Spectral Database for Organic Compounds

AIST, Spectral Database for Organic Compounds (SDBS), National Institute of Advanced Industrial Science and Technology (AIST), Japan, (a) SDBS No. 2051, (b) SDBS No. 2054. (http //www.aist.go.jp/RIODB/SDBS/cgi-bin/display frame disp.cgi sdbsno=2051). 

Spectral Database for Organic Compounds, SDBS, National Institute of Advanced Industrial Science and Technology (AIST), Japan,... 

Examples of some of the oldest analytical databases are given in Table 7.1. At present, databases that comprise several spectromet-ric methods, such as SDBS (Spectral database for organic compounds, AIST), exist and in SciFinder (CAS), several databases are combined to reveal more than 42 mUhon of spectra. Apart from representation of the analytical measurements in the computer, the coding of chemical structures is an important aspect of constructing analytical databases. 

Spectral database for organic compounds Al ST. http //riodb01.ibase.aist.go.jp/sdbs/ cgi-bin/cre index.cgi lang=eng... 

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... 

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. 

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. 

In order to enable holistic metabolic assessment of living organisms, one requires methods that can acquire metabolic profiles in a rapid, reproducible and comprehensive manner, without bias towards compound classes. NMR meets these requirements effectively, and can assess metabolites down to the tens of pM level . This may seem high when compared to more targeted methods such as LC(MS) and GC(MS), but NMR has the imique advantage that hundreds of metabolites can be assessed in a reproducible and quantitative manner in a single shot. Metabolite identification is a notorious bottleneck in metabonomics. In anticipation of this challenge, we built a pH dependent AMIX H NMR spectral database for gut polyphenols fermentation products for which literature provided clues on their abundance in faeces and urine. 

To many, mass spectrometry is synonymous with El mass spectrometry. This view is understandable for two reasons. First, historically, El was universally available before other ionization methods were developed. Much of the early work was El mass spectrometry. Second, the major libraries and databases of mass spectral data, which are relied upon so heavily and cited so often, are of El mass spectra. Some of the readily accesible databases contain El mass spectra of over 390,000 compounds and they are easily searched by efficient computer algorithms. The uniqueness of the El mass spectrum for a given organic compound, even for stereoisomers, is an almost certainty. This uniqueness, coupled with the great sensitivity of the method, is... 

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