Research Guides: Chemistry Laboratory and Study Essentials: Spectral Data

References for Spectral Data

What is spectral data?

Spectra is the primary data obtained from doing spectroscopy, which is the study of the absorption, emission and scattering of electromagnetic radiation by electrons or molecules. Spectra are graphs that show the intensity of radiation or response to radiation of atoms or molecules at different wavelengths of electromagnetic radiation. There are many kinds of spectra such as from infrared spectroscopy, UV/Visible spectroscopy, nuclear magnetic resonance spectroscopy and more.

What is spectral data used for?

In an experiment, you might take a certain spectrum of a compound and you can compare it against the spectra in the literature to look for impurities or identify the compound.

Finding spectral data

Below are resources for finding spectral data. Pay close attention to if the spectra are predicted or found experimentally, and what conditions they were taken under. You will most likely want the experimental spectra that were obtained in the conditions closest to those that you used in your experiment.

SciFinder-n
Search using the "Substances" tab to find spectral data for a particular structure. Once you have located your structure of interest, scroll down, click on "Experimental Spectra" and a list of available spectra will open. Note that some are viewable within SciFinder-n, while others are within journal articles.
Reaxys
To find spectral data search for your desired compound, open the "Substance" results by clicking "View Results" and click the "Spectra" button that's next to your compound of interest. The spectra will be located within journal articles.

NIST Chemistry WebBook
Contains IR, Mass Specand UV/Vis for many organic compounds and some inorganic compounds from the U.S. National Institute of Standards and Technology (NIST). Searchable by chemical name, formula, CAS RN, IUPAC name and structure.
SpectraBase
Contains IR, NMR, Raman, UV/Vis and Mass Spec spectra for a wide variety of compounds complied by BioRad-Satler and owned by Wiley. Searchable by chemical name, CAS RN and InChi Key. Limit of 10 free searches per month.
Spectral Data for Organic Compounds - SDBS
Contains IR, 1H-NMR, 13C-NMR, Mass Spec and ESP spectra for organic compounds from the National Institute of Materials and Chemical Research, Japan. Searchable by a variety of parameters such as chemical name, CAS RN, formula, NMR shifts and molecular weight.

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References for Spectral Data

What is spectral data?

What is spectral data used for?

Finding spectral data

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