Ralf W. Glaser
Dornburger Str. 23
D - 07740 Jena
SPSCAN is a program for the semi-automatic evaluation of high-resolution NMR spectra of biological macromolecules.
November 2007: The program is now about 12 years old and has not been
maintained for many years. I do not recommended to use SPSCAN as a general tool
for NMR spectra evaluation. Better software is available by now. In fact it is not advisable to have a look at this
software, except for the following:
March 2002: SPSCAN sourcecode is now available under the GNU General Public Licence
- You are already familiar with SPSCAN. You want to use those functions of SPSCAN
that are not yet available in other NMR programs
- You want to compare the performance of SPSCAN implementation of some
routines with other implementations.
- You are looking for some pieces of its code to adapt it for other software.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
Spscan comes with a comprehensive manual in html format. A part of the manual also covers the internal functions of the program, and helps to modify the program and insert new functions.
Copyright (C) 1994-2002 Ralf W. Glaser
SPSCAN supports semi-automatic assignment of NMR spectra of biological macromolecules. Development of the program was started in the laboratory of Prof. Kurt Wüthrich at ETH Zürich under grant Gl 237/1-1 of the Deutsche Forschungsgemeinschaft.
Input and output formats are compatible with XEASY (Ch. Bartels, T.-H. Xia, M. Billeter, P. Güntert and K. Wüthrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 5, 1-10). SPSCAN also reads spectra in NMRPipe and Bruker (2rr, 3rrr) formats. All output is compatible with DYANA.
For a short introduction to the program I recommend to read an unpublished manuscript, which you can download as PDF file manuscript.pdf (8 pages).
Who needs SPSCAN ?
SPSCAN is the recommended program to:
For these problems the tools and routines have been well tested. However, SPSCAN provides much more than that.
- Pick peaks in 3D spectra if you know the approximate position in two dimensions
- Integrate 15N and 13C-edited 3D NOESY spectra
- Integrate series of 2D spectra (exchange or relaxation experiments)
- Evaluate 4D --> 3D reduced dimensionality (projected) experiments
- Extract coupling constants from ECOSY spectra
What makes SPSCAN different from other NMR evaluation programs ?
- The "semi-automatic" approach. SPSCAN provides many tools to speed up routine tasks, but it does not attempt fully automated assignment. The human user should always know, on which data a certain decision was based.
- A fairly well documented source code together with object-oriented programming style and a macro language allow the development of additional tools in any laboratory.
SPSCAN sourcecode, Release 1.1.0 is available under the GNU General Public Licence. You can download the code from http://www.uni-jena.de/~b1glra/spscan/download/
Executables are available for Linux and IRIX 6. SPSCAN is expected to compile on any UNIX with X11 and a C++ compiler that supports exception handling.
is simple. The program consists of a single executable. It needs a few libraries and macros. The path to find those and other configuration information is taken from a file ~/.Spscan. In addition, you can put a .Spscan file in the working directory, in order to set project-specific paths.
Admittedly, spscan is not amongst the most stable programs. Only the frequently used routines are well debugged. A number of rarely used routines work only in a special context, and may simply crash if things are done in the "wrong" order.