search" tab; enter a molecule name or formula (case sensitive) in "Search by Molecule" box; choose the appropriate format (name/formula) in the drop-down menu; then click "Search". By right-clicking, you can save the spectrum as a graphic (jpeg, bmp) or a pdf file or print it. |
| ChemSpider | Java must be installed on your computer. Enter a molecule name in the Simple Search box; click "Search"; scroll down the page until you see the line "Spectra" and click the arrow to expand the list (not all molecules have spectra). Scroll to see the various user-contributed spectra (UV-vis, IR, NMR, MS); click on the spectrum icon to open the spectrum in Java. [The "Download" button is useful only if you have a JCamp spectra viewer application.] To integrate the H1-NMR spectrum, right-click on the spectrum, choose "View" and check "Integrate". A simple way to copy a spectrum: Right-click on the spectrum and select "View" and check "Window". The spectrum will open in a new window. Press Alt PrintScreen to copy the contents of the open browser window. Paste into Word or a graphics program, if you want to crop the graphic (which will include all of the window). [The site blog illustrates a "Print" button on the spectrum, but it does not show with the spectra.] If you click the line "Associated Data Sources...." and then the "Spectral Data" tab, there might be a link to NMRShiftDB (see table row above). |
| Sigma-Aldrich | Enter the molecule name in the search box at the upper right. The resulting hit list might contain many examples of the molecule (different purities, isotopic composition, etc.) and its derivatives. In the middle column, click on the linked number for your choice. On the resulting page, look in the first column under "Useful Links & Tools". If there are spectra for your compound, you will see hyperlinks (FT-IR, FT-NMR with C13 on top and H1 on bottom; don't choose FT-IR Raman). |