CDS News - SpecInfo   [updated 17 Mar 2008]

SpecInfo - a multi-technique spectroscopic database system, covering NMR, MS and IR spectroscopy, designed to aid in spectral interpretation and structure elucidation problems. The associated database contains C-13 and hetero-atom NMR spectra, H NMR, mass spectra and IR spectra.

For current statistics on total data content go to the SpecInfo webpages

Link to SpecInfo webpages

Item added 17/03/08

A new hetero-atom NMR dataset has been added to SpecInfo. It contains some 46,000 new spectra (F, N, O, P and B NMR).

Item added 27/02/08

Three new NMR datasets have been added to SpecInfo, increasing the number of CNMR spectra available to over 359,000, and the number of HNMR spectra to 130,000.

A total of nearly 700,000 spectra of all types are now available.

Item added 26/10/05

A self-paced tutorial guide is now available from here.

Item added 15/07/05

A new proton NMR dataset, containing over 53,000 assigned spectra has been added. This more than doubles the number of fully assigned HNMR spectra available, and brings the total number of spectra of all types to over 420,000.

Item added 07/06/05

Two new hetero-atom NMR datasets have been added to SpecInfo.

PNMR contains 14,378 assigned 31-P NMR spectra and structures. FNMR contains 23,600 assigned 19-F NMR spectra and structures.

This data has all been abstracted from the scientific literature, and the spectrum notes contain the reference.

Both datasets increase the number of spectra available by an order of magnitude, and should significantly improve the quality of database based P and F NMR predictions.

The datasets are automatically accessed via SpecSurf, users do not need to make any changes in order to access the data.

Item added 27/10/03

Two new proton NMR datasets have been added to SpecInfo.

The datasets cover general organic compounds and contain a total of 38,340 fully assigned spectra. This brings the total number of proton NMR spectra available to over 61,000. However, the total number of fully assigned spectra has now been increased from just over 3,000 to 41,500. This massive increase should significantly improve the quality of database based proton NMR predictions.