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Vol. 32 No. 6
November-October 2010

Internet Connection | Providing brief overviews of helpful chemistry resources on the Web.

UV/Vis+ Spectra Database

by Andreas Noelle, Gerd K. Hartmann, and F. Javier Martin-Torres

The online UV/Vis+ Spectra Data Base is a not-for-profit project established in August 2000 and operated in accordance with the “Open Access” definitions and regulations of the CSPR Assessment Panel on Scientific Data and Information.1 The free database currently contains about 5 700 spectra (from low to very high resolution, at different temperatures and pressures) and data sheets (metadata) for about 900 substances. In addition, more than 250 links are provided to free, online, original publications. Since the database is interdisciplinary in its coverage, it is an excellent tool for scientists who research in different fields such as physics and chemistry of planetary atmospheres, astrophysics, agriculture, analytical chemistry, environmental chemistry, medicine, and remote sensing.

Database Content
The online database comprises spectral data and information from the EUV-VUV-UV-VIS-NIR spectral region. The data-sheets contain meta data on publication, wavelength range, temperature, and pressure, as well as related photochemical information (quantum yields, photolysis studies). Additional spectra/data-sheets are continually added and new “Substance Groups” are added as new species are categorized. The database is subdivided into 27 substance groups. In addition, users can search within the CAS-list for spectral data and information.

All datasheets (metadata), as well as the spectral data (2 column tables), are in a plain ascii format, allowing for easy use without specific software. For some of the spectral data (e.g., for all dyes and several other substances), graphical representations (Fig. 1) are provided. Within several months, such graphs should be available for all of the spectral data in the database.

Database Quality Assurance
The database contains spectral data and photochemical information from published papers. To ensure the high quality of the fast-growing UV/Vis+ Spectra Data Base, an international Scientific Advisory Group was established in 2004. The Scientific Advisory Group members are also editors of the UV/Vis+ Spectra Data Base CD-ROM series.

Substance Groups
Alkali Compounds Aromatic Compounds Carbon Oxides
Dyes Halogenated Alkanes, Alkenes Halogenated Aromatics
Halogenated Carbonyl Compounds Halogenated Nitrogen Compounds Halogens/Halogen Oxides
Hydrocarbons Hydrogenhalides/Hypohalides Nitrogen Acids
Nitrogen/Nitrogen Oxides Noble Gases Organic Acids/Esters
Organic Carbonyl Compounds Organic Nitrogen Compounds Organic Peroxy Compounds
Other Oxygenated Organics Oxygen Hydrogen Compounds PAHs
PBDEs PCDDs Pesticides/Herbicides
Radicals Sulfur Compounds Other Species (not
yet categorized)

Database Access
The online UV/Vis+ Spectra Data Base is sudivided into a Literature Service and a Spectra Service. Via the Literature Service, all datasheets (metadata), as well as many quantum yields and photochemical information, are available free of charge to all users. In addition, the Literature Service provides access to other related data such as the AutoChem software package (D. Lary, NASA-GSFC), Daily Solar Irradiances (J. Lean, NRL), MAS remote sensing data (G.K. Hartmann, MPAe), and Solar Ultraviolet Measurements of Emitted Radiation data (W. Curdt, MPS). In addition, the Spectra Service provides full access to the digital spectra data. However, access to the Spectra Service requires users to pay a very small utilization fee, which goes toward maintaining the Spectra Service and allows the Literature Service to be free. This arrangement is in accordance with the Open Access definitions and regulations of ICSU/CODATA.1

Every one to two years, the group that publishes the online database publishes a “UV/Vis+ Spectra Data Base” CD-ROM. Most recently released in March 2010, the 7th edition2 is a “mirror” of the online version.

Outlook
The database is not static; additional spectra/datasheets and related photochemical information (quantum yields, photolysis studies) are continually added. Recently, a digitization project was begun to capture spectral data that was made available only as graphical representations within a publication (especially from older publications), with no tabulated data. The aim of this project is to obtain the spectral information in digital tabulated form.

Science-SoftCon would like to create a CODATA Task Group on UV/Vis+ as a successor to the CODATA Working Group UV/Vis+ (active from 2004–2008). This group would support the future development of the UV/Vis+ Spectra Data Base. If you are interested in joining this initiative or if you have any questions/suggestions please contact us <Helpdesk@science-softcon.de>.

The support of the scientific community is crucial for this data compilation project. So we would like to encourage all members of the chemistry community to support this database.

References

  1. CSPR Assessment Panel on Scientific Data and Information (International Council for Science, 2004, ICSU Report of the CSPR Assessment Panel on Data and Information. ISBN 0-930357-60-4).
  2. “UV/Vis+ Spectra Data Base,” 7th edition, 2010, A. Noelle, G.K. Hartmann, A. Fahr, F.J. Martin-Torres, D. Lary, S. Le Calvé, P. Limao-Vieira, J.J. Orlando, F. Salama, A.-C. Vandaele, R.P. Wayne, C.Y.R. Wu and J. Orphal; ISBN 978-3-00-030970-0.

www.uv-spectra.de


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