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

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 cm–1, and NIST spectra from cm–1.

Other IR Databases Bio-Rad/Sadtler FDM 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

SDBS Compound Dictionary: MS:ca 20,500 spectra updated 1H NMR:ca 13,700 spectra updated 13C NMR:ca 11,800 spectra updated IR: ca 47,300 spectra Raman: ca 3,500 spectra ESR: 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

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.