NIST and other spectral databases

John C. Huffman

IUMSC

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

WebBook

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

electron impact mass spectra and associated information

for 107,886 compounds

93 Average Peaks/Spectrum

NIST Mass Spectral Database

User Manual (including data formats) are available at http://www.nist.gov/srd/webguide/nist01/nist1ug.htm

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

Bio-Rad/SadtlerFDM FT-IR DatabasesACD/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

SDBS

Compound Dictionary:MS: ca 20,500 spectra updated 1H NMR: ca 13,700 spectra updated13C NMR: ca 11,800 spectra updatedIR: ca 47,300 spectra Raman: ca 3,500 spectra ESR: ca 2,000 spectra

Summary of Computer Databases

http://www.lohninger.com/spectroscopy/dbsurvey.html

NIST crystallographic databases

Journal of Research of the National Institute of Standards and Technology Volume 101 Number 3 May-June 1996

http://nvl.nist.gov/pub/nistpubs/jres/101/3/cnt101-3.htm

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

CrystMet

Crystallographic Databases

Powder Diffraction Spectra

JCPDS Powder Diffraction File

Databases

Conclusion: While there are numerous databases available, there is a large variance in content and quality, and the field is ripe for development.