ILab Spectroscopy and Property Prediction

ACD/LABS ONLINE TRIAL ON THE CHEMICAL DATABASE SERVICE

The Chemical Database Service is currently running an evaluation trial for the I-Labs system.

ACD/Labs Online (I-Lab) is an Internet-based service that allows you to get
instant access to spectroscopy information, compound name generation and property prediction programs.

All registered CDS users are eligible to access the system. The trial
service is mounted on a server operated by the CDS. The system will be
available until at least the end of August. It is likely that we will be
able to extend the trial beyond that point - possibly into October.

We arranged to set up the I-Lab trial with the hope that it might become
part of an enhanced service in the future, and we will be gauging its
probable value to the community.

Details of the system are available from the link http://cds.dl.ac.uk/cds/datasets/spec/ilab/ilab.html

There is a Client/Server and a web version, and details of both are given
via the above link. The client software is PC specific, but can be downloaded free from the ACD/Labs site (it may be made available from the CDS site at some point in the future). The web version can be accessed directly at

http://cds.dl.ac.uk/ilab

The web version is in theory platform independent, but we have had reports
of problems with certain browsers. Please send us feedback andwe will pass
them on to ACD/Labs. Firefox appears to work well on all platforms and
Internet Explorer works for Windows. We have also had reports of instances
of network problems which we believe may to be related to departmental
firewalls (we have had no reports of access problems for home computers).
If you suspect similar problems please get back to us (cdsbb@dl.ac.uk).

Feedback so far indicates that spectral predictions are MUCH more accurate
than ChemDraw or SpecInfo as they have realistic coupling. Also there is
the ability to predict spectra including coupling of diastereotopic protons (this option appears not to be available for other packages). The
ChemSketch approach takes more work to set up but is considered to be
superior.

We encourage users to make full use of the system during the trial period.
Try some of your own structures and compare the measured and predicted
spectra.