Mystery compounds characterised with ACD software
The Council for Scientific and Industrial Research (CSIR) has acquired structure elucidation software that will allow streamlining of a critical task in chemical and biological discovery, plant biotechnologies and more.
The CSIR in South Africa carries out research into drug and therapeutic discovery, the development of green technologies, and plant biotechnology using structure elucidation as an integral tool in characterising compounds derived from indigenous resources or green processes.
The elucidation of a chemical structure generally entails the use of several analytical techniques, such as NMR, MS, UV-Vis, and chromatography, combining multiple data formats to piece together the puzzle of a chemical’s structure.
It is a difficult and time-consuming process that researchers at the CSIR found used a larger proportion of their time than they wanted. They sought a way to increase the efficiency of the structure elucidation process to allow them more time to focus on other aspects of their work.
In an attempt to solve the problem, the CSIR purchased ACD/Structure Elucidator from Advanced Chemistry Development, (ACD/Labs).
ACD/Structure Elucidator provides spectroscopists with the ability to combine and manage NMR and other analytical data types (MS, Chromatography, UV-IR, etc.) from various sources into one software package. Structure Elucidator contains sophisticated algorithms that can complement a spectroscopist’s workflow and greatly accelerate the structure elucidation process by automating many of the routine processing, analysis, and interpretation steps.
A fringe benefit of this software is that it provides a means of organising and storing chemical data and knowledge in a central, searchable database.
‘We needed to streamline the structure elucidation process and make it as efficient as possible. Structure Elucidator is compatible with most of our instrument and software platforms, and fits well with the planned expansion of our NMR facility,’ said Dr Paul Steenkamp, research leader of the analytical science group at CSIR Biosciences.
He added: ‘As an added benefit, we will be able to combine our NMR data with all the other analytical data and be able to process, predict and create our own database. The ability to create a comprehensive database with [Structure Elucidator] opens up the opportunity for us to build our own library using our own experimental data - a valuable tool in compound identification.’