A The database includes 14700 1H NMR spectra and 13000 13C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data is stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing. Aces to the database if available free of charge for noncommercial use. Users are request not to download more than 50 spectra and/or compound information in one day. Between 1997 and February of 2008 the database has been accessed more than 200 million times. T.Saito, K.Hayamizu, M.Yanagisawa and O.Yamamoto are attributed reproducibility for the NMR data.
Infrared spectroscopy (IR spectroscopy) is the subset of spectroscopy that deals with the infrared region of the electromagnetic spectrum. It covers a range of techniques, the most common being a form of absorption spectroscopy. As with all spectroscopic techniques, it can be used to identify compounds or investigate sample composition. Infrared spectroscopy correlation tables are tabulated in the literature.
Background and Theory
The infrared portion of the electromagnetic spectrum is divided into three regions; the near-, mid- and far- infrared, named for their relation to the visible spectrum. The far-infrared, approximately 400-10 cm-1 (1000–30 μm), lying adjacent to the microwave region, has low energy and may be used for rotational spectroscopy. The mid-infrared, approximately 4000-400 cm-1 (30–2.5 μm) may be used to study the fundamental vibrations and associated rotational-vibrational structure. The higher energy near-IR, approximately 14000-4000 cm-1 (2.5–0.8 μm) can excite overtone or harmonic vibrations. The names and classifications of these subregions are merely conventions. They are neither strict divisions nor based on exact molecular or electromagnetic properties.
Infrared spectroscopy exploits the fact that molecules have specific frequencies at which they rotate or vibrate corresponding to discrete energy levels (vibrational modes). These resonant frequencies are determined by the shape of the molecular potential energy surfaces, the masses of the atoms and, by the associated vibronic coupling. In order for a vibrational mode in a molecule to be IR active, it must be associated with changes in the permanent dipole. In particular, in the Born-Oppenheimer and harmonic approximations, i.e. when the molecular Hamiltonian corresponding to the electronic ground state can be approximated by a harmonic oscillator in the neighborhood of the equilibrium molecular geometry, the resonant frequencies are determined by the normal modes corresponding to the molecular electronic ground state potential energy surface. Nevertheless, the resonant frequencies can be in a first approach related to the strength of the bond, and the mass of the atoms at either end of it. Thus, the frequency of the vibrations can be associated with a particular bond type.
Simple diatomic molecules have only one bond, which may stretch. More complex molecules have many bonds, and vibrations can be conjugated, leading to infrared absorptions at characteristic frequencies that may be related to chemical groups. For example, the atoms in a CH2 group, commonly found in organic compounds can vibrate in six different ways: symmetrical and antisymmetrical stretching, scissoring, rocking, wagging and twisting: