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