SpecInfo
SpecInfo is a multi-technique spectroscopic database
system from Chemical Concepts, covering NMR, MS and IR spectroscopy.
It is designed to aid in spectral interpretation and structure
elucidation problems
The Knowledge Base
The associated knowledge base contains 13C and hetero-atom
NMR spectra, H NMR, mass spectra and IR spectra.
SpecInfo provides a data managements system designed to store, retrieve, and
manipulate NMR, IR, and mass spectra.
It comes with an associated high quality dataset comprising 359,000
13C NMR spectra, 130,000 proton NMR spectra, 90,000
heteroatom (15N, 17O, 19F,
11B and 31P) NMR spectra, 139,000 mass spectra
and 21,000 IR spectra.
Predictive Capabilities
The program was designed as a structure elucidation tool, using a
cycle of spectrum searching and spectrum prediction to home in on the
structure of the sample from which the trial spectrum was taken.
A novel feature of the program is the ability to predict an NMR
spectra for any trial structure using statistical information taken
from the spectra stored in the database.
This is of value to chemists who are, therfore, able to monitor their
success in synthesis by making comparisons between predicted and
measured NMR spectra.
Example Spectrum
A typical 13C NMR spectrum prediction is shown below. In
this case the predicted chemical shifts are all within 2 ppm of
published values.
You can access SpecSurf by first logging on then using the menu on the top pulldown menu on all CDS web pages.
Further Information
Current functionality lets you:
* Search database for compounds with spectra (NMR or IR) or fragments
of spectra matching the query spectrum.
* Search the database for compounds via (sub-)structure or
bibliographic information (such as name or CAS number).
* Draw a structure and predict a NMR spectrum for it.
There is an on-line
User Guide
to SpecSurf is available as well as a more detailed
manual.
We have also produced a number of online
Flash Movies
illustrating the use of the CDS SpecSurf implementation.
A self-paced tutorial
tutorial
for SpecSurf is also available.
Also see the SpecInfo
News File.