ACD/Labs has long been committed to helping academia provide future scientists with access to the most current industry-standard software tools
Advanced Chemistry Development, (ACD/Labs) announces a substantial donation of software to the Environmental Nuclear Magnetic Resonance Centre at the University of Toronto at Scarborough, to facilitate Andre Simpson in his research on the structural categories of carbon in the environment.
This donation includes SpecManager SQL, NMR Predictor Suite, Structure Elucidator, LC Simulator, Name to Structure, ChemFolder, and MS Fragmenter.
This contribution by ACD/Labs corresponds with its increasing commitment to promote learning and research initiatives throughout academia, it says.
ACD/Labs has long been committed to helping academia provide future scientists with access to the most current industry-standard software tools, through unique academic software offerings and ongoing research partnerships.
Brent Lefebvre, NMR product manager for ACD/Labs, states: "This is a very exciting opportunity for ACD/Labs.
"Not only are we able to support cutting edge research of the purest form, but the University of Toronto is emerging as a close partner.
"This donation certifies that our commitment to academia has never been greater.
"With our cutting edge tools in the hands of academics like Dr Simpson, the progress of the research is accelerated exponentially".
Andre Simpson adds: "The incorporation of ACD/Labs software is critical for our work with very complex natural mixtures.
"With novel hyphenated NMR approaches it is possible to create vast quantities of spectral data in a matter of hours, but this data may take years to interpret, and some novel structures may be impossible to solve by manual methods.
"ACD/Labs's software helps us manage and interpret this raw spectroscopic data arising from the array of novel chemical structures that are waiting to be discovered in the environment".
The elucidation of the main components in natural organic matter (NOM), found in aquatic, atmospheric, and terrestrial environments, is imperative to understanding its varied role in processes such as carbon cycling, contamination support, and soil fertility.
Due to its insolubility in most organic solvents, NOM is difficult to resolve by conventional analytical techniques such as mass spectrometry and chromatography.
In recent years, NMR has proven to be the most powerful tool for identifying intact structures in complex mixtures of NOM, and multidimensional NMR has made it possible to extract detailed structural information from such mixtures in order to identify ranges of partial structures.
Simpson is using ACD/Labs's NMR, MS, Chromatography, and Structure Naming software to overcome the challenges faced in the interpretation of these results, including lack of standards available for comparison, and the sheer volume of structures that can be present in any one mixture.
Various subsidised software modules will help Simpson more efficiently interpret spectra generated by the LC-SPE-NMR-MS (liquid chromatography-solid phase extraction-nuclear magnetic resonance-mass spectrometry) system at the Environmental NMR Centre.
Furthermore, once the structures are identified, they can be stored in a searchable ACD/SpecManager database allowing efficient library matching to be performed.
Simpson and ACD/Labs have published several articles in recent years pertaining to their collaborative efforts, and Simpson has presented these developments at conferences and ACD/Labs's user meetings.
