Introduction

If NMR spectroscopy were as simple as UV, IR or most other spectroscopies the life of an NMR spectroscopist would be much less interesting. Fortunately, the physics of NMR is such that the spectroscopist can perform an almost limitless variety of experiments. Different experiments can be used to tease out different sorts of information from the molecular system which can ultimately be used to understand both the structure and dynamics of a molecular system. A downside of this flexibility is the tremendous amount of data that may need to be interpreted. A series of experiments on a reasonably complicated molecule like a protein or nucleic acid can generate literally gigabytes of data. Furthermore, to interpret these data requires correlating the information from the multitude of different experiments. NMRView exists to help the spectroscopist manage and use this vast quantity of information. Other excellent programs, with similar goals, exist. Why use NMRView instead of these?

Useful NMRView is developed by and for NMR spectroscopists. The features are those needed by practicing NMR spectroscopists in their day-to-day work. Of course that doesn’t mean that the features we need coincide exactly with features that every other NMR spectroscopist needs. On the other hand, many of the features we have added are likely to be of use to others. We do listen to requests for new features, and we try to incorporate them as time allows.

Scriptable One of the first features requested after the basic version of NMRView was completed was the ability to automate frequently used operations. The logical way to accomplish this was by incorporating the ability to write scripts: lists of instructions for NMRView to carry out. The best decision made in the development of NMRView was to not develop a new scripting language. Instead, NMRView incorporates the scripting language Tcl (Tool Command Language) into NMRView.

With Tcl, NMRView gained not just the ability to automate simple tasks, but the ability to write complex programs that could be used to carry out novel analyses. Thus the end-user was to a large extent freed from the limitations placed on NMRView by the author’s limited time. They could extend it in entirely new directions.

Starting with version 3.0, NMRView incorporated not just the Tcl language, but its amazing companion, Tk. Tk is a library of Tcl commands that can be used to create graphical user interfaces (GUIs). With this version of NMRView, the entire GUI is created using Tk. Thus, not only can the end-user write new analysis techniques or simple scripts to automate actions, they could add a GUI to these extensions.

Newer versions (since 9.0) also include Jython, the Java implementation of Python, and we’re gradually expanding the number of operations that can be accessed through this scripting language.

Free Finally, NMRView is free software, available to anyone who wishes to use it. This is one way that the developers can contribute to the overall growth of the technique of NMR. While the software is free, we encourage commercial users or academic users with adequate grant funding to maintain annual support contracts.