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New Version of Adept Scientific’s gNMR Software Extends NMR Spectral Simulation and Data Processing on a PC

Adept Scientific announces the release of gNMR 5.0, the latest version of its NMR spectral simulation and analysis software. Popular as a teaching tool because it allows students to learn and practice NMR simulation without needing access to expensive instrumentation, gNMR is also invaluable in research laboratories as it allows processing of experimental data off-line on a PC and so conserves instrument workstation time. This latest version includes full OLE automation support; extended database support; new data export options using scripting files; and built-in structure drawing and import tools.

NMR instruments are costly, and most chemists working with NMR spectra are familiar with the frustration of waiting for workstation time in order to carry out simulation and analysis work. gNMR addresses this by allowing these spectral processing tasks to be carried out on a desktop PC. This also means that chemists can carry out the most up-to-date simulation methods without having to invest in new instrumentation.

gNMR is a program for simulating one-dimensional NMR spectra for any NMR-active nucleus, in single molecules or mixtures. It allows chemists to predict or confirm the spectrum of a new chemical compound, calculate spectral parameters and prove reaction mechanisms.

The simulation uses either direct input for chemical shifts and coupling constants, or prediction using chemical structures which can now, with this new version, be imported from drawing packages such as ChemDraw or generated by the new structure drawing tools within gNMR.

gNMR’s database support has been enhanced in Version 5.0, extending the options for storing data and predicting parameters. A choice of approximate methods lets users simulate the spectra of large molecules, and even predict the effects of exchange reactions.

New scripting routines make it easy to export spectra. Ready-made scripts generate raw ASCII y values or (x,y) pairs, and users can also write their own, customised export scripts. Full OLE automation support has also been added, allowing spectra to be pasted or dragged and dropped into other programs; they can be edited later at the click of a mouse.

Other new features in gNMR 5.0 include the ability to calculate para-hydrogen-induced polarisation spectra and optimise the PHIP intensity enhancement factor for each pair of nuclei. Users can also now define variables and/or relations between parameters; this means, for example, that they can optimise the sum of two coupling constants while keeping their difference constant, or force one rate to remain twice as large as another.

As a teaching tool, gNMR allows students and trainees to experiment and explore the effect of changing parameters and practice spectrum processing off-line, and study phasing problems, exchange reactions, coupling and decoupling. With gNMR, they can learn and practice NMR spectral simulation without needing access to an NMR instrument.

gNMR is supplied and supported worldwide by Adept Scientific plc, Amor Way, Letchworth, Herts. SG6 1ZA; telephone (01462) 480055, fax (01462) 480213, email gnmr@adeptscience.co.uk; or see Adept’s World Wide Web site http://www.adeptscience.co.uk/. Adept Scientific is one of the world’s leading suppliers of software and hardware products for research, scientific, engineering and technical applications on desktop computers.

With offices in the UK, USA, Germany and throughout the Nordic region, Adept Scientific is one of the world’s leading suppliers of software and hardware products for research, scientific, engineering and technical applications on desktop computers.