Article: NMR simulation on a PC

For those chemists fed up with waiting for some free time on the lab workstation to analyse NMR spectra, gNMR could be a real stress-buster. This software package lets you simulate 1-D NMR spectra for any NMR-active nucleus, in single molecules or mixtures, on an ordinary Windows PC.

Now there’s a new version, gNMR 5, which adds OLE automation support so you can paste or drag-and-drop spectra into other programs and edit them by double-clicking. It includes structure drawing tools too, or you can import structures from popular programs like ChemDraw and use them for data entry.

Another very useful new feature is the ability to export spectra using scripting files. The default scripts provided generate raw ASCII y values or (x,y) pairs, and you can also write your own, customised export scripts.

Database support has been improved too, giving you more options to store data for later analysis and parameter prediction. The sample database is now installed and activated by default, and ODBC configuration is now seamless.

Add to this the ability to define your own variables and/or relations between parameters, calculate para-hydrogen-induced polarisation spectra and even optimise the PHIP intensity enhancement factor for each pair of nuclei, and you’ve got a tool that will save you hours of frustration.

Because it’s a PC-based solution, gNMR is also ideal as a teaching tool. Students can use it to explore the effect of changing parameters and practice spectral processing without tying up precious instrument time.

More information about this product...