NIST and other spectral databases

NIST and other spectral databases
John C. Huffman
Limitations of Spectral Databases
Simple spectra require simple systems
Sample purity is critical for all techniques
Heavy dependence on techniques
Usage of Spectral Databases
Routine analysis
Quality control
Often an add-on to commercial instruments
NIST database initiative
Spectral Databases (NIST WebBook)
Protein Database
Crystal Data Files
Mass spectra for over 12,000 compounds.
IR spectra for over 8700 compounds.
UV/Vis spectra for over 400 compounds.
Electronic and vibrational spectra for over 4000 compounds.
Constants of diatomic molecules (spectroscopic data) for over
600 compounds.
NIST Mass Spectral Database
Chemical Concepts - including Prof. Henneberg's industrial
chemicals collection
Georgia and Virginia Crime Laboratories
TNO Flavors and Fragrances
AAFS Toxicology Section, Drug Library
Association of Official Racing Chemists
St. Louis University Urinary Acids
VERIFIN & CBDCOM Chemical Weapons
NIST Mass Spectral Database
impact mass spectra and associated information
for 107,886 compounds
93 Average
NIST Mass Spectral Database
Manual (including data formats) are available at
NIST IR Spectral Database
NIST/EPA Gas-Phase Infrared Database
5228 spectra
NIST IR Spectral Database
Baseline corrected using a single algorithm for all spectra
and all have been converted to exact 8.0 cm–1 resolution.
This was done to ensure homogeneity of the data. Certain
uncorrectable baseline problems have been "zeroed out".
EPA spectra are given in the range 450 - 3966 cm–1, and
NIST spectra from 550 - 3846 cm–1.
Other IR Databases
FT-IR Databases
ACD/NIST IR Database
BioRad Sadtler IR Database
Hit Quality Index (HQI). This HQI is an attempt to rank the
spectra in a database according to the algorithm’s determination
of how well a database spectrum matches the unknown
spectrum. Every entry in the database matches to some degree,
whether it is a good or bad match. So, obviously, just because
something has a HQI does not make it a good match. “Always
keep in mind that the algorithm is attempting to do some kind of
pattern matching and knows less than my eight year old about
spectroscopy or the history of the unknown sample.”
Aldrich/ACD Library of FT NMR
Contains 13C and 1H FT NMR spectra for over
11,000 chemical compounds
Integrated Spectral Data Base
System for Organic Compounds
National Institute of Advanced Industrial Science
and Technology
Tsukuba, Ibaraki, Japan
Compound Dictionary:
ca 20,500 spectra updated
1H NMR:
ca 13,700 spectra updated
13C NMR:
ca 11,800 spectra updated
ca 47,300 spectra
ca 3,500 spectra
ca 2,000 spectra
Summary of Computer Databases
NIST crystallographic databases
Journal of Research of the National
Institute of Standards and Technology
Volume 101 Number 3 May-June 1996
NIST Crystal Data
237,671 inorganic and organic crystalline materials
data include the standard cell parameters, cell volume,
space group number and symbol, calculated density,
chemical formula, chemical name, and classification by
chemical type
Crystallographic Databases
Cambridge Structural Database
Inorganic Crystal Structural Database
Protein Database
Crystallographic Databases
Powder Diffraction Spectra
Powder Diffraction File
Conclusion: While there are numerous databases
available, there is a large variance in content and
quality, and the field is ripe for development.