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SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are 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.
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
Nuclear magnetic resonance (NMR) spectroscopy uses the intrinsic magnetic moment that arises from the spin angular momentum of a spin-active nucleus. [1] If the element of interest has a nuclear spin that is not 0, [1] the nucleus may exist in different spin angular momentum states, where the energy of these states can be affected by an external magnetic field.
It is the sodium salt of trimethylsilylpropanesulfonic acid. A white, water-soluble solid, it is used as a chemical shift standard for proton NMR spectroscopy of aqueous solutions. [1] The chemical shift, specifically the signal for the trimethylsilyl group, is relatively insensitive to pH. [2]
The following chart shows the solubility of various ionic compounds in water at 1 atm pressure and room temperature (approx. 25 °C, 298.15 K). "Soluble" means the ionic compound doesn't precipitate, while "slightly soluble" and "insoluble" mean that a solid will precipitate; "slightly soluble" compounds like calcium sulfate may require heat to precipitate.
NMR database (NMR = nuclear magnetic resonance) may refer to: Nuclear magnetic resonance spectra database , a collection of NMR spectra for a large number of compounds Nuclear magnetic resonance database method , a strategy to identify the stereochemistry of certain chiral compounds
As mentioned, computer processing is required to turn the raw data (light intensity for each mirror position) into the desired result (light intensity for each wavelength). The processing required turns out to be a common algorithm called the Fourier transform (hence the name, "Fourier-transform spectroscopy"). The raw data is sometimes called ...
Simple molecules have simple spectra. The spectrum of ethyl chloride consists of a triplet at 1.5 ppm and a quartet at 3.5 ppm in a 3:2 ratio. The spectrum of benzene consists of a single peak at 7.2 ppm due to the diamagnetic ring current. Together with carbon-13 NMR, proton NMR is a powerful tool for molecular structure characterization.