Summary of SPSCAN features and routines
SPSCAN can be used to solve some tasks that are specific for work with the program XEASY:
- Integrate 2D spectra with a given peaklist, adapt peak positions and lineshape.
- Search in a 3D spectrum for peaks, the positions of which are known in 2 dimensions, integrate the peaks.
- Set a number of default assignments
- Evaluate reduced dimensionality spectra and automatically assign the peaks.
- Create pseudo-spectra, strips of which represent the projected dimension of reduced dimensionality spectra. They can directly be compared with strips of "normal" spectra.
- Evaluate ECOSY experiments with a very simple and fast tool.
- Extract lineshapes from a spectrum that might be useful to assign NOESY peaks which cannot be assigned by NOAH.
- Correct the peak volumes for ROESY or similar experiments.
- Run macros that do the steps described above.
Routines to establish sequential connectivities between fragments, to get the fragment type, and to map fragments to the sequence are under development.
- Check and reorganize assignments of XEASY peaklists, e.g. remove invalid atom names and map the assignment to the valid name, or detect errors in the assignment of degenerate protons.
- Adapt the assignment numbers in XEASY peaklists to a standard proton list.
- Take assignments from one peaklist into another on the basis of peak position.
- Combine peaklists without redundency, find peaks that are in one list but not in another.
SPSCAN can read XEASY 16bit, NMRPipe and Bruker "rr"/"rrr" spectal file formats. SPSCAN can write XEASY 16bit spectal file format. Peaklist, coupling constant, sequence and "proton" list formats are compatible with XEASY and DYANA.
last update: March 27th, 1997
Dr. Ralf W. Glaser
Institut für Molekularbiologie & Biophysik