SPECTROSCOPY
Spectroscopy databases can aid the chemist in spectral interpretation and structure elucidation.
Searches can be conducted by inputting then matching a query spectrum (or fragment), a (sub-) structure or bibliographic information such as name, formula or CAS number. The ability to predict an NMR spectra for any trial structure using statistical information taken from the spectra stored in a database can be very useful in identifying a molecule.
CDS provide:-
- SpecInfo - a multi-technique spectroscopic database system, covering NMR, MS and IR spectroscopy.
- ACD/Labs - access to spectroscopy information, compound name generation and property prediction programs.
Access to the data is via:-