Spectral Database for Organic Compounds

Laser Raman spectra The database contains ca 3,500 Raman spectra. The spectra were recorded in the region of 4,000 – 0 cm−1 with an excitation wavelength of 4,800 nm and a slit width of 100 – 200 micrometers. This collection is not being updated. Each spectrum is accompanied by a list of peaks with their respective intensities and chemical shifts reported in ppm and in Hz. Most spectra show the peak assignment. This collection contains ca 15,900 spectra and is being updated. 13C NMR spectra The 13C NMR spectra were recorded at several spectrometers with resonance frequencies ranging from 15 MHz to 100 MHz and a resolution ranging from 0.025 to 0.045 ppm. Spectra were acquired using a pulse flip angle of 22.5 – 45 degrees and a pulse repetition time of 4 – 7 seconds. Samples were prepared by dissolution in CDCl3, D2O, or DMSO-d6. Each spectrum is accompanied by a list of the observed peaks with their respective chemical shifts in ppm and their intensities. Most spectra show the peak assignment. This collection contains ca 14,200 spectra and is being updated. Electron paramagnetic resonance (EPR) spectra This collection contains ca 2,000 spectra. The measuring conditions and sample preparation is described for each particular spectrum. This collection stopped being updated in 1987. ==Searching the database==

Direct searches The database can be searched by entering one or more of the following parameters: chemical name (is possible to request partial or full matching), molecular formula, number of different types of atoms present in the molecule (as a single value or as a range of values), molecular weight (as a single value or as a range of values), CAS Registry Number or SDBS number. In all cases “%” or “*” can be used as wildcards. The result of the search includes all the available spectra for the search parameters entered. Results can be sorted by molecular weight, number of carbons or SDBS number in ascending or descending order. Reverse searches 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. ==References==