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Chemists see the light with NMR software

ASDI has implemented a suite of NMR software tools from ACD/Labs for its Synthetic Chemistry Team. 

The new software is expected to dramatically increase the efficiency and cost-effectiveness of the company, which provides materials management services for the pharmaceutical and biotechnology industries.

ASDI already uses a high-throughput structure verification routine in its analytical laboratory, analysing more than 1,000 samples by NMR each week. 

The scheme uses Advanced Chemistry Development's (ACD/Labs) ACD/1D NMR Manager and ACD/HNMR Predictor to automatically evaluate the structure-to-spectrum match of 60 to 80 per cent of those samples, making the high-volume analysis and interpretation possible. 

The Synthetic Chemistry Team at ASDI determined that a similar tool would be useful in helping that group maximise its efficiency. However their needs were different than that of a high-throughput environment, and some of the software’s expert functionality was not needed. A better fit was found in ACD/1D NMR Assistant. 

ACD/1D NMR Assistant was developed as a tool especially for chemists, and is tailored more closely to their workflow. It allows chemists to leave the instrument room and perform quick processing and reporting of NMR data from anywhere. The software can also help evaluate the match between spectrum and structure, highlighting inconsistencies and focusing the chemist’s attention on the problematic areas.

‘As part of ASDI’s Pharmaceutical Research Services Division, the Analytical Services department has been specifically designed to support manifold disciplines within the scientific community with its main focus on enabling drug discovery’ said Dr Anthony Macherone, associate research fellow at ASDI. ‘In support of these efforts we have implemented ACD/1D NMR Assistant software at the desktops of each chemist within the core synthetic team. In my opinion ACD/1D NMR Assistant will fit the synthetic team’s paradigm and improve their overall efficiency by providing a streamlined tool to process and verify their data, maintain their notebooks and generate reports in a unified template.’


ACD/1D NMR Assistant provides chemists with a reliable, easy-to-use software solution for quick viewing, processing, and reporting of spectra. Multiplet reports formatted for patents and publications can be produced with the click of a button. 

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