Chemistry & Biochemistry: Spectra

Key Databases for Locating Spectra

These are the best starting places to locate spectra for your compound. You will find more spectroscopy resources on our Spectra guide.

SciFinder (IR, Mass, NMR, Raman, UV/Vis)
1.4 million experimental (mostly Mass, IR, 13C-NMR, H-NMR) spectra for 983K compounds, and 109 million predicted H-NMR and 13C-NMR spectra. First-time users will need to register for a SciFinder account.
- Search by substance to bring up the (CAS Registry) record, look for the Experimental Spectra list. A "See Spectrum" link means the spectrum is available. Otherwise you will be directed to an article where you'll find the spectrum and/or numeric data.
Reaxys (IR, Mass, NMR, Raman, UV/Vis, Fluorescence)
Literature references for spectra for many of the 32 million substances indexed.
- From the substance record, select Spectra for NMR, IR, Mass, UV/VIS, Raman, Fluorescence and more.
- There are no actual spectra, but you will get references to journal articles where you will find the spectrum and/or numeric information (peaks, shifts, etc).
Properties of Organic Compounds (IR, Mass, NMR, Raman, UV/Vis)
Property data and numerical NMR, MS, UV and IR peaks for 29,000 organic compounds, with references to the handbooks where the spectra can be located.
- No actual spectra are present, but you can get NMR chemical shifts, mass spectral peaks and intensities, and peak values for IR, Raman, and UV/Vis.
SpectraBase (IR, Mass, NMR, Raman, UV/Vis)
Free database of hundreds of thousands of spectra, including NMR, IR (including ATR-IR), Raman, UV-Vis, and Mass. Search by chemical name, CAS-RN, or InChiKey. You can upload and overlay your own spectrum for comparison.
- Free, but registration is required. Some ads as well.
PubChem (NIH)
Database of information on biological activity of small molecules. Included in the substance record: data on toxicity, safety and handling, exposure standards, and exposure potential. Data is pulled from the literature (PubMed) and databases like the Hazardous Substances Data Bank.
SDBS - Spectral Database for Organic Compounds (IR, Mass, NMR, Raman)
Spectra for 34,600 organic compounds, mostly FT-IR (54K), MS (25K), 13C-NMR (14K), and H-NMR (16K), and Raman (3.5K). Good for an initial quick search.
NIST Chemistry Webbook (IR, Mass, UV/Vis)
16K gas phase IR spectra, 15K mass spectra, and 1.6 UV/Vis spectra.
NMRShiftDB (NMR)
Free database of NMR spectra, structures and properties of organic compounds. Also allows for spectrum prediction and submission of NMR shift datasets for peer review.
RRUFF (Raman)
Free database of raman spectra for 6,000 characterized minerals.