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ACD/Labs takes the stress out of NMR spectral analysis

By Staff Reporter , 10-Dec-2007

ACD/Labs has unveiled a new programme designed to help synthetic chemists reduce the amount of time required to spend on NMR (nuclear magnetic resonance) data analysis.

The new ACD/1D NMR Assistant provides chemists with quick and easy spectrum display and processing options, to make NMR data analysis "the way it should be: easy, fast and helpful."


While synthetic chemists spend the majority of their time in the laboratory synthesising and purifying compounds, NMR experiments are routinely run to enable them to track the progress of a reaction and whether it is producing the desired products.


These experiments are often run in open-access environments, with much of the data analysis conducted on printed spectra or using expert software.


According to ACD/Labs many chemists still using paper printouts to identify the structure of a molecule may ask "Why use NMR software at all?"


The answer, according to the company, is simple with ACD/ID NMR Assistant having been built specifically with the chemist's needs in mind.


It helps to assign NMR data and automatically evaluates whether a proposed chemical structure is consistent with a 1H NMR spectrum.


If the proposed structure doesn't match then it will highlight those areas of the spectra and molecule that do not match up, focussing the chemist's attention on the problem areas.


ACD/Labs spent several years speaking to chemists and spectroscopists to get a better idea of their needs and wants during the development of this latest software package.


"We spent the last several years speaking with chemists and spectroscopists who support chemists. In this time, we learned a great deal about their needs and desires with regards to NMR software," said Brent Lefebvre, NMR Product Manager, ACD/Labs.


"Following the first stage of development, we pre-released the software to groups of synthetic chemists in five different pharmaceutical organizations to garner impressions, suggestions, and feedback. We now have a software package for chemists that was built by chemists."


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