SIMPLTN, a Program for the Simulation of Pulse NMR Spectra

✍ Scribed by Tim Allman; Alex D. Bain; Joel R. Garbow

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 160 KB
• Volume: 123
• Category: Article
• ISSN: 1064-1858
• DOI: 10.1006/jmra.1996.0210

✦ Synopsis

SIMPLTN, a computer program for the simulation of pulse and lations provide familiarity with the experiment before valutwo-dimensional NMR, is described and illustrated. The program able spectrometer time is wasted, and can be used to optimize is menu-driven and is designed to run as much like a spectrometer parameters ahead of time. Simulations are reproducible, and as possible. This approach allows a complete density-matrix calcuproduce perfect spectra, or spectra with controlled imperfeclation to be performed, yet still makes the program easy to use. tions. When unexpected phenomena occur ( 27), simulations SIMPLTN serves as a learning tool, and allows the design and can be very helpful in deciding whether the artifact is real testing of new pulse NMR methods. A spin system and a pulse (28)(29)(30)(31), or some sort of instrumental effect. For small spin program are defined, and then the program calculates an FID.

systems, the analytical expressions can be calculated (19-

The simulated data can then be transformed, inspected, and plot- 21, 25, 32), and compared with theory (33, 34). For more ted using a variety of commercial NMR software packages. Syscomplex systems, where the analytical expressions are too tems of up to six strongly coupled spins, and almost any common liquid-state pulse program, can be simulated. SIMPLTN includes complicated, numerical simulations can be used.

a batch mode in which simulations may be queued, and parameters

No single approach to simulation can satisfy all these may be systematically varied. This paper gives an overview of the requirements. The approach that we have taken here is to program, some of the unique theoretical features of the program, design a simulation program, SIMPLTN, which resembles and examples of its use.