General Spectroscopy Packages

A general semiempirical molecular orbital package including parameters for transition metals and for spectroscopy. 

Numerical simulations play an increasingly important role in biological solid-state NMR spectroscopy. In this chapter, we describe some of the most important tools currently used for numerical simulations in solid-state NMR, including a brief theoretical section to provide the basic definitions. The most powerfid tools involve general computer software packages, enabling simulations of essentially all types of experiments with flexibility similar to that of a modern NMR spectrometer. Supplementary software includes programs that allow easy establishment of typical... 

Since the publication of the first edition of this book, there have been many important developments in the field of NMR spectroscopy. These developments have included the award of two Nobel prizes in 2002 to Kurt Wiithrich for his major contributions to biomolecular NMR spectroscopy and in 2003 to Paul C. Lauterbur and Sir Peter Mansfield for their work on MRI, both awards confirming the scientific importance of the general method and its wide application. Consequently, this second edition has been extended to incorporate a number of these pulse sequence developments. Nevertheless, to understand these sophisticated methods it is still necessary that students and newcomers start with the basic experiments and proceed on a step-by-step basis. In this context NMR-SIM is an outstanding, user-friendly simulation program that may be used by both the novice and the expert as an efficient training tool. Therefore, it is no surprise that BRUKER have included NMR-SIM in their latest spectrometer software package TOPSPIN. 

Tel. 904-392-0541, fax 904-392-8722, e-mail zerner qtp.ulf.edu A general semiempirical molecular orbital package including parameters for transition metals and for spectroscopy. VAX and others. 

A general discussion of the use of least-squares fitting in fluorescence measurements may be found in (28). The global analysis of fluorescence data is discussed in (29). Commercially available time-resolved fluorimeters are typically sold with data analysis software included. Available stand-alone packages include the Globals Unlimited suite, which is capable of analysing both time- and frequency-domain data, stopped-flow kinetics, etc. The Center for Fluorescence Spectroscopy at the University of Maryland (USA) also offers software for frequency- and time-domain fluorescence lifetime analysis. 

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