NMR data analysis software

2005-11-06T16:05:00.000-08:00

Although the software packages come with spectrometer by vendors like Bruker, Varian have functions for NMR data processing and analysis, the functions are limited. Dedicated packages are available for data processing and analysis. Here are the softwares I have heard of a lot or had personal experience:

CARA
Written in C/C++, developed by Wüthrich's group, it is an superset of former XEASY. It is robust, free. Installation is so easy since it composes of only one file. The quality of coding is professional. People related to Wüthrich's group are all, I think, using it.

NMRView
Original version is NMRViewC, using Tcl/Tk on C base. Now Bruce A. Johnson plans to switch to Java. I have been using NMRViewC for quite a while. The latest C version is 5.2.2_01, and is no longer under development. Numerous user-contributed add-ons are available for the C version. This was good at one point since the GUI is written in Tcl/Tk, people can extend its functionality freely. The back side is that there was not an official release of the add-ons. Coding quality of NMRViewC is poor. It is buggy, collapses occasionally in older versions. Tcl is not a good scripting language for big project(see The Art of Unix Programming). Documentation is poorly written and learning curve is quite steep.
No experience on NMRViewJ. My colleague told me it was slow besides as buggy as the C version. But that was NMRViewJ v5.x.
The software is though still free. But the developer hopes users can contribute.
There was a maillist for NMRView, and maybe still is, but you cannot find its archive or find a way to join now (Let me know if this is wrong).

Sparky
Written in Python/Tk/C. No longer under development. There is now a maillist on yahoo.com devoted to sparky. My former colleague told me he loved sparky so much more than NMRView because it was written in python, an OOP language, while NMRView was so buggy at that time.

CCPNMR-Analysis
CCPNMR is a suite. Analysis is the component competes with NMRView, Sparky or CARA. By design, this is the software that should do all the things best. Unfortunately, by sticking to a rigorous data model, it is slow. It took ideas from Sparky, so if you want a live one, maybe this is the choice to Sparky.

Felix
Commercial, expensive, Felix is more than just a data analysis software. It was the first NMR software I used and its tutorials are good for beginners. Its documentation is good, or may be the best, compared to other NMR softwares, though there are still a bunch of undocumented command or hints.
The Windows version Felix 2000 is pretty buggy since it was the first porting from SGI Irix to Windows. I still think Accelrys' decision to port felix to Windows not Linux was a mistake. Anyway, finally it seems that they realized this and now they have a Felix 2004 for Linux. Not sure how much improvement they bring out in the new version but so far as I know, Felix 2002 added limited functionality compared to Felix 2000 by checking the Felix command language.

A NMRUser's space

2005-11-05T16:18:00.000-08:00

I am setting up this blog as a space reserved for a NMR User. Main focus will be high resolution solution NMR for biomacromolecules. I will post my own experience, point of view accumulated in my journey of solution NMR.