MASP - A Program Predicting Mass Spectra of Combinatorial Libraries



C. Steinbeck, K. Berlin, C. Richert, "MASP - A Program Predicting Mass Spectra of Combinatorial Libraries", J. Chem. Inf. Comput. Sci. 1997, 37, 449-457.

MASP, a program predicting fragmentation-free mass spectra of libraries prepared by combinatorial synthesis is presented. MASP combines user-defined building blocks with a non-variable core molecule and calculates isotopically resolved mass spectra. Peak overlap and the abundance of major and minor isotope peaks can be examined interactively and read from a color display of the spectrum. Further, MASP exhaustively screens a Meta-Library Space to identify libraries with minimum peak overlap and maximum diversity. The program operates on a PC platform under MS Windows 95. It may be useful for drug discovery and optimization studies that employ methods of combinatorial synthesis and mass spectrometry-guided in vitro selection.

Program availability

MASP 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.

MASP is citeware. If you use it, we request you to cite our publication a listed above in any resulting publication of yours.

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.

Please refer to the file "license.txt" which is part of this distribution of MASP.

We enourage you to use the source code (available on our home page), modify and improve it and make it available to the scientific community. The program has been developed under MS Visual Basictm 4.0 and we think it can thus easily be enhanced and extended in functionaltity.

Download the program and the source code

PLEASE READ THE README.TXT enclosed with the archives.

The program enclosed in the following archive has been extensively tested under Windows 95. It should run without problem (Although Murphy teaches us that it won't) under Windows NT.

If your browser ist not correctly configured it might try to display the content of the archives below instead of downloading them. If you are using Netscape, just hold the SHIFT-key while clicking on the link. For other browsers please consult the manual or the help file.

We have split program and sourcecode. Download masp_1.0r21_exe.zip to get the program itself. masp_1.0r21_source.zip contains the content of our development directory. We just swept the stuff together and zipped it :-)

Recently (October 23, 1997) a New Release of MASP has been put here. Only the executable is available. Download masp_1.0r22_exe.zip to get this version!




C. Richert, May 2001

Please make sure you read the helpfile before using MASP. In particular, it is important that one counts up the number of VBU's before loading any of them.
Also, most crashes are caused by problems with the Building Blocks Database. Deleting all entries and re-entering only the required ones often solves these problems. The Building Block Database that comes with the program may have to be pruned down to get the proper masses read in by the calculator. MASP does work, though, and has been most valuable for our work!