Ralf W. Glaser
Friedrich-Schiller-University Jena
Fürstengraben 26
D - 07743 Jena
Germany
E-mail: 
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:
- 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.
March 2002: SPSCAN sourcecode is now available under the GNU General Public Licence
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.
see: SPSCAN MANUAL
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For a short introduction to the program I recommend to read an unpublished manuscript, which you can download as PDF file manuscript.pdf (8 pages).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:
- 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
For these problems the tools and routines have been well tested. However, SPSCAN provides much more than that.
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.
Availability
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/
Hardware required
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.
Installation
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.
Stability
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.