Spectral Database System SDBS

The National Chemical Laboratory for Industry (NCLl), Japan, has developed an integrated Spectral Database System (SDBS) which is available to users in Japan. AU spectra were deterrnined at NCLl under controUed conditions and are available on a PC/CD-ROM or magnetic tape. The system has both H-nmr (6000 compounds) and C-nmr spectra (5700 compounds), along with searching software. NCLl has also developed an integrated C— H-nmr system that can be used for two-dimensional data elucidation (70,71). 

The assignment of the monomer solution spectrum was performed by using an NMR spectral database system (SDBS-NMR)54. The signals of the six acetylene carbons from 60.34 to 81.91 ppm in the solution spectrum indicated the monomer structure of a dodec-ahexyne derivative substituted symmetrically by alkyl groups. Since the spectral patterns in Figure 36A are almost the same as those of the monomer, only a small extent of polymerization had occurred during the 30 min after recrystallization. The signal at about... 

Figure 5.9. Spectral search at Spectral Database Systems (SDBS). The infrared (IR), nuclear magnetic resonance H-NMR and 13C-NMR), electron spin resonance (ESR), and mass (MS) spectra of organic compounds and common biochemical compounds can be viewed/retrieved from SDBS.

LIPID Membrane lipid structures Merck manual Monosaccharide database Mptopo Membrane protein topology PDB 3D structures of biomacromolecules RNA modification database RNA Structure database Spectral Database Systems (SDBS)... 

The assignment of the monomer solution spectrum was performed by using an NMR spectral database system (SDBS-NMR). The signals of the six acetylene carbons from... 

Spectroscopic methods are facile, convenient and noninvasive techniques for the identification of chemical compounds. The techniques generally require a small quantity of samples and are particularly suitable for the identification of biomolecules. For this purpose, it is required that the spectra of the biomolecules or related structures of the interested compounds are known. Spectral Database System (SDBS) maintained spectra of many organic compounds, including some biochemical compounds that can be searched and retrieved at http //www.aist.go.jp/RIODB/SDBS/menu-e.html as illustrated in Figure 2.1. 

In addition to the intensity, other properties such as polarization are concerned in optical rotatory dispersion and circular dichroism. The various processes give rise to different spectroscopic methods, as summarized in the Table 7.1. Various spectra (UV, IR, NMR and MS) of simple biomolecules can be accessed from Spectral Database Systems (SDBS) of the National Institute of Material and Chemical Research, Japan at http //www.sist.go.jp/RIODB/SDBS/menu-e.html. 

This excellent free website presents an integrated Integrated Spectral DataBase System (SDBS) for Organic Compounds, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8565, Japan. This database includes infrared, mass spectra, and NMR data (proton and carbon-13) for a large number of compotmds. 

Figure 5.10. Sample spectra retrieval from SDBS. (a) 13C-NMR spectrum in DMSO-d6. (b) -NMR (400 MHz) spectrum in DMSO-d6. (c) Mass spectrum, (d) Infrared spectrum in KBr. Sample spectra (including spectral analysis) of uracil are retrieved from Spectral Database Systems. The structure of uracil (molecular weight = 112) is represented with the number corresponding to the position of carbons and the alphabet denoting the position of protons to facilitate NMR assignments ...

Peter Lundberg, University of Umea, Sweden, has compiled a very complete list of educational NMR software. It is available from a number of sites, including http //atlas.chemistry.uakron.edu 8080/cdept.docs/ MAGNET/sware.html and the Bruker Web sites. http //www.aist.go.jp/RIODB/SDBS/menu-e.html Integrated Spectral DataBase System for Organic Compounds, National Institute of Materials and Chemical Research, Tsukuba, Ibaraki 305-8565, Japan. This database includes infrared, mass spectra, and NMR data (proton and carbon-13) for a number of compounds. http //www. chem. ucla. edu/ webnmr/... 

National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki, Japan, publishes a free spectral database system for organic compounds. The spectra include IR, Raman, NMR, and MS for most compounds. The database may be accessed at www.aist.go.jp/RIODB/SDBS. 

Spectral Database for Organic Compounds (SDBS) is an integrated spectral database system for organic compounds, which includes six different types of spectra, an electron-impact mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a H NMR spectrum, a NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum [72], SDBS is maintained by the National Metrology Institute of Japan (NMU) under the National Instimte of Advanced Industrial Science and technology (AIST). Currently, EI-MS spectrum, H NMR spectrum, C NMR spectrum, FT-IR spectrum, and the compound dictionary are... 

Bio-Rad Laboratories, Informatics Division, Philadelphia, PA (www.bio-rad.com), publishes the Sadtler IR and Raman spectra collections of over 240,000 spectra. They are available in electronic format and in a variety of specialized subsets, including ATR-IR, with collections of controlled and prescription drugs, nutraceuticals, forensics, polymers, and more. Sigma-Aldrich Chemical Company (www.sigma-aldrich.com) publishes over 18,000 FTIR spectra. National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki, Japan, publishes a free spectral database system of organic compounds. The spectra include IR, Raman, NMR, and MS for most compounds. The database may be found at www.aist.go.jp/RIODB/SDBS. 

SDBS - Spectral database system (http //sdbs.db.aist.go.jp/sdbs/cgi-bin/cre index.cgi)... 

From SDBS Integrated Spectral Database System... 

Miscellaneous. NIST has a reference database of criticaUy evaluated x-ray photoelectron and Auger spectral data, which is designed to mn on PCs. It is searchable by spectral lines as weU as by element, line energy, and chemical data (82). The Nuclear Quadrapole Resonance Spectra Database at Osaka University of over 10,000 records is avaUable in an MS-DOS version (83). The NCLl system, SDBS, has esr and Raman spectra, along with nmr, ir, and ms data, as described. 

A computer file of about 19,000 peak wavenumbers and intensities, along with search software, is distributed by the Infrared Data Committee of Japan (IRDC). Donated spectra, which are evaluated by the Coblentz Society in coUaboration with the Joint Committee on Atomic and Molecular Physical Data (JCAMP), are digitized and made avaUable (64). Almost 25,000 ir spectra are avaUable on the SDBS system developed by the NCLl as described. A project was initiated at the University of California, Riverside, in 1986 for the constmction of a database of digitized ftir spectra. The team involved also developed algorithms for spectra evaluation (75). Other sources of spectral Hbraries include Sprouse Scientific, Aston Scientific, and the American Society for Testing and Materials (ASTM). 

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