Explore and simulate NMR spectra - without an NMR workstation!

Are you looking for a way of speeding up your NMR analyses? Do you have a frustrating wait for workstation time whenever you need to process NMR spectral data? Or do you want to teach NMR spectral simulation techniques to students without giving them access to expensive instrumentation?

Then here's the versatile software solution you need: gNMR 5. gNMR is the perfect companion for any chemist who needs NMR analysis without waiting for a workstation. In fact, its simplicity also makes it an excellent resource for teaching NMR techniques and principles.

The chemist's first choice for spectral simulation and analysis

gNMR 5 is a program for simulating one dimensional NMR spectra for any NMR-active nucleus, in single molecules or mixtures. The simulation uses either direct input for chemical shifts and coupling constants, or prediction using chemical structures imported from drawing packages such as ChemDraw. The brand new database greatly improves parameter prediction. A choice of approximate methods lets you simulate the spectra of large molecules, and you can even predict the effects of exchange reactions.

 Five good reasons for using gNMR 5:

1. Reduce costly NMR experimentation time through simulation of molecules with up to 49 spins
2. Work with your existing data: read experimental data, including FID, from your NMR instrument
3. Use the new gNMR database to store your data and improve parameter prediction
4. Benefit from gNMR's powerful spectrum processing functions, simulation methods and predictive capabilities
5. Use OLE automation, structure import and scripting tools to exchange data with other programs

Use gNMR for simulation:

• To predict or to confirm the spectrum for a new chemical compound
• To calculate spectral parameters needed for publication
• To prove reaction mechanisms
• gNMR is also an invaluable teaching tool - let your students explore the effect of changing parameters and practice spectrum processing off-line

Teach NMR simulation on a PC!

For the solution of all but the most trivial problems in NMR, simulation is essential. Let your students and trainees experiment and explore the effects of instrument power, phasing problems, exchange reactions, coupling and decoupling. With gNMR 5, they can learn and practice NMR spectral simulation without needing access to an NMR instrument!

A low-cost software solution

With gNMR 5 you can simulate spectra, regardless of the power of your NMR instrument, so you and your colleagues can get the benefit of the most recent advances in instrumentation for a fraction of the cost!

What's New in gNMR v.5.0

• The gNMR engine has been completely rewritten to make it run with greater efficiency, precision and reliability without substantial changes to the familiar gNMR interface.
• To work with several open files you can now run multiple instances of gNMR simultaneously; this is less confusing than opening multiple files as with previous versions.
• Full OLE automation support has been added: you can now paste or drag-and-drop spectra into other programs and edit them by double-clicking.
• You can now define your own variables and/or relations between parameters. This means, for example, that you can optimise the sum of two coupling constants while keeping their difference constant, or force one rate to remain twice as large as another.
• You can now calculate para-hydrogen-induced polarization spectra and even optimise the PHIP intensity enhancement factor for each pair of nuclei.
• Structure drawing tools are now included, or you can import structures from popular programs like ChemDraw and use them for data entry.
• Database support has been improved: the sample database is now installed and activated by default, and ODBC configuration is now seamless.
• You can now export spectra using scripting files. The default scripts that are provided generate raw ASCII y values or (x,y) pairs, and you can also write your own, customised export scripts.
• You can now open data and spectrum files created by earlier versions of gNMR and gSPG (the supplied processing utility for imported spectra) without having to go through the gCVT conversion utility (gCVT is still included in the package for converting back to older versions, or for converting multiple files).

System Requirements
gNMR v.5.0 requires:

• Pentium or higher CPU
• Windows 98/ME/2000/XP
• A Pentium II or higher
• At least 64 Mb of memory
• Windows 2000/XP are recommended
• The default installation requires about 50 Mb of disk space.

The size of the systems gNMR will simulate is limited by available memory and by your patience.