H. Lohninger
Spectral Data Bases and Interpretation Systems

Online Information on Spectroscopic Databases

The following collection of spectroscopic databases, covering MS, IR, FTIR, NMR, and UV/VIS spectroscopy, contains only a computer readable spectral data. Any printed material is not considered. There is an extensive overview on spectroscopic databases available in the literature[1], which contains many citations of published articles on spectroscopic databases. The following list therefore concentrates on material which is available in computer readable form and for which at least a website exists giving more detail. In addition, only the largest databases (with more than 1000 spectra) are included in this survey. A detailed alphabetical list of databases including also the smaller ones is available elsewhere.

Infrared and Raman Spectroscopy

Database No. of Spectra Remarks
Aldrich FT-IR Condensed Phase Library 18500 FT-IR spectra  
Aldrich FT-IR Vapor Phase Library 5000  
Aldrich FT-Raman Condensed Phase Library 14000  
EPA FT-IR Vapor Phase Library 3300  
FiveAsh FTIR Spectra of Drugs / Canadian Forensic FTIR Spectra 3750  
FiveAsh VP FTIR Spectra of Organic Compounds 5220  
NIST WebBook 5000  
Sadtler Condensed Phase IR Standards Database 75620   
Sadtler Vapor Phase IR Standards 9200 This database is a collection of 9,200 vapor phase spectra of pure compounds.
SDBS ca 47000 IR spectra 
ca  3500 Raman spectra
SpecInfo 24000 IR spectra, 4000 NIR spectra  

Mass Spectrometry

Database No.of spectra Remarks
AAFS MSDC Database 1 600  
MassLib > 300 000 a wide variety of spectra available
NIST WebBook > 10 000  
NIST/EPA/NIH Mass Spectral Library 130 000  
SDBS 19 000  
SpecInfo 360 000  
Wiley AccessPak 275 000  

Nuclear Magnetic Resonance

Database No. of Spectra Remarks
ACD Databases 13C 58000 spectra 
1H 50000 spectra 
19F 15000 spectra 
31P 9000 spectra
BMRB Biological NMR Data 90000 chem. shifts  
CSEARCH 13C 80000 spectra 
31P 6000 spectra 
15N 5000 spectra 
19F 5000 spectra 
11B 9000 spectra 
O17 5000 spectra
can be searched online using CSEARCH
SDBS 13C NMR (ca 10,200 spectra)
1H NMR (ca 11,500 spectra) 
SpecInfo 13C-NMR (200000 spectra)
1H-NMR (4000 spectra)
15N (1000 spectra)
17O (800 spectra)
19F (23500 spectra)
31P (16000 spectra)

UV/VIS Spectroscopy

There are only very view UV/VIS spectra available in computer readable form. Most of the data is available as printed material. This lack of digitized spectra is certainly due to the following reasons:

  • UV/VIS spectra have only a low information content in comparison to other techniques.
  • There is only a narrow class of compounds which show characteristic spectra.
  • UV/VIS spectra heavily depend on the solvents.
In summary there are only very few, and small UV/VIS databases. UV/VIS spectra may be meaningful only in the context of a lab working on some narrow class of compounds, using always the same solvents. Under these conditions, laboratory workers often compile there special, almost private database, which is of not much use for external researchers.

[1]    A.N. Davies, P.S. McIntyre:
"Spectroscopic Databases"
in W.O. George, D. Steele (eds.) "Computing Applications in Molecular Spectroscopy", 1995, pp 41-59