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May 2001

From David Bradley Science Writer and
Advanced Chemistry Development

  Reactive Science News sciencebase science newsfeed

Chemical origami  US chemists have brought the Japanese art of origami into the lab to help them build minute 3D objects from silver that might lead to a new technique for making micromechanical devices.

Stimulating polymer  A stimuli-sensitive polymer with unique gelling properties has been developed by a team at the Department of Energy's Pacific Northwest National Laboratory, in Richland, WA.

Fruit fly to barfly Getting drunk is a problem. Some of us do it easily...others find quaffing even great flagons of ale hardly hit the spot. The answer to the problem is likely to be genetic, and research into the effects of alcohol on the brain could have serious implications for helping heavy drinkers and alcoholics.

Central information  The Unilever Centre for Molecular Informatics opened at the University of Cambridge in March. Reactive Reports' David Bradley was there to find out what it means for the scientists.
Star Picks
Reactive Reports Star Pick
Periodic Features

Mike S. Lee, Antony J. Williams and Vitaly Lashin: ASAP-MS - An Automated Software-Structure Analysis Program for Mass Spectrometry

The presentation provides an overview of a recent approach taken to address the following needs: a desktop MS processing, databasing, and visualization applications within a toolkit motif. Examples of a structure management system are discussed with regard to specific MS applications and relationships with other analytical instrumentation. Continue...

Antony Williams, Kirill Blinov and Eduard Martirosian, Mikhail Elyashberg: Automated Structure Elucidation Using a Combination of NMR, MS and IR Spectroscopy Data
  We report here two approaches to the automated elucidation of structures from spectroscopic data. The first approach uses a 1D C-13 NMR spectrum in conjunction with 1H NMR, MS and IR data when available. The second automated elucidation approach therefore uses crosspeak responses from multi-dimensional NMR experiments. Continue...

Antony Williams, Andrey Bogomolov and Yury Zhukov: Advances in Automated Structure Verification Using Infra-Red Spectroscopy
  Here we present our results in developing an integrated processing and databasing software suite for handling UV-Vis and IR data with molecular structure integration. Hypothetical chemical structures and their consistency with their associated infra-red spectra can be performed via an automated analysis of spectral features and functional group analysis. We believe this approach will be invaluable in the ongoing efforts to reduce sample analysis times. Continue...

Antony Williams, Vitaly Lashin, Ilya Troitskiy: Analysis of Combinatorial MS Data Using Automated Molecular Fragmentation Assignment
  We introduce here software which provides a means to analyze 96-well plate MS data acquired with fragmentation. The software utilizes rules-based fragmentation algorithms to generate the theoretical mass spectrum and a matching algorithm which compares the experimental and theoretical fragmentation spectra. Continue...

Snapshots of Celebrity Molecules
  If you are working on a fascinating formulation or a marvellous material, or perhaps you think your compound is simply cool, then tell us about it and visit our Gallery of Celebrity Molecules.

ACD/Labs Scholar of the Year 2000 Award
  We are pleased to announce Graduate Stream winners.
Reminder: Entries for the Undergraduate Stream of this contest are still being accepted.


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